vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:51:31
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.49
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.35 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.16 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.16 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.49
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.35 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 20 3.23 17 3.24
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.24
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 19 4.09 17 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 19 4.09 17 4.09
17 0.049 0.250 0.020- 3 3.16 5 3.16 9 3.24 12 3.24 2 3.35 8 3.35 7 3.49 1 3.49
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.019912640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 20 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 4.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 4.000000
0.250000 0.333333 0.250000 4.000000
-0.250000 -0.333333 0.250000 4.000000
0.500000 0.333333 0.250000 4.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 4.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 4.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 4.000000
0.034883 0.033196 0.035420 4.000000
-0.034883 -0.033196 0.035420 4.000000
0.069767 0.033196 0.035420 4.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 4.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.500000 0.333333 0.000000 0.02083333 6 t-inv F
0.000000 0.000000 0.250000 0.02083333 7 t-inv F
0.250000 0.000000 0.250000 0.02083333 8 t-inv F
-0.250000 0.000000 0.250000 0.02083333 9 t-inv F
0.500000 0.000000 0.250000 0.02083333 10 t-inv F
0.000000 0.333333 0.250000 0.02083333 11 t-inv F
0.250000 0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 13 t-inv F
0.500000 0.333333 0.250000 0.02083333 14 t-inv F
0.000000 0.000000 0.500000 0.02083333 15 t-inv F
0.250000 0.000000 0.500000 0.02083333 16 t-inv F
0.500000 0.000000 0.500000 0.02083333 17 t-inv F
0.000000 0.333333 0.500000 0.02083333 18 t-inv F
0.250000 0.333333 0.500000 0.02083333 19 t-inv F
0.500000 0.333333 0.500000 0.02083333 20 t-inv F
0.000000 -0.333333 0.000000 0.02083333 4 t-inv F
0.250000 -0.333333 0.000000 0.02083333 5 t-inv F
0.500000 -0.333333 0.000000 0.02083333 6 t-inv F
0.000000 -0.333333 0.250000 0.02083333 11 t-inv F
0.250000 -0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 0.333333 0.250000 0.02083333 13 t-inv F
0.500000 -0.333333 0.250000 0.02083333 14 t-inv F
0.000000 -0.333333 0.500000 0.02083333 18 t-inv F
0.250000 -0.333333 0.500000 0.02083333 19 t-inv F
0.500000 -0.333333 0.500000 0.02083333 20 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 5 t-inv T
0.000000 0.000000 -0.250000 0.02083333 7 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 8 t-inv T
0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 10 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 11 t-inv T
0.000000 0.333333 -0.250000 0.02083333 11 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 12 t-inv T
-0.250000 0.333333 -0.250000 0.02083333 12 t-inv T
0.250000 0.333333 -0.250000 0.02083333 13 t-inv T
0.250000 -0.333333 -0.250000 0.02083333 13 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 14 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 14 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 16 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 19 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 19 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 20 k-points in BZ NKDIM = 20 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 48
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.083
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.083
0.03488336 0.03319604 0.03541987 0.083
-0.03488336 -0.03319604 0.03541987 0.083
0.06976672 0.03319604 0.03541987 0.083
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.083
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.083
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.083
0.25000000 0.33333333 0.25000000 0.083
-0.25000000 -0.33333333 0.25000000 0.083
0.50000000 0.33333333 0.25000000 0.083
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.083
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01991264
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.14054711
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 7 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 8 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 9 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 11 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 12 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 13 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 14 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 15 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 16 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 17 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 18 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 19 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 20 : 0.5000 0.3333 0.5000 plane waves: 4800
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 79041. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 43581. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 3276. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.6050037E+03 (-0.5418143E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2177.72648230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36330789
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00769836
eigenvalues EBANDS = -575.63713211
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.00373911 eV
energy without entropy = 605.01143747 energy(sigma->0) = 605.00758829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.7039899E+03 (-0.6936156E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2177.72648230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36330789
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.63469657
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.98612699 eV
energy without entropy = -98.98612699 energy(sigma->0) = -98.98612699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) :-0.4028309E+02 (-0.4022019E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2177.72648230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36330789
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.91778666
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.26921708 eV
energy without entropy = -139.26921708 energy(sigma->0) = -139.26921708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) :-0.3569603E+00 (-0.3569369E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2177.72648230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36330789
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.27474693
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62617735 eV
energy without entropy = -139.62617735 energy(sigma->0) = -139.62617735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8768
total energy-change (2. order) :-0.6135885E-02 (-0.6135825E-02)
number of electron 160.0000235 magnetization
augmentation part -16.1305585 magnetization
Broyden mixing:
rms(total) = 0.31142E+01 rms(broyden)= 0.31139E+01
rms(prec ) = 0.36139E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2177.72648230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36330789
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.28088281
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63231323 eV
energy without entropy = -139.63231323 energy(sigma->0) = -139.63231323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.1191090E+02 (-0.3270393E+01)
number of electron 160.0000222 magnetization
augmentation part -15.2623876 magnetization
Broyden mixing:
rms(total) = 0.15963E+01 rms(broyden)= 0.15962E+01
rms(prec ) = 0.16426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
1.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2115.30417117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03734735
PAW double counting = 10938.48803349 -10829.21551938
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.07483532
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72141163 eV
energy without entropy = -127.72141163 energy(sigma->0) = -127.72141163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.3371414E-01 (-0.2660879E+00)
number of electron 160.0000217 magnetization
augmentation part -15.3011033 magnetization
Broyden mixing:
rms(total) = 0.87423E+00 rms(broyden)= 0.87411E+00
rms(prec ) = 0.89992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8325
1.2138 2.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2105.48039738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63045134
PAW double counting = 13429.99178752 -13323.58842695
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.65627369
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75512577 eV
energy without entropy = -127.75512577 energy(sigma->0) = -127.75512577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.6745854E-01 (-0.8375215E-01)
number of electron 160.0000217 magnetization
augmentation part -15.4885591 magnetization
Broyden mixing:
rms(total) = 0.15348E+00 rms(broyden)= 0.15343E+00
rms(prec ) = 0.20891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.3756 1.0577 1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2118.07998206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72481461
PAW double counting = 16313.85248701 -16204.12496832
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.54266895
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82258431 eV
energy without entropy = -127.82258431 energy(sigma->0) = -127.82258431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7360
total energy-change (2. order) : 0.5309215E-01 (-0.2988946E-01)
number of electron 160.0000217 magnetization
augmentation part -15.3725407 magnetization
Broyden mixing:
rms(total) = 0.48499E-01 rms(broyden)= 0.48474E-01
rms(prec ) = 0.59098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
2.2623 1.3683 0.9842 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2113.12500932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.74986611
PAW double counting = 16163.39696649 -16054.70990516
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.42914368
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76949216 eV
energy without entropy = -127.76949216 energy(sigma->0) = -127.76949216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.4041418E-03 (-0.1862395E-02)
number of electron 160.0000217 magnetization
augmentation part -15.3999496 magnetization
Broyden mixing:
rms(total) = 0.22040E-01 rms(broyden)= 0.22034E-01
rms(prec ) = 0.27719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
2.6510 2.2751 1.0558 1.0558 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2115.48383426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82896511
PAW double counting = 16091.89235049 -15982.78140540
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.57370564
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76989630 eV
energy without entropy = -127.76989630 energy(sigma->0) = -127.76989630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.1991341E-02 (-0.2939926E-03)
number of electron 160.0000217 magnetization
augmentation part -15.3945098 magnetization
Broyden mixing:
rms(total) = 0.13249E-01 rms(broyden)= 0.13248E-01
rms(prec ) = 0.15440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
2.5632 2.3191 1.2486 1.0715 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2116.84496984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96279537
PAW double counting = 16110.40171525 -16000.98149603
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.65766580
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77188764 eV
energy without entropy = -127.77188764 energy(sigma->0) = -127.77188764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) : 0.7021471E-04 (-0.6807720E-04)
number of electron 160.0000217 magnetization
augmentation part -15.3877298 magnetization
Broyden mixing:
rms(total) = 0.35401E-02 rms(broyden)= 0.35388E-02
rms(prec ) = 0.39001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
2.6247 2.6247 1.4358 1.4358 0.9794 0.9794 0.8187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2116.48242682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95474500
PAW double counting = 16099.74722590 -15990.41913525
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.91995966
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77181743 eV
energy without entropy = -127.77181743 energy(sigma->0) = -127.77181743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.5012630E-04 (-0.8718491E-05)
number of electron 160.0000217 magnetization
augmentation part -15.3891226 magnetization
Broyden mixing:
rms(total) = 0.29081E-02 rms(broyden)= 0.29081E-02
rms(prec ) = 0.35053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.8792 2.2975 1.8920 1.2549 1.2549 0.8856 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2116.59874822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95874260
PAW double counting = 16085.97271134 -15976.64422382
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.80808285
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77186755 eV
energy without entropy = -127.77186755 energy(sigma->0) = -127.77186755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) : 0.2269766E-05 (-0.5519294E-05)
number of electron 160.0000217 magnetization
augmentation part -15.3876083 magnetization
Broyden mixing:
rms(total) = 0.68357E-03 rms(broyden)= 0.68329E-03
rms(prec ) = 0.82337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5795
3.0541 2.5657 1.7479 1.6026 1.2834 1.2443 0.9024 0.9074 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2116.51250072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96030926
PAW double counting = 16092.29604033 -15982.99195363
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.87149392
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77186528 eV
energy without entropy = -127.77186528 energy(sigma->0) = -127.77186528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.1516873E-06 (-0.5208742E-06)
number of electron 160.0000217 magnetization
augmentation part -15.3876083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.51088835
-Hartree energ DENC = -2116.54264180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96130205
PAW double counting = 16090.99274071 -15981.68676129
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.84423851
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77186543 eV
energy without entropy = -127.77186543 energy(sigma->0) = -127.77186543
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.4114 2 -86.4312 3 -86.4285 4 -86.4177 5 -86.4285
6 -86.4177 7 -86.4114 8 -86.4312 9 -86.4302 10 -86.4370
11 -86.4360 12 -86.4313 13 -80.3312 14 -80.3334 15 -80.3312
16 -80.3334 17 -35.0147 18 -35.0181 19 -35.0183 20 -35.0210
E-fermi : 3.9365 XC(G=0): -9.4175 alpha+bet :-11.1188
Fermi energy: 3.9365365556
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3202 2.00000
2 -45.3200 2.00000
3 -45.3181 2.00000
4 -45.3179 2.00000
5 -23.3762 2.00000
6 -23.3729 2.00000
7 -23.3719 2.00000
8 -23.3712 2.00000
9 -23.3618 2.00000
10 -23.3616 2.00000
11 -23.3575 2.00000
12 -23.3561 2.00000
13 -23.3557 2.00000
14 -23.3548 2.00000
15 -23.3458 2.00000
16 -23.3451 2.00000
17 -22.8181 2.00000
18 -22.8120 2.00000
19 -22.8083 2.00000
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43 -6.8893 2.00000
44 -6.8866 2.00000
45 -0.0640 2.00000
46 -0.0584 2.00000
47 0.1103 2.00000
48 0.1166 2.00000
49 0.5517 2.00000
50 0.5545 2.00000
51 0.5967 2.00000
52 0.5990 2.00000
53 0.9191 2.00000
54 0.9236 2.00000
55 1.1405 2.00000
56 1.1443 2.00000
57 1.1813 2.00000
58 1.1912 2.00000
59 1.2628 2.00000
60 1.2642 2.00000
61 1.4434 2.00000
62 1.4579 2.00000
63 1.4972 2.00000
64 1.5081 2.00000
65 1.8431 2.00000
66 1.8477 2.00000
67 2.1759 2.00000
68 2.1825 2.00000
69 2.5996 2.00000
70 2.6215 2.00000
71 2.6895 2.00000
72 2.6983 2.00000
73 2.7894 2.00000
74 2.7989 2.00000
75 2.9725 2.00000
76 2.9795 2.00000
77 3.0631 2.00000
78 3.0761 2.00000
79 3.4145 2.00000
80 3.4220 2.00000
81 5.4709 0.00000
82 5.4753 0.00000
83 6.0977 0.00000
84 6.1011 0.00000
85 6.1691 0.00000
86 6.1728 0.00000
87 6.3434 0.00000
88 6.3453 0.00000
89 6.4183 0.00000
90 6.4223 0.00000
91 6.5778 0.00000
92 6.5829 0.00000
93 7.7143 0.00000
94 7.7173 0.00000
95 7.9850 0.00000
96 7.9864 0.00000
97 8.2308 0.00000
98 8.2484 0.00000
99 8.5132 0.00000
100 8.5148 0.00000
101 8.7381 0.00000
102 8.7574 0.00000
103 8.8488 0.00000
104 8.8538 0.00000
105 9.0731 0.00000
106 9.0865 0.00000
107 9.3441 0.00000
108 9.3540 0.00000
109 9.4660 0.00000
110 9.4695 0.00000
111 9.5616 0.00000
112 9.5808 0.00000
113 9.8599 0.00000
114 9.8755 0.00000
115 10.0439 0.00000
116 10.0611 0.00000
117 10.2166 0.00000
118 10.2313 0.00000
119 10.3884 0.00000
120 10.4046 0.00000
121 11.1473 0.00000
122 11.1673 0.00000
123 11.4467 0.00000
124 11.4662 0.00000
125 11.7409 0.00000
126 11.7525 0.00000
127 11.8975 0.00000
128 11.9036 0.00000
k-point 20 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3201 2.00000
2 -45.3199 2.00000
3 -45.3180 2.00000
4 -45.3179 2.00000
5 -23.3716 2.00000
6 -23.3706 2.00000
7 -23.3692 2.00000
8 -23.3683 2.00000
9 -23.3682 2.00000
10 -23.3678 2.00000
11 -23.3617 2.00000
12 -23.3597 2.00000
13 -23.3496 2.00000
14 -23.3492 2.00000
15 -23.3483 2.00000
16 -23.3480 2.00000
17 -22.8130 2.00000
18 -22.8102 2.00000
19 -22.8101 2.00000
20 -22.8078 2.00000
21 -8.8692 2.00000
22 -8.8618 2.00000
23 -8.6797 2.00000
24 -8.6721 2.00000
25 -8.4283 2.00000
26 -8.4201 2.00000
27 -8.2555 2.00000
28 -8.2462 2.00000
29 -8.0529 2.00000
30 -8.0465 2.00000
31 -8.0340 2.00000
32 -8.0277 2.00000
33 -7.5723 2.00000
34 -7.5583 2.00000
35 -7.4675 2.00000
36 -7.4582 2.00000
37 -7.2643 2.00000
38 -7.2588 2.00000
39 -7.1441 2.00000
40 -7.1376 2.00000
41 -6.9179 2.00000
42 -6.9116 2.00000
43 -6.9057 2.00000
44 -6.9005 2.00000
45 -0.1449 2.00000
46 -0.1404 2.00000
47 -0.0046 2.00000
48 -0.0010 2.00000
49 0.3809 2.00000
50 0.3836 2.00000
51 0.5413 2.00000
52 0.5444 2.00000
53 0.9834 2.00000
54 0.9848 2.00000
55 1.0151 2.00000
56 1.0181 2.00000
57 1.2851 2.00000
58 1.2921 2.00000
59 1.4093 2.00000
60 1.4174 2.00000
61 1.6533 2.00000
62 1.6607 2.00000
63 1.8107 2.00000
64 1.8188 2.00000
65 1.9260 2.00000
66 1.9332 2.00000
67 2.2077 2.00000
68 2.2162 2.00000
69 2.3124 2.00000
70 2.3146 2.00000
71 2.5069 2.00000
72 2.5130 2.00000
73 2.8242 2.00000
74 2.8317 2.00000
75 2.8520 2.00000
76 2.8591 2.00000
77 2.9710 2.00000
78 2.9758 2.00000
79 3.4465 2.00000
80 3.4540 2.00000
81 5.3295 0.00000
82 5.3326 0.00000
83 6.1083 0.00000
84 6.1107 0.00000
85 6.1186 0.00000
86 6.1230 0.00000
87 6.2636 0.00000
88 6.2649 0.00000
89 6.6707 0.00000
90 6.6764 0.00000
91 6.7491 0.00000
92 6.7538 0.00000
93 7.5943 0.00000
94 7.5990 0.00000
95 7.7881 0.00000
96 7.7916 0.00000
97 8.4446 0.00000
98 8.4510 0.00000
99 8.5884 0.00000
100 8.5988 0.00000
101 8.7889 0.00000
102 8.8087 0.00000
103 9.0029 0.00000
104 9.0199 0.00000
105 9.1765 0.00000
106 9.1830 0.00000
107 9.2935 0.00000
108 9.3100 0.00000
109 9.3383 0.00000
110 9.3448 0.00000
111 9.8068 0.00000
112 9.8291 0.00000
113 10.0101 0.00000
114 10.0433 0.00000
115 10.1182 0.00000
116 10.1482 0.00000
117 10.3636 0.00000
118 10.3797 0.00000
119 10.4662 0.00000
120 10.4732 0.00000
121 11.4025 0.00000
122 11.4111 0.00000
123 11.4719 0.00000
124 11.4796 0.00000
125 11.4839 0.00000
126 11.5080 0.00000
127 11.7641 0.00000
128 11.7868 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.526 45.393 -0.001 -0.002 0.002 -0.002 -0.002 0.002
45.393 52.133 -0.002 -0.002 0.002 -0.002 -0.003 0.003
-0.001 -0.002 8.262 -0.000 -0.000 11.199 -0.001 -0.000
-0.002 -0.002 -0.000 8.265 0.004 -0.001 11.204 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.204
-0.002 -0.002 11.199 -0.001 -0.000 15.200 -0.001 -0.000
-0.002 -0.003 -0.001 11.204 0.005 -0.001 15.207 0.006
0.002 0.003 -0.000 0.005 11.204 -0.000 0.006 15.207
total augmentation occupancy for first ion, spin component: 1
9.138 -4.912 -0.129 -0.253 0.138 0.048 0.101 -0.050
-4.912 3.018 0.115 0.219 -0.123 -0.040 -0.081 0.041
-0.129 0.115 3.781 0.001 -0.033 -1.048 0.009 0.014
-0.253 0.219 0.001 4.336 0.554 0.009 -1.353 -0.303
0.138 -0.123 -0.033 0.554 4.353 0.014 -0.303 -1.362
0.048 -0.040 -1.048 0.009 0.014 0.312 -0.004 -0.007
0.101 -0.081 0.009 -1.353 -0.303 -0.004 0.450 0.138
-0.050 0.041 0.014 -0.303 -1.362 -0.007 0.138 0.455
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3049.59088 -2950.96219 -3038.98327 0.00000 0.00000 -5.11918
Hartree 687.41543 740.20669 688.91592 -0.00000 -0.00000 -3.13729
E(xc) -591.86778 -591.69053 -591.84147 -0.00000 0.00000 -0.00412
Local -512.71483 -664.61172 -524.33702 0.00000 0.00000 8.15543
n-local 708.32749 709.72813 709.48425 -0.12930 -0.05359 0.01232
augment -226.20318 -226.22619 -226.48823 0.00000 -0.00000 -0.00312
Kinetic 2417.49142 2416.56585 2415.54597 0.09233 -0.05579 0.03084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8792106 -1.7268166 -2.4407144 0.0000000 0.0000000 -0.0651161
in kB -5.9275985 -5.4469016 -7.6987510 0.0000000 0.0000000 -0.2053960
external PRESSURE = -6.3577504 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 -.115E+02 -.189E+02 -.130E+02 0.117E+02 0.190E+02 0.259E+00 -.233E+00 -.102E+00 0.135E-03 -.245E-03 -.160E-03
-.133E+02 0.114E+02 -.194E+02 0.135E+02 -.116E+02 0.195E+02 -.246E+00 0.256E+00 -.935E-01 -.156E-03 0.256E-03 -.152E-03
-.113E+02 -.113E+02 0.190E+02 0.115E+02 0.115E+02 -.191E+02 -.285E+00 -.294E+00 0.139E+00 -.129E-03 -.254E-03 0.162E-03
0.121E+02 0.122E+02 0.186E+02 -.123E+02 -.124E+02 -.187E+02 0.248E+00 0.241E+00 0.106E+00 0.156E-03 0.248E-03 0.144E-03
-.113E+02 0.113E+02 0.190E+02 0.115E+02 -.115E+02 -.191E+02 -.285E+00 0.294E+00 0.139E+00 -.129E-03 0.254E-03 0.162E-03
0.121E+02 -.122E+02 0.186E+02 -.123E+02 0.124E+02 -.187E+02 0.248E+00 -.241E+00 0.106E+00 0.156E-03 -.248E-03 0.144E-03
0.128E+02 0.115E+02 -.189E+02 -.130E+02 -.117E+02 0.190E+02 0.259E+00 0.233E+00 -.102E+00 0.135E-03 0.245E-03 -.160E-03
-.133E+02 -.114E+02 -.194E+02 0.135E+02 0.116E+02 0.195E+02 -.246E+00 -.256E+00 -.935E-01 -.156E-03 -.256E-03 -.152E-03
-.129E+02 0.293E-12 -.351E+02 0.129E+02 -.126E-13 0.353E+02 -.450E-01 0.000E+00 -.200E+00 0.538E-04 -.111E-12 -.150E-03
0.125E+02 -.185E-12 -.298E+02 -.126E+02 0.267E-14 0.301E+02 0.588E-01 0.000E+00 -.235E+00 -.550E-04 0.388E-13 -.988E-04
0.125E+02 0.483E-12 0.298E+02 -.126E+02 0.572E-14 -.300E+02 0.545E-01 0.000E+00 0.238E+00 -.608E-04 0.584E-13 0.103E-03
-.121E+02 0.697E-12 0.314E+02 0.121E+02 -.265E-14 -.316E+02 -.676E-01 0.000E+00 0.279E+00 0.737E-04 -.929E-13 0.147E-03
0.304E-01 0.271E+00 -.292E+01 -.351E-01 -.260E+00 0.298E+01 0.845E-03 -.847E-02 -.126E-01 0.106E-05 -.346E-04 -.929E-04
0.172E-01 -.820E-01 0.126E+01 -.347E-01 0.866E-01 -.132E+01 0.625E-02 -.275E-02 0.165E-01 0.186E-04 -.101E-04 0.758E-04
0.304E-01 -.271E+00 -.292E+01 -.351E-01 0.260E+00 0.298E+01 0.845E-03 0.847E-02 -.126E-01 0.106E-05 0.346E-04 -.929E-04
0.172E-01 0.820E-01 0.126E+01 -.347E-01 -.866E-01 -.132E+01 0.625E-02 0.275E-02 0.165E-01 0.186E-04 0.101E-04 0.758E-04
0.307E+02 0.200E-12 0.232E+02 -.303E+02 -.117E-14 -.231E+02 -.333E+00 0.000E+00 -.311E+00 -.810E-04 -.123E-12 -.109E-03
-.316E+02 0.167E-12 0.126E+02 0.312E+02 0.230E-14 -.126E+02 0.379E+00 0.000E+00 -.974E-01 0.481E-04 0.149E-12 -.211E-03
-.316E+02 0.126E-11 -.125E+02 0.312E+02 0.170E-13 0.124E+02 0.372E+00 0.000E+00 0.912E-01 0.377E-04 0.118E-12 0.209E-03
0.316E+02 0.127E-11 -.149E+02 -.312E+02 -.324E-13 0.148E+02 -.386E+00 0.000E+00 0.656E-01 -.621E-04 -.155E-12 0.119E-03
-----------------------------------------------------------------------------------------------
0.739E-03 0.875E-11 0.589E-01 -.178E-13 0.173E-15 -.355E-14 0.197E-03 -.434E-18 -.618E-01 0.592E-05 0.171E-12 -.354E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.026634 -0.034554 -0.010950
2.07020 4.67217 2.03869 -0.013802 0.041170 -0.002417
5.65357 0.34851 1.49040 -0.038132 -0.061990 0.033528
5.09654 9.69285 5.01949 0.016808 0.032599 0.014848
5.65357 4.67217 1.49040 -0.038132 0.061990 0.033528
5.09654 5.36919 5.01949 0.016808 -0.032599 0.014848
1.51317 9.69285 5.56779 0.026634 0.034554 -0.010950
2.07020 0.34851 2.03869 -0.013802 -0.041170 -0.002417
7.11856 2.51034 3.98833 0.018247 -0.000000 0.032905
3.63155 7.53102 0.45924 -0.007472 -0.000000 -0.004710
0.04818 7.53102 3.06986 -0.009499 -0.000000 0.006640
3.53519 2.51034 6.59895 -0.000345 -0.000000 0.023022
0.00000 0.00000 3.52909 -0.003893 0.002870 0.051571
3.58337 0.00000 0.00000 -0.011263 0.001774 -0.038646
0.00000 5.02068 3.52909 -0.003893 -0.002870 0.051571
3.58337 5.02068 0.00000 -0.011263 -0.001774 -0.038646
0.35256 2.51034 0.14055 0.056990 -0.000000 -0.191745
3.23081 7.53102 3.60964 -0.016934 -0.000000 -0.004550
6.81418 7.53102 6.97764 -0.012814 -0.000000 0.007053
3.93593 2.51034 3.44855 0.019119 -0.000000 0.035518
-----------------------------------------------------------------------------------
total drift: 0.000941 0.000000 -0.002947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7718654345 eV
energy without entropy= -127.7718654345 energy(sigma->0) = -127.77186543
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.09620992 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.56096280 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.15167568 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.50466808 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.79656994 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86731261 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86851654 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87191014 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87078290 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87372181 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87400393 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87440555 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87450538 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87420771 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87418781 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87392093 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -643.15266722 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.12041005 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.09286432 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.45130533 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.74064449 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.78147464 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.78411549 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.78886050 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.79326779 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.78858016 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.79143713 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.78919550 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.78992331 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.79147260 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.78968190 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.78974562 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -651.76849192 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.72578116 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.52307579 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.87512231 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.16945795 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.20024307 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21992654 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22090826 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22775777 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22976436 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23035206 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23033598 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23031624 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23029562 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23015825 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23018400 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82720275
---------------------------------------------------
free energy TOTEN = -11.82720275 eV
energy without entropy = -11.82720275
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.41000348
---------------------------------------------------
free energy TOTEN = -13.41000348 eV
energy without entropy = -13.41000348
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.46609409
---------------------------------------------------
free energy TOTEN = -13.46609409 eV
energy without entropy = -13.46609409
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.47337317
---------------------------------------------------
free energy TOTEN = -13.47337317 eV
energy without entropy = -13.47337317
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.47447551
---------------------------------------------------
free energy TOTEN = -13.47447551 eV
energy without entropy = -13.47447551
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.47463588
---------------------------------------------------
free energy TOTEN = -13.47463588 eV
energy without entropy = -13.47463588
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.47466529
---------------------------------------------------
free energy TOTEN = -13.47466529 eV
energy without entropy = -13.47466529
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.47467132
---------------------------------------------------
free energy TOTEN = -13.47467132 eV
energy without entropy = -13.47467132
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.47467302
---------------------------------------------------
free energy TOTEN = -13.47467302 eV
energy without entropy = -13.47467302
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.47467344
---------------------------------------------------
free energy TOTEN = -13.47467344 eV
energy without entropy = -13.47467344
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.949 -0.125 0.015
dielectric tensor component 1 : 10.601 -0.044 0.005
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87660822
---------------------------------------------------
free energy TOTEN = -11.87660822 eV
energy without entropy = -11.87660822
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.18723754
---------------------------------------------------
free energy TOTEN = -13.18723754 eV
energy without entropy = -13.18723754
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.23393250
---------------------------------------------------
free energy TOTEN = -13.23393250 eV
energy without entropy = -13.23393250
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.24054006
---------------------------------------------------
free energy TOTEN = -13.24054006 eV
energy without entropy = -13.24054006
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.24147409
---------------------------------------------------
free energy TOTEN = -13.24147409 eV
energy without entropy = -13.24147409
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.24163358
---------------------------------------------------
free energy TOTEN = -13.24163358 eV
energy without entropy = -13.24163358
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.24166557
---------------------------------------------------
free energy TOTEN = -13.24166557 eV
energy without entropy = -13.24166557
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.24167306
---------------------------------------------------
free energy TOTEN = -13.24167306 eV
energy without entropy = -13.24167306
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.24167516
---------------------------------------------------
free energy TOTEN = -13.24167516 eV
energy without entropy = -13.24167516
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.24167579
---------------------------------------------------
free energy TOTEN = -13.24167579 eV
energy without entropy = -13.24167579
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.24167598
---------------------------------------------------
free energy TOTEN = -13.24167598 eV
energy without entropy = -13.24167598
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.24167605
---------------------------------------------------
free energy TOTEN = -13.24167605 eV
energy without entropy = -13.24167605
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.125 26.483 -0.112
dielectric tensor component 2 : -0.044 10.435 -0.040
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.45253919
---------------------------------------------------
free energy TOTEN = -11.45253919 eV
energy without entropy = -11.45253919
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.97220088
---------------------------------------------------
free energy TOTEN = -12.97220088 eV
energy without entropy = -12.97220088
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.02463720
---------------------------------------------------
free energy TOTEN = -13.02463720 eV
energy without entropy = -13.02463720
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03127613
---------------------------------------------------
free energy TOTEN = -13.03127613 eV
energy without entropy = -13.03127613
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03227236
---------------------------------------------------
free energy TOTEN = -13.03227236 eV
energy without entropy = -13.03227236
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03243018
---------------------------------------------------
free energy TOTEN = -13.03243018 eV
energy without entropy = -13.03243018
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03245870
---------------------------------------------------
free energy TOTEN = -13.03245870 eV
energy without entropy = -13.03245870
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03246522
---------------------------------------------------
free energy TOTEN = -13.03246522 eV
energy without entropy = -13.03246522
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03246695
---------------------------------------------------
free energy TOTEN = -13.03246695 eV
energy without entropy = -13.03246695
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03246744
---------------------------------------------------
free energy TOTEN = -13.03246744 eV
energy without entropy = -13.03246744
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03246757
---------------------------------------------------
free energy TOTEN = -13.03246757 eV
energy without entropy = -13.03246757
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03246761
---------------------------------------------------
free energy TOTEN = -13.03246761 eV
energy without entropy = -13.03246761
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.015 -0.112 26.065
dielectric tensor component 3 : 0.005 -0.040 10.286
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.600771 0.000000 0.005237
0.000000 10.434767 0.000000
0.005243 0.000000 10.285707
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82720275
---------------------------------------------------
free energy TOTEN = -11.82720275 eV
energy without entropy = -11.82720275
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60276E+00 rms(broyden)= 0.60246E+00
rms(prec ) = 0.78967E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.41000348
---------------------------------------------------
free energy TOTEN = -13.41000348 eV
energy without entropy = -13.41000348
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30126E+00 rms(broyden)= 0.30123E+00
rms(prec ) = 0.37781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7791
1.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34524117
-V(xc)+E(xc) XCENC = 0.24825194
PAW double counting = 1.41246256 -1.41298082
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.44885484
---------------------------------------------------
free energy TOTEN = -12.54636233 eV
energy without entropy = -12.54636233
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10347E+00 rms(broyden)= 0.10340E+00
rms(prec ) = 0.12183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0111
1.5904 2.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07499810
-V(xc)+E(xc) XCENC = 0.91765240
PAW double counting = 4.63558896 -4.63333272
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.04226581
---------------------------------------------------
free energy TOTEN = -12.19735526 eV
energy without entropy = -12.19735526
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22868E-01 rms(broyden)= 0.22823E-01
rms(prec ) = 0.27291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
0.9978 1.7256 2.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23563825
-V(xc)+E(xc) XCENC = 1.28798273
PAW double counting = 5.73963597 -5.73395955
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14672456
---------------------------------------------------
free energy TOTEN = -12.08870366 eV
energy without entropy = -12.08870366
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13048E-01 rms(broyden)= 0.13001E-01
rms(prec ) = 0.14882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7378
2.6941 0.9961 1.8207 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26969484
-V(xc)+E(xc) XCENC = 1.33737320
PAW double counting = 5.58368610 -5.57802900
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14905963
---------------------------------------------------
free energy TOTEN = -12.07572417 eV
energy without entropy = -12.07572417
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59855E-02 rms(broyden)= 0.59603E-02
rms(prec ) = 0.62572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
2.6394 2.5136 1.5000 1.1969 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29869910
-V(xc)+E(xc) XCENC = 1.39539937
PAW double counting = 5.47660814 -5.47081042
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16102792
---------------------------------------------------
free energy TOTEN = -12.05852992 eV
energy without entropy = -12.05852992
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13490E-02 rms(broyden)= 0.13216E-02
rms(prec ) = 0.15105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
2.9737 2.3629 1.5837 1.5837 1.0251 0.8348
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30178628
-V(xc)+E(xc) XCENC = 1.40151833
PAW double counting = 5.35262649 -5.34696720
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16261161
---------------------------------------------------
free energy TOTEN = -12.05722028 eV
energy without entropy = -12.05722028
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55934E-03 rms(broyden)= 0.54726E-03
rms(prec ) = 0.61204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
3.2457 2.6345 1.7849 1.3139 1.3139 0.9508 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30414333
-V(xc)+E(xc) XCENC = 1.40597372
PAW double counting = 5.34216368 -5.33652001
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16336813
---------------------------------------------------
free energy TOTEN = -12.05589407 eV
energy without entropy = -12.05589407
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54928E-03 rms(broyden)= 0.54635E-03
rms(prec ) = 0.57918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
3.1806 2.6379 2.1406 1.4785 1.4785 1.0194 0.9658 0.7101
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30464961
-V(xc)+E(xc) XCENC = 1.40655978
PAW double counting = 5.33041865 -5.32479624
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16327692
---------------------------------------------------
free energy TOTEN = -12.05574435 eV
energy without entropy = -12.05574435
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16607E-03 rms(broyden)= 0.16393E-03
rms(prec ) = 0.17600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7585
3.6294 2.7159 2.5161 1.7282 1.3467 1.3113 0.9963 0.8799 0.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30441741
-V(xc)+E(xc) XCENC = 1.40638093
PAW double counting = 5.33893851 -5.33331148
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16338088
---------------------------------------------------
free energy TOTEN = -12.05579032 eV
energy without entropy = -12.05579032
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.92922E-04 rms(broyden)= 0.92273E-04
rms(prec ) = 0.94173E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
3.3621 2.7391 2.6337 1.6207 1.6207 1.3142 1.0477 0.9132 0.9132 0.6778
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30436736
-V(xc)+E(xc) XCENC = 1.40648983
PAW double counting = 5.34159344 -5.33596587
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16351576
---------------------------------------------------
free energy TOTEN = -12.05576572 eV
energy without entropy = -12.05576572
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33223E-04 rms(broyden)= 0.32869E-04
rms(prec ) = 0.35939E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6663
3.5307 2.8418 2.5186 1.8569 1.6650 1.3505 1.1997 0.9720 0.9720 0.7684
0.6539
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30433938
-V(xc)+E(xc) XCENC = 1.40639268
PAW double counting = 5.34334177 -5.33771352
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16346684
---------------------------------------------------
free energy TOTEN = -12.05578529 eV
energy without entropy = -12.05578529
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25317E-04 rms(broyden)= 0.25244E-04
rms(prec ) = 0.25814E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
3.9750 2.9017 2.6243 2.0688 1.6454 1.3495 1.1935 1.0326 1.0326 0.8682
0.7199 0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30432101
-V(xc)+E(xc) XCENC = 1.40639320
PAW double counting = 5.34361954 -5.33799173
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348684
---------------------------------------------------
free energy TOTEN = -12.05578685 eV
energy without entropy = -12.05578685
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.93433E-05 rms(broyden)= 0.92941E-05
rms(prec ) = 0.97938E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6338
3.7008 2.9566 2.6503 2.2414 1.8147 1.4185 1.3611 1.1799 0.9639 0.9639
0.8037 0.6847 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431946
-V(xc)+E(xc) XCENC = 1.40640231
PAW double counting = 5.34423491 -5.33860717
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16349214
---------------------------------------------------
free energy TOTEN = -12.05578155 eV
energy without entropy = -12.05578155
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54391E-05 rms(broyden)= 0.54270E-05
rms(prec ) = 0.56729E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
3.6540 3.0824 2.7860 2.4065 1.9084 1.6541 1.3162 1.3162 1.0185 1.0185
0.8890 0.7526 0.6526 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431760
-V(xc)+E(xc) XCENC = 1.40639438
PAW double counting = 5.34415159 -5.33852392
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348730
---------------------------------------------------
free energy TOTEN = -12.05578285 eV
energy without entropy = -12.05578285
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47216E-05 rms(broyden)= 0.47171E-05
rms(prec ) = 0.48197E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
3.9376 3.0692 2.7598 2.4911 1.9258 1.7074 1.3462 1.3462 1.0400 0.9646
0.8996 0.7534 0.6850 0.5828 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431572
-V(xc)+E(xc) XCENC = 1.40639352
PAW double counting = 5.34419216 -5.33856453
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348692
---------------------------------------------------
free energy TOTEN = -12.05578150 eV
energy without entropy = -12.05578150
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25770E-05 rms(broyden)= 0.25744E-05
rms(prec ) = 0.25953E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5643
4.0934 3.0717 2.7164 2.4053 2.2220 1.7309 1.3743 1.3743 1.0538 1.0032
0.8916 0.8916 0.7646 0.6658 0.4776 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431574
-V(xc)+E(xc) XCENC = 1.40639471
PAW double counting = 5.34421352 -5.33858592
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348814
---------------------------------------------------
free energy TOTEN = -12.05578156 eV
energy without entropy = -12.05578156
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43252E-05 rms(broyden)= 0.43237E-05
rms(prec ) = 0.43528E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
4.0610 3.0959 2.7245 2.4541 2.2524 1.7126 1.3691 1.3691 1.0126 1.0126
0.7701 0.7701 0.8037 0.7840 0.6475 0.4415 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431562
-V(xc)+E(xc) XCENC = 1.40639505
PAW double counting = 5.34421975 -5.33859217
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348694
---------------------------------------------------
free energy TOTEN = -12.05577993 eV
energy without entropy = -12.05577993
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26127E-05 rms(broyden)= 0.26115E-05
rms(prec ) = 0.26256E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
4.0366 3.1135 2.7312 2.4542 2.1466 1.7290 1.3950 1.3950 0.9729 0.9729
1.0286 1.0286 0.8480 0.7228 0.6466 0.5349 0.3744 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431563
-V(xc)+E(xc) XCENC = 1.40639502
PAW double counting = 5.34421298 -5.33858541
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348746
---------------------------------------------------
free energy TOTEN = -12.05578050 eV
energy without entropy = -12.05578050
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40298E-05 rms(broyden)= 0.40293E-05
rms(prec ) = 0.40553E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
4.0504 3.1196 2.7330 2.4594 2.1526 1.7337 1.3976 1.3976 1.0306 1.0306
0.9841 0.9841 0.8409 0.7186 0.6342 0.5318 0.3904 0.1101 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431568
-V(xc)+E(xc) XCENC = 1.40639495
PAW double counting = 5.34420817 -5.33858060
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348610
---------------------------------------------------
free energy TOTEN = -12.05577927 eV
energy without entropy = -12.05577927
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28457E-05 rms(broyden)= 0.28450E-05
rms(prec ) = 0.28550E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
4.0767 3.1306 2.7447 2.4537 2.1859 1.7274 1.3984 1.3984 1.0293 1.0293
0.9855 0.9855 0.8407 0.7228 0.6450 0.5283 0.3505 0.2509 0.2509 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431566
-V(xc)+E(xc) XCENC = 1.40639498
PAW double counting = 5.34420792 -5.33858035
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348659
---------------------------------------------------
free energy TOTEN = -12.05577970 eV
energy without entropy = -12.05577970
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40947E-05 rms(broyden)= 0.40943E-05
rms(prec ) = 0.41154E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
4.1014 3.1278 2.7427 2.4711 2.1672 1.7311 1.3967 1.3967 0.9997 0.9997
1.0298 1.0298 0.8458 0.7416 0.6602 0.2740 0.5036 0.3330 0.3330 0.1256
0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431571
-V(xc)+E(xc) XCENC = 1.40639510
PAW double counting = 5.34420937 -5.33858178
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348562
---------------------------------------------------
free energy TOTEN = -12.05577865 eV
energy without entropy = -12.05577865
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29877E-05 rms(broyden)= 0.29872E-05
rms(prec ) = 0.29992E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
4.1047 3.1281 2.7294 2.4724 2.2031 1.7295 1.3978 1.3978 0.5966 1.0360
1.0360 0.9583 0.9583 0.8361 0.7255 0.6508 0.5412 0.3784 0.3784 0.0388
0.1428 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431572
-V(xc)+E(xc) XCENC = 1.40639508
PAW double counting = 5.34420856 -5.33858099
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348629
---------------------------------------------------
free energy TOTEN = -12.05577936 eV
energy without entropy = -12.05577936
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42074E-05 rms(broyden)= 0.42068E-05
rms(prec ) = 0.42251E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
4.0728 3.1319 2.7327 2.4133 2.2846 1.7292 0.7779 1.3929 1.3929 1.0181
1.0181 1.0268 1.0268 0.8437 0.7416 0.6550 0.4824 0.4126 0.4126 0.0497
0.1249 0.1249 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431574
-V(xc)+E(xc) XCENC = 1.40639511
PAW double counting = 5.34420840 -5.33858083
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348750
---------------------------------------------------
free energy TOTEN = -12.05578056 eV
energy without entropy = -12.05578056
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31824E-05 rms(broyden)= 0.31818E-05
rms(prec ) = 0.31986E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
4.0697 3.1326 2.7359 2.4060 2.2850 1.7292 0.7761 1.3924 1.3924 1.0312
1.0312 1.0248 1.0248 0.8456 0.7437 0.6571 0.4877 0.4011 0.4011 0.0133
0.0508 0.1332 0.1332 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431574
-V(xc)+E(xc) XCENC = 1.40639509
PAW double counting = 5.34420810 -5.33858053
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348862
---------------------------------------------------
free energy TOTEN = -12.05578169 eV
energy without entropy = -12.05578169
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43020E-05 rms(broyden)= 0.43016E-05
rms(prec ) = 0.43192E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
4.0718 3.1341 2.7372 2.3778 2.3178 1.7268 1.3917 1.3917 1.0316 1.0316
1.0225 1.0225 0.7621 0.8448 0.7441 0.6576 0.4872 0.4120 0.4120 0.0587
0.2460 0.1345 0.1345 0.0457 0.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431574
-V(xc)+E(xc) XCENC = 1.40639509
PAW double counting = 5.34420788 -5.33858031
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348760
---------------------------------------------------
free energy TOTEN = -12.05578067 eV
energy without entropy = -12.05578067
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33104E-05 rms(broyden)= 0.33098E-05
rms(prec ) = 0.33244E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0942
4.0598 3.1364 2.7398 2.3486 2.3486 1.7247 1.3879 1.3879 1.0362 1.0362
1.0191 1.0191 0.7115 0.8447 0.7442 0.6572 0.1857 0.4911 0.4072 0.4072
0.0692 0.0692 0.0613 0.1476 0.1476 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431572
-V(xc)+E(xc) XCENC = 1.40639507
PAW double counting = 5.34420746 -5.33857988
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348814
---------------------------------------------------
free energy TOTEN = -12.05578121 eV
energy without entropy = -12.05578121
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43431E-05 rms(broyden)= 0.43426E-05
rms(prec ) = 0.43587E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
4.0550 3.1458 2.7390 2.3509 2.3509 1.7233 1.3860 1.3860 1.0724 1.0724
1.0085 1.0085 0.8356 0.4886 0.4886 0.7421 0.6549 0.4816 0.3769 0.3769
0.2282 0.2282 0.0592 0.0592 0.1475 0.1475 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431574
-V(xc)+E(xc) XCENC = 1.40639513
PAW double counting = 5.34420815 -5.33858058
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348732
---------------------------------------------------
free energy TOTEN = -12.05578036 eV
energy without entropy = -12.05578036
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33731E-05 rms(broyden)= 0.33727E-05
rms(prec ) = 0.33847E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
4.0378 3.1442 2.7396 2.3531 2.3531 1.7167 1.3787 1.3787 1.0520 1.0520
1.0062 1.0062 0.8408 0.5534 0.5534 0.7455 0.6542 0.4633 0.4314 0.4314
0.2708 0.2708 0.2297 0.1344 0.1344 0.0599 0.0599 0.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431575
-V(xc)+E(xc) XCENC = 1.40639514
PAW double counting = 5.34420815 -5.33858058
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348793
---------------------------------------------------
free energy TOTEN = -12.05578097 eV
energy without entropy = -12.05578097
----------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44299E-05 rms(broyden)= 0.44296E-05
rms(prec ) = 0.44437E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
4.0262 3.1565 2.7794 2.3601 2.3601 1.7177 1.3806 1.3806 1.1136 1.1136
1.0057 1.0057 0.7529 0.8491 0.7528 0.6605 0.4091 0.4091 0.4784 0.4784
0.4569 0.3413 0.3413 0.2298 0.0596 0.0596 0.1221 0.1221 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431575
-V(xc)+E(xc) XCENC = 1.40639516
PAW double counting = 5.34420893 -5.33858136
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348715
---------------------------------------------------
free energy TOTEN = -12.05578017 eV
energy without entropy = -12.05578017
----------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34376E-05 rms(broyden)= 0.34370E-05
rms(prec ) = 0.34476E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
4.0239 3.1627 2.7763 2.3945 2.3945 1.7201 1.3963 1.3963 0.8311 1.1116
1.1116 1.0080 1.0080 0.8412 0.4752 0.4752 0.7433 0.6507 0.5290 0.5290
0.4307 0.3565 0.3565 0.0595 0.0595 0.1205 0.1205 0.1422 0.2237 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431582
-V(xc)+E(xc) XCENC = 1.40639521
PAW double counting = 5.34420696 -5.33857940
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348768
---------------------------------------------------
free energy TOTEN = -12.05578073 eV
energy without entropy = -12.05578073
----------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44026E-05 rms(broyden)= 0.44022E-05
rms(prec ) = 0.44140E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0379
4.1016 3.1745 2.7765 2.4112 2.4112 1.6727 1.6192 1.4804 0.8598 1.1911
1.1911 0.9842 0.9842 0.5534 0.5534 0.8144 0.6344 0.6344 0.7180 0.6755
0.5697 0.4012 0.4012 0.3749 0.0595 0.0595 0.1214 0.1214 0.2428 0.2428
0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431583
-V(xc)+E(xc) XCENC = 1.40639518
PAW double counting = 5.34420436 -5.33857679
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348701
---------------------------------------------------
free energy TOTEN = -12.05578009 eV
energy without entropy = -12.05578009
----------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34802E-05 rms(broyden)= 0.34796E-05
rms(prec ) = 0.34876E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
4.1699 3.3159 2.8532 2.5241 2.5241 1.7119 1.7119 1.4133 0.8808 1.2841
1.0888 0.9494 0.9494 0.5565 0.5565 0.7489 0.7489 0.7681 0.6828 0.6828
0.6421 0.4789 0.4211 0.3840 0.3840 0.0595 0.0595 0.1214 0.1214 0.2184
0.2184 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431592
-V(xc)+E(xc) XCENC = 1.40639532
PAW double counting = 5.34420493 -5.33857736
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348748
---------------------------------------------------
free energy TOTEN = -12.05578051 eV
energy without entropy = -12.05578051
----------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43968E-05 rms(broyden)= 0.43964E-05
rms(prec ) = 0.44058E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0306
4.1525 3.3277 2.8748 2.5267 2.5267 1.7059 1.7059 0.9043 1.4190 1.2739
0.9081 0.9081 1.0631 0.9638 0.9317 0.5576 0.5576 0.7632 0.6659 0.5880
0.5880 0.4943 0.4943 0.3840 0.3840 0.3997 0.0595 0.0595 0.1214 0.1214
0.2207 0.2207 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431593
-V(xc)+E(xc) XCENC = 1.40639538
PAW double counting = 5.34420365 -5.33857610
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348694
---------------------------------------------------
free energy TOTEN = -12.05577994 eV
energy without entropy = -12.05577994
----------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35099E-05 rms(broyden)= 0.35095E-05
rms(prec ) = 0.35179E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
4.1475 3.3149 2.8691 2.5213 2.5213 1.7044 1.7044 1.4211 0.9124 1.2641
1.0016 1.0016 1.0602 0.9556 0.9401 0.5560 0.5560 0.7652 0.6673 0.5612
0.5612 0.5253 0.5253 0.3878 0.3878 0.3876 0.0595 0.0595 0.1214 0.1214
0.2355 0.2355 0.1384 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431597
-V(xc)+E(xc) XCENC = 1.40639540
PAW double counting = 5.34420207 -5.33857449
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348721
---------------------------------------------------
free energy TOTEN = -12.05578020 eV
energy without entropy = -12.05578020
----------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44225E-05 rms(broyden)= 0.44220E-05
rms(prec ) = 0.44300E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
4.1371 3.3202 2.8717 2.5205 2.5205 1.7258 1.7258 1.4173 1.2059 1.2059
0.9184 1.2604 1.0696 0.9588 0.9432 0.5521 0.5521 0.7715 0.6757 0.6378
0.6378 0.5217 0.5217 0.5311 0.3915 0.3915 0.3887 0.0595 0.0595 0.1214
0.1214 0.2792 0.2165 0.2165 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431597
-V(xc)+E(xc) XCENC = 1.40639539
PAW double counting = 5.34420175 -5.33857419
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348674
---------------------------------------------------
free energy TOTEN = -12.05577977 eV
energy without entropy = -12.05577977
----------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35324E-05 rms(broyden)= 0.35320E-05
rms(prec ) = 0.35402E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
4.2077 3.3197 2.8781 2.5410 2.5410 1.7005 1.7005 1.3754 1.3754 1.4415
0.9223 1.2405 1.0956 0.5511 0.5511 0.9743 0.9190 0.7628 0.7269 0.7269
0.6623 0.5873 0.5873 0.3897 0.3897 0.4576 0.4576 0.4026 0.0595 0.0595
0.1214 0.1214 0.2288 0.2288 0.1919 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431602
-V(xc)+E(xc) XCENC = 1.40639543
PAW double counting = 5.34420146 -5.33857391
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348736
---------------------------------------------------
free energy TOTEN = -12.05578040 eV
energy without entropy = -12.05578040
----------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44583E-05 rms(broyden)= 0.44580E-05
rms(prec ) = 0.44654E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0165
4.2668 3.2713 2.8673 2.5240 2.5240 1.4564 1.4564 1.6556 1.6556 0.9242
1.4753 1.1638 1.1095 0.9965 0.9965 1.0221 0.9013 0.5509 0.5509 0.7582
0.6634 0.5799 0.5799 0.4964 0.3891 0.3891 0.4215 0.4215 0.3863 0.0595
0.0595 0.1214 0.1214 0.2310 0.2310 0.1945 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431604
-V(xc)+E(xc) XCENC = 1.40639551
PAW double counting = 5.34420235 -5.33857477
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348662
---------------------------------------------------
free energy TOTEN = -12.05577958 eV
energy without entropy = -12.05577958
----------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34818E-05 rms(broyden)= 0.34813E-05
rms(prec ) = 0.34897E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9956
4.2841 3.2361 2.8338 2.4821 2.4821 1.4990 1.4990 0.9245 1.6886 1.5487
1.5487 1.0661 1.0661 1.1206 1.1206 0.9955 0.9111 0.5509 0.5509 0.7587
0.6622 0.5643 0.5643 0.3893 0.3893 0.4680 0.4191 0.4191 0.0595 0.0595
0.1214 0.1214 0.3680 0.1383 0.1847 0.2223 0.2223 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431606
-V(xc)+E(xc) XCENC = 1.40639549
PAW double counting = 5.34420251 -5.33857495
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348712
---------------------------------------------------
free energy TOTEN = -12.05578012 eV
energy without entropy = -12.05578012
----------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45206E-05 rms(broyden)= 0.45202E-05
rms(prec ) = 0.45276E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
4.2395 3.1995 2.7980 2.4535 2.4535 1.5394 1.5394 1.7077 1.5352 1.5352
0.9249 1.0687 1.0687 1.1282 1.1282 0.9754 0.9246 0.5509 0.5509 0.7602
0.6648 0.5626 0.5626 0.4995 0.4063 0.4063 0.3653 0.3653 0.3814 0.3594
0.3594 0.0595 0.0595 0.1214 0.1214 0.1384 0.2288 0.2288 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431605
-V(xc)+E(xc) XCENC = 1.40639551
PAW double counting = 5.34420412 -5.33857655
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348654
---------------------------------------------------
free energy TOTEN = -12.05577951 eV
energy without entropy = -12.05577951
----------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34813E-05 rms(broyden)= 0.34808E-05
rms(prec ) = 0.34900E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
4.3234 3.1602 2.7659 2.6638 2.6638 1.8340 1.6815 1.5619 1.2551 1.2551
0.9255 1.1865 1.1865 0.9941 0.9941 0.9611 0.8993 0.8201 0.8201 0.5510
0.5510 0.7471 0.6595 0.5604 0.5604 0.5230 0.4565 0.4565 0.3890 0.3890
0.3938 0.0595 0.0595 0.1214 0.1214 0.1383 0.1829 0.2204 0.2299 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431604
-V(xc)+E(xc) XCENC = 1.40639548
PAW double counting = 5.34420353 -5.33857597
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348693
---------------------------------------------------
free energy TOTEN = -12.05577993 eV
energy without entropy = -12.05577993
----------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45270E-05 rms(broyden)= 0.45267E-05
rms(prec ) = 0.45346E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
4.3093 3.0934 2.7779 2.7779 2.6254 2.2922 1.7170 1.5369 1.2870 1.2870
0.9257 1.2758 1.2758 0.9889 0.9631 0.9631 0.8206 0.8206 0.5510 0.5510
0.8564 0.7543 0.6648 0.5479 0.5479 0.5138 0.3880 0.3880 0.4198 0.4198
0.3892 0.0595 0.0595 0.1214 0.1214 0.1383 0.1740 0.2831 0.2018 0.2314
0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431606
-V(xc)+E(xc) XCENC = 1.40639552
PAW double counting = 5.34420393 -5.33857637
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348631
---------------------------------------------------
free energy TOTEN = -12.05577929 eV
energy without entropy = -12.05577929
----------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34584E-05 rms(broyden)= 0.34580E-05
rms(prec ) = 0.34665E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
4.3796 3.0812 2.8474 2.8474 2.5878 2.3062 1.7069 1.3407 1.3407 1.5157
0.9258 1.2670 1.2670 0.9705 0.9612 0.9612 0.8317 0.8317 0.8623 0.5510
0.5510 0.7464 0.6560 0.5385 0.5385 0.5041 0.3877 0.3877 0.4020 0.4020
0.3914 0.2700 0.2700 0.0595 0.0595 0.1214 0.1214 0.1383 0.1716 0.1997
0.2311 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431605
-V(xc)+E(xc) XCENC = 1.40639550
PAW double counting = 5.34420327 -5.33857572
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348674
---------------------------------------------------
free energy TOTEN = -12.05577974 eV
energy without entropy = -12.05577974
----------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45167E-05 rms(broyden)= 0.45164E-05
rms(prec ) = 0.45243E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
4.3239 3.0993 2.8219 2.8219 2.6451 2.2592 1.6905 1.3249 1.3249 1.5759
0.9258 1.2869 1.2869 0.9822 0.9731 0.9731 0.8748 0.7931 0.7931 0.5510
0.5510 0.7564 0.6665 0.5595 0.5595 0.5223 0.3240 0.3240 0.3890 0.3890
0.4242 0.4242 0.3921 0.0595 0.0595 0.1214 0.1214 0.1383 0.1609 0.1933
0.2272 0.2272 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431606
-V(xc)+E(xc) XCENC = 1.40639553
PAW double counting = 5.34420458 -5.33857701
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348625
---------------------------------------------------
free energy TOTEN = -12.05577921 eV
energy without entropy = -12.05577921
----------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34349E-05 rms(broyden)= 0.34345E-05
rms(prec ) = 0.34446E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
4.3347 3.0923 2.8511 2.8511 2.6144 2.2500 1.6950 1.5823 1.3423 1.3423
0.9258 1.2845 1.2845 0.9807 0.9807 0.9793 0.5510 0.5510 0.8674 0.7815
0.7815 0.7533 0.2501 0.6657 0.5530 0.5530 0.5243 0.3608 0.3608 0.3898
0.3898 0.4291 0.4291 0.3929 0.0595 0.0595 0.1214 0.1214 0.1383 0.1573
0.1919 0.2263 0.2263 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431604
-V(xc)+E(xc) XCENC = 1.40639548
PAW double counting = 5.34420363 -5.33857607
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348667
---------------------------------------------------
free energy TOTEN = -12.05577967 eV
energy without entropy = -12.05577967
----------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45159E-05 rms(broyden)= 0.45155E-05
rms(prec ) = 0.45245E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
4.1909 2.8983 2.7541 2.7541 2.5265 2.2665 0.9131 1.3488 1.3488 1.6600
1.5669 0.5394 0.5394 1.0204 1.0204 0.8013 0.8013 0.2904 0.7354 0.5516
0.5516 0.3655 0.3655 0.3939 0.3939 0.5390 0.4272 0.4272 0.4532 0.2434
0.2434 0.0012 0.0472 0.0472 0.1259 0.1259 0.0960 0.1680 0.2453 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431604
-V(xc)+E(xc) XCENC = 1.40639549
PAW double counting = 5.34420448 -5.33857692
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348615
---------------------------------------------------
free energy TOTEN = -12.05577913 eV
energy without entropy = -12.05577913
----------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34437E-05 rms(broyden)= 0.34432E-05
rms(prec ) = 0.34552E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
4.1834 2.8916 2.7581 2.7581 2.5260 2.2647 1.3489 1.3489 0.8932 1.6613
1.5666 1.0210 1.0210 0.5293 0.5293 0.8027 0.8027 0.3598 0.7323 0.5510
0.5510 0.3605 0.3605 0.5446 0.3920 0.3920 0.4685 0.4267 0.4267 0.2375
0.2375 0.0406 0.0406 0.0005 0.1242 0.1242 0.0958 0.1709 0.2581 0.2581
0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431608
-V(xc)+E(xc) XCENC = 1.40639562
PAW double counting = 5.34420392 -5.33857636
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348640
---------------------------------------------------
free energy TOTEN = -12.05577930 eV
energy without entropy = -12.05577930
----------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44642E-05 rms(broyden)= 0.44638E-05
rms(prec ) = 0.44716E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
4.2352 2.8898 2.7363 2.7363 2.5395 2.2622 1.3292 1.3292 0.9467 0.9467
1.6625 1.5702 1.0461 1.0461 0.5408 0.5408 0.7936 0.7936 0.7564 0.4318
0.4318 0.5601 0.5601 0.5515 0.3990 0.3990 0.3529 0.3529 0.4538 0.4222
0.4222 0.2001 0.2001 0.0424 0.0424 0.1276 0.1276 0.2677 0.2677 0.3134
0.0960 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431609
-V(xc)+E(xc) XCENC = 1.40639564
PAW double counting = 5.34420354 -5.33857598
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348605
---------------------------------------------------
free energy TOTEN = -12.05577894 eV
energy without entropy = -12.05577894
----------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34104E-05 rms(broyden)= 0.34095E-05
rms(prec ) = 0.34175E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8850
4.2183 2.8646 2.8355 2.8355 2.4879 2.2482 0.8871 1.2878 1.2878 1.6623
1.5475 0.6138 0.6138 1.0271 1.0271 0.5316 0.5316 0.8038 0.8038 0.7650
0.5685 0.5685 0.4105 0.4105 0.5508 0.3752 0.3752 0.3661 0.3661 0.4148
0.4148 0.4281 0.2114 0.2114 0.0412 0.0412 0.1252 0.1252 0.0959 0.3445
0.2814 0.2814 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431608
-V(xc)+E(xc) XCENC = 1.40639559
PAW double counting = 5.34420332 -5.33857577
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348642
---------------------------------------------------
free energy TOTEN = -12.05577936 eV
energy without entropy = -12.05577936
----------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44209E-05 rms(broyden)= 0.44203E-05
rms(prec ) = 0.44276E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
4.0769 2.8642 2.8642 2.8418 2.5536 2.2482 1.0585 1.0585 1.6671 1.5353
1.1995 1.1995 0.9183 0.5394 0.5394 0.9051 0.9051 0.9263 0.9263 0.7994
0.5700 0.5700 0.4484 0.4484 0.5681 0.4294 0.4294 0.3761 0.3761 0.4535
0.4241 0.4241 0.2109 0.2109 0.0408 0.0408 0.1260 0.1260 0.0959 0.2974
0.2974 0.2677 0.2677 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431608
-V(xc)+E(xc) XCENC = 1.40639550
PAW double counting = 5.34420134 -5.33857377
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348598
---------------------------------------------------
free energy TOTEN = -12.05577900 eV
energy without entropy = -12.05577900
----------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34306E-05 rms(broyden)= 0.34301E-05
rms(prec ) = 0.34395E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8048
3.7406 2.7900 2.5339 2.2524 2.2524 1.1289 1.0370 1.0370 1.2167 1.2167
1.1861 1.1027 1.1027 0.4144 0.4144 0.8048 0.5614 0.5614 0.1953 0.5865
0.5865 0.4062 0.4062 0.5025 0.5025 0.4681 0.4681 0.3257 0.3257 0.3910
0.1446 0.1446 0.0330 0.0330 0.0953 0.2893 0.2893 0.2394 0.2394 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431610
-V(xc)+E(xc) XCENC = 1.40639548
PAW double counting = 5.34420028 -5.33857270
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348633
---------------------------------------------------
free energy TOTEN = -12.05577937 eV
energy without entropy = -12.05577937
----------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43951E-05 rms(broyden)= 0.43948E-05
rms(prec ) = 0.44032E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
3.7432 2.7372 2.5496 2.2596 2.2596 1.3460 0.9667 0.9667 1.1907 1.1907
1.1697 1.1697 1.1576 0.8050 0.3232 0.5856 0.5856 0.3695 0.3695 0.5953
0.5953 0.5214 0.5214 0.4058 0.4058 0.3214 0.3214 0.4802 0.4802 0.4226
0.2940 0.2940 0.2862 0.1914 0.1914 0.0300 0.0300 0.1335 0.1335 0.0951
0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431611
-V(xc)+E(xc) XCENC = 1.40639553
PAW double counting = 5.34420120 -5.33857365
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348598
---------------------------------------------------
free energy TOTEN = -12.05577900 eV
energy without entropy = -12.05577900
----------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34009E-05 rms(broyden)= 0.34005E-05
rms(prec ) = 0.34121E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7884
3.7879 2.6902 2.5947 2.2687 2.2687 1.4035 0.9532 0.9532 1.1694 1.1694
1.2551 1.2551 1.1685 0.3833 0.8064 0.6486 0.6486 0.3693 0.3693 0.5572
0.5572 0.5152 0.5152 0.3227 0.3227 0.4154 0.4154 0.4807 0.4807 0.3750
0.0102 0.0045 0.3243 0.2737 0.2737 0.1951 0.1951 0.1237 0.1237 0.0955
0.2068 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431611
-V(xc)+E(xc) XCENC = 1.40639553
PAW double counting = 5.34420124 -5.33857369
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348649
---------------------------------------------------
free energy TOTEN = -12.05577951 eV
energy without entropy = -12.05577951
----------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43669E-05 rms(broyden)= 0.43666E-05
rms(prec ) = 0.43761E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7754
3.7688 2.7857 2.5247 2.2854 2.2854 1.4219 0.9194 0.9194 1.1825 1.1825
1.2400 1.2400 1.1804 0.3874 0.6546 0.6546 0.7909 0.3827 0.3827 0.5640
0.5640 0.5022 0.5022 0.3347 0.3347 0.4204 0.4204 0.4899 0.4899 0.0250
0.0001 0.1107 0.1107 0.1584 0.1584 0.3574 0.3574 0.0943 0.2662 0.2662
0.2292 0.2292 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431611
-V(xc)+E(xc) XCENC = 1.40639552
PAW double counting = 5.34420107 -5.33857350
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348616
---------------------------------------------------
free energy TOTEN = -12.05577917 eV
energy without entropy = -12.05577917
----------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33744E-05 rms(broyden)= 0.33738E-05
rms(prec ) = 0.33878E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7709
3.7733 1.4448 2.7837 2.5157 2.3216 2.3216 1.2067 1.2067 1.2158 1.2158
0.8317 0.8317 1.1605 0.4349 0.8540 0.6165 0.6165 0.4872 0.4872 0.5966
0.5966 0.3296 0.3296 0.1963 0.1963 0.4314 0.4314 0.4916 0.4916 0.4644
0.4644 0.0207 0.0005 0.1379 0.1379 0.3809 0.2519 0.2519 0.2744 0.2744
0.2894 0.2894 0.0959 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431610
-V(xc)+E(xc) XCENC = 1.40639552
PAW double counting = 5.34420152 -5.33857395
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348654
---------------------------------------------------
free energy TOTEN = -12.05577955 eV
energy without entropy = -12.05577955
----------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43551E-05 rms(broyden)= 0.43545E-05
rms(prec ) = 0.43670E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6169
2.9838 2.2550 1.7761 1.2961 1.2961 0.9671 0.9671 0.8637 0.8637 0.9021
0.9021 0.5016 0.5016 0.5544 0.5544 0.6291 0.6291 0.3085 0.3085 0.4929
0.4929 0.4067 0.4067 0.2239 0.2239 0.3896 0.3896 0.4053 0.0129 0.0006
0.1424 0.1424 0.0839 0.2435 0.2435 0.2939 0.2939 0.2749 0.2749 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431609
-V(xc)+E(xc) XCENC = 1.40639552
PAW double counting = 5.34420140 -5.33857384
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348652
---------------------------------------------------
free energy TOTEN = -12.05577954 eV
energy without entropy = -12.05577954
----------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33994E-05 rms(broyden)= 0.33989E-05
rms(prec ) = 0.34178E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
2.9800 2.2336 1.8226 1.0243 1.0243 1.2957 1.2957 0.8853 0.8853 0.8939
0.8939 0.4346 0.4346 0.4060 0.4060 0.5458 0.5458 0.6144 0.6144 0.4836
0.4836 0.2212 0.2212 0.4066 0.4066 0.0372 0.4099 0.4099 0.3914 0.0002
0.1440 0.1440 0.0797 0.0797 0.2420 0.2420 0.2795 0.2795 0.2874 0.2874
0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431611
-V(xc)+E(xc) XCENC = 1.40639554
PAW double counting = 5.34420076 -5.33857319
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348679
---------------------------------------------------
free energy TOTEN = -12.05577979 eV
energy without entropy = -12.05577979
----------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43274E-05 rms(broyden)= 0.43271E-05
rms(prec ) = 0.43401E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6193
2.9725 2.2241 1.9292 1.0251 1.0251 1.2418 1.2418 1.0326 1.0326 0.8972
0.8972 0.4343 0.4343 0.5899 0.5899 0.6491 0.6491 0.5484 0.5484 0.2068
0.2068 0.4074 0.4074 0.4422 0.4422 0.2838 0.2838 0.4158 0.4158 0.4300
0.0172 0.0011 0.1331 0.1331 0.0804 0.2826 0.2826 0.2230 0.2230 0.2816
0.2816 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431611
-V(xc)+E(xc) XCENC = 1.40639555
PAW double counting = 5.34420134 -5.33857377
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348655
---------------------------------------------------
free energy TOTEN = -12.05577953 eV
energy without entropy = -12.05577953
----------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33607E-05 rms(broyden)= 0.33602E-05
rms(prec ) = 0.33743E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
2.9733 2.2234 1.9900 1.1138 1.1138 1.2114 1.2114 0.8671 0.8144 0.5668
0.5668 0.9036 0.9036 0.5455 0.5455 0.6886 0.6886 0.5502 0.5502 0.1753
0.2365 0.2365 0.3937 0.3937 0.4320 0.4320 0.3945 0.3945 0.4096 0.2413
0.2413 0.0208 0.0017 0.2841 0.2841 0.1473 0.1473 0.0883 0.3153 0.3153
0.2709 0.2064 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30431611
-V(xc)+E(xc) XCENC = 1.40639556
PAW double counting = 5.34420084 -5.33857329
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16348694
---------------------------------------------------
free energy TOTEN = -12.05577993 eV
energy without entropy = -12.05577993
change of polarisation eV/A/(eV/A) component 1 : 25.170 -0.121 0.013
dielectric tensor component 1 : 9.967 -0.043 0.005
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.07988 0.00000 -0.01141 ( -0.00160 0.00000 0.00085)
0.00000 0.02950 0.00000 ( 0.00000 0.00034 0.00000)
-0.01147 0.00000 -0.13044 ( 0.00085 0.00000 0.00111)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00252 0.00000 -0.00036
0.00000 0.00093 0.00000
-0.00036 0.00000 -0.00411
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.40932 0.05561 -2.14614 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 -4.38527 0.03888 2.10578 ( 0.82156 6.00000)
5.65357 0.34851 1.49040 -4.39191 -0.06037 -2.11669 ( 0.82161 6.00000)
5.09654 9.69285 5.01949 -4.40228 -0.04338 2.13889 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -4.39191 0.06037 -2.11669 ( 0.82161 6.00000)
5.09654 5.36919 5.01949 -4.40228 0.04338 2.13889 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -4.40932 -0.05561 -2.14614 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -4.38527 -0.03888 2.10578 ( 0.82156 6.00000)
7.11856 2.51034 3.98833 -1.96424 0.00000 -0.19528 ( 0.82220 6.00000)
3.63155 7.53102 0.45924 -1.96068 0.00000 0.20445 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.95883 0.00000 -0.20275 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -1.94865 0.00000 0.21093 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 8.01300 -0.04255 0.67041 ( -0.29204 12.00000)
3.58337 0.00000 0.00000 8.02747 -0.03633 -0.65916 ( -0.29211 12.00000)
0.00000 5.02068 3.52909 8.01300 0.04255 0.67041 ( -0.29204 12.00000)
3.58337 5.02068 0.00000 8.02747 0.03633 -0.65916 ( -0.29211 12.00000)
0.35256 2.51034 0.14055 2.69851 0.00000 -0.20670 ( 1.67378 10.00000)
3.23081 7.53102 3.60964 2.69114 0.00000 0.20517 ( 1.67368 10.00000)
6.81418 7.53102 6.97764 2.69373 0.00000 -0.20536 ( 1.67367 10.00000)
3.93593 2.51034 3.44855 2.69841 0.00000 0.20348 ( 1.67361 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14722 0.00000 0.00013
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87660809
---------------------------------------------------
free energy TOTEN = -11.87660809 eV
energy without entropy = -11.87660809
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60286E+00 rms(broyden)= 0.60230E+00
rms(prec ) = 0.79449E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.18723753
---------------------------------------------------
free energy TOTEN = -13.18723753 eV
energy without entropy = -13.18723753
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30221E+00 rms(broyden)= 0.30212E+00
rms(prec ) = 0.37872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7646
1.7646
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35154229
-V(xc)+E(xc) XCENC = 0.24928428
PAW double counting = 1.39719142 -1.39778445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18078216
---------------------------------------------------
free energy TOTEN = -12.28363320 eV
energy without entropy = -12.28363320
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10497E+00 rms(broyden)= 0.10487E+00
rms(prec ) = 0.12346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9021
1.5396 2.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07106715
-V(xc)+E(xc) XCENC = 0.90541848
PAW double counting = 4.66783566 -4.66565238
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.78310135
---------------------------------------------------
free energy TOTEN = -11.94656673 eV
energy without entropy = -11.94656673
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27782E-01 rms(broyden)= 0.27706E-01
rms(prec ) = 0.32707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
1.1130 1.7410 2.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22575310
-V(xc)+E(xc) XCENC = 1.24612214
PAW double counting = 5.76720888 -5.76194213
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87055474
---------------------------------------------------
free energy TOTEN = -11.84491895 eV
energy without entropy = -11.84491895
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14213E-01 rms(broyden)= 0.14149E-01
rms(prec ) = 0.16041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7506
2.6804 1.0877 1.3625 1.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27282229
-V(xc)+E(xc) XCENC = 1.32707697
PAW double counting = 5.63604114 -5.63051506
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88513567
---------------------------------------------------
free energy TOTEN = -11.82535492 eV
energy without entropy = -11.82535492
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61591E-02 rms(broyden)= 0.61274E-02
rms(prec ) = 0.64642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7428
2.5754 2.5754 1.5159 1.1446 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30235526
-V(xc)+E(xc) XCENC = 1.38903555
PAW double counting = 5.48270904 -5.47700126
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89768608
---------------------------------------------------
free energy TOTEN = -11.80529801 eV
energy without entropy = -11.80529801
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14755E-02 rms(broyden)= 0.14378E-02
rms(prec ) = 0.16654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
3.0105 2.3771 1.6375 1.4755 1.0554 0.8141
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30678395
-V(xc)+E(xc) XCENC = 1.39548651
PAW double counting = 5.35055791 -5.34498020
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90006631
---------------------------------------------------
free energy TOTEN = -11.80578603 eV
energy without entropy = -11.80578603
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55844E-03 rms(broyden)= 0.53920E-03
rms(prec ) = 0.60678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
3.1925 2.5823 1.7786 1.2776 1.2776 0.8842 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30923674
-V(xc)+E(xc) XCENC = 1.40038767
PAW double counting = 5.33693911 -5.33137099
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90009363
---------------------------------------------------
free energy TOTEN = -11.80337459 eV
energy without entropy = -11.80337459
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60366E-03 rms(broyden)= 0.60081E-03
rms(prec ) = 0.63165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
3.1517 2.5412 2.2900 1.4828 1.4828 1.0110 1.0110 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30960810
-V(xc)+E(xc) XCENC = 1.40079512
PAW double counting = 5.32874676 -5.32319262
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90060007
---------------------------------------------------
free energy TOTEN = -11.80385891 eV
energy without entropy = -11.80385891
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12287E-03 rms(broyden)= 0.12076E-03
rms(prec ) = 0.13495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
3.3489 2.6167 2.5232 1.6520 1.3828 1.1599 0.9907 0.9145 0.6693
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30942119
-V(xc)+E(xc) XCENC = 1.40071364
PAW double counting = 5.33946870 -5.33391210
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90051246
---------------------------------------------------
free energy TOTEN = -11.80366341 eV
energy without entropy = -11.80366341
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.81689E-04 rms(broyden)= 0.81118E-04
rms(prec ) = 0.83270E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
3.2781 2.6679 2.6679 1.6505 1.4611 1.3540 1.0495 0.9034 0.9034 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30933586
-V(xc)+E(xc) XCENC = 1.40076533
PAW double counting = 5.34125131 -5.33569347
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90066297
---------------------------------------------------
free energy TOTEN = -11.80367566 eV
energy without entropy = -11.80367566
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24067E-04 rms(broyden)= 0.23716E-04
rms(prec ) = 0.25833E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
3.4846 2.8210 2.5156 1.8091 1.5736 1.3122 1.1729 0.9579 0.9579 0.7355
0.6351
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30930952
-V(xc)+E(xc) XCENC = 1.40070632
PAW double counting = 5.34313656 -5.33757800
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90062485
---------------------------------------------------
free energy TOTEN = -11.80366949 eV
energy without entropy = -11.80366949
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16570E-04 rms(broyden)= 0.16469E-04
rms(prec ) = 0.17087E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6256
3.6881 2.7992 2.6141 2.1234 1.5740 1.3463 1.1420 1.0259 1.0259 0.9263
0.6830 0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30930303
-V(xc)+E(xc) XCENC = 1.40071108
PAW double counting = 5.34310378 -5.33754562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063399
---------------------------------------------------
free energy TOTEN = -11.80366779 eV
energy without entropy = -11.80366779
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.92861E-05 rms(broyden)= 0.92516E-05
rms(prec ) = 0.97776E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
3.4711 2.7873 2.7873 2.4358 1.8146 1.3667 1.3667 1.0602 1.0602 0.9511
0.8857 0.6721 0.5186
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929962
-V(xc)+E(xc) XCENC = 1.40071452
PAW double counting = 5.34344399 -5.33788592
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064387
---------------------------------------------------
free energy TOTEN = -11.80367090 eV
energy without entropy = -11.80367090
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54399E-05 rms(broyden)= 0.54156E-05
rms(prec ) = 0.56952E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6184
3.8249 2.9695 2.6064 2.4056 1.9384 1.5218 1.3314 1.1534 1.1534 0.9872
0.9160 0.7314 0.6492 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929889
-V(xc)+E(xc) XCENC = 1.40070508
PAW double counting = 5.34338727 -5.33782944
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063436
---------------------------------------------------
free energy TOTEN = -11.80367033 eV
energy without entropy = -11.80367033
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45869E-05 rms(broyden)= 0.45821E-05
rms(prec ) = 0.46841E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
3.8312 2.9957 2.5930 2.5628 1.9649 1.5930 1.3589 1.2551 1.0788 0.9354
0.9354 0.8356 0.6798 0.5864 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929791
-V(xc)+E(xc) XCENC = 1.40070711
PAW double counting = 5.34346721 -5.33790943
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063894
---------------------------------------------------
free energy TOTEN = -11.80367196 eV
energy without entropy = -11.80367196
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24598E-05 rms(broyden)= 0.24543E-05
rms(prec ) = 0.24936E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
3.8147 3.0015 2.6807 2.3658 2.3658 1.6718 1.3992 1.2926 1.1041 0.9611
0.8737 0.8737 0.8428 0.6648 0.5082 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929781
-V(xc)+E(xc) XCENC = 1.40070698
PAW double counting = 5.34344929 -5.33789154
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063806
---------------------------------------------------
free energy TOTEN = -11.80367114 eV
energy without entropy = -11.80367114
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34682E-05 rms(broyden)= 0.34669E-05
rms(prec ) = 0.35256E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
3.9424 3.0354 2.6377 2.4416 2.4416 1.6803 1.3799 1.3039 1.1018 0.9368
0.9368 0.7893 0.7893 0.6698 0.5748 0.4419 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929783
-V(xc)+E(xc) XCENC = 1.40070675
PAW double counting = 5.34344517 -5.33788744
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063923
---------------------------------------------------
free energy TOTEN = -11.80367257 eV
energy without entropy = -11.80367257
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23866E-05 rms(broyden)= 0.23845E-05
rms(prec ) = 0.24125E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
3.9394 3.0694 2.7595 2.3842 2.3842 1.6896 1.3981 1.3016 1.0997 0.9554
0.8726 0.8726 0.8104 0.6609 0.4829 0.4829 0.3927 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929781
-V(xc)+E(xc) XCENC = 1.40070703
PAW double counting = 5.34345029 -5.33789256
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063779
---------------------------------------------------
free energy TOTEN = -11.80367085 eV
energy without entropy = -11.80367085
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35722E-05 rms(broyden)= 0.35710E-05
rms(prec ) = 0.36116E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
3.9421 3.0821 2.7689 2.3781 2.3781 1.6881 1.4010 1.2958 1.0981 0.9527
0.8609 0.8609 0.8303 0.6610 0.4893 0.4558 0.4558 0.1012 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929789
-V(xc)+E(xc) XCENC = 1.40070701
PAW double counting = 5.34345128 -5.33789355
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063826
---------------------------------------------------
free energy TOTEN = -11.80367141 eV
energy without entropy = -11.80367141
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25325E-05 rms(broyden)= 0.25312E-05
rms(prec ) = 0.25468E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
3.9861 3.0932 2.7858 2.3730 2.3730 1.6942 1.4000 1.3085 1.0993 0.9633
0.8844 0.8844 0.7937 0.6571 0.4921 0.4921 0.3125 0.2852 0.2852 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929789
-V(xc)+E(xc) XCENC = 1.40070701
PAW double counting = 5.34345115 -5.33789342
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063924
---------------------------------------------------
free energy TOTEN = -11.80367239 eV
energy without entropy = -11.80367239
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37234E-05 rms(broyden)= 0.37223E-05
rms(prec ) = 0.37547E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
4.1022 3.1046 2.7788 2.3718 2.3718 1.7188 1.4100 1.3046 1.1063 0.9886
0.9417 0.9417 0.7770 0.7096 0.6556 0.4706 0.4194 0.4194 0.0728 0.2419
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929797
-V(xc)+E(xc) XCENC = 1.40070716
PAW double counting = 5.34345387 -5.33789614
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063817
---------------------------------------------------
free energy TOTEN = -11.80367126 eV
energy without entropy = -11.80367126
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26775E-05 rms(broyden)= 0.26751E-05
rms(prec ) = 0.26910E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
4.0341 3.0668 2.8036 2.2971 2.2971 1.8133 1.4298 1.3632 1.0157 1.0157
1.0214 1.0214 0.7873 0.6575 0.4585 0.4585 0.5224 0.5224 0.4387 0.0691
0.1303 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929797
-V(xc)+E(xc) XCENC = 1.40070730
PAW double counting = 5.34345660 -5.33789888
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063885
---------------------------------------------------
free energy TOTEN = -11.80367180 eV
energy without entropy = -11.80367180
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39518E-05 rms(broyden)= 0.39499E-05
rms(prec ) = 0.39789E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
4.1018 3.0535 2.7316 2.2943 2.2943 1.8848 1.4172 1.4172 1.0575 1.0575
1.0103 1.0103 0.7836 0.6593 0.5458 0.5458 0.5001 0.5001 0.4289 0.0677
0.1181 0.2245 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929800
-V(xc)+E(xc) XCENC = 1.40070731
PAW double counting = 5.34345520 -5.33789748
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063796
---------------------------------------------------
free energy TOTEN = -11.80367093 eV
energy without entropy = -11.80367093
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28969E-05 rms(broyden)= 0.28950E-05
rms(prec ) = 0.29124E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
4.1129 3.0495 2.7133 2.2920 2.2920 1.8830 1.4187 1.4187 1.0527 1.0527
1.0093 1.0093 0.7782 0.6571 0.5550 0.5550 0.4942 0.4942 0.4003 0.0581
0.0698 0.1231 0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929798
-V(xc)+E(xc) XCENC = 1.40070738
PAW double counting = 5.34345567 -5.33789794
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063999
---------------------------------------------------
free energy TOTEN = -11.80367285 eV
energy without entropy = -11.80367285
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40835E-05 rms(broyden)= 0.40826E-05
rms(prec ) = 0.41101E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
4.1007 3.0502 2.7207 2.2417 2.2417 1.9185 1.4152 1.4152 1.0648 1.0648
1.0084 1.0084 0.7797 0.6563 0.5650 0.5650 0.5123 0.5123 0.4030 0.1823
0.1823 0.0641 0.1109 0.1109 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929799
-V(xc)+E(xc) XCENC = 1.40070742
PAW double counting = 5.34345601 -5.33789829
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063644
---------------------------------------------------
free energy TOTEN = -11.80366929 eV
energy without entropy = -11.80366929
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30260E-05 rms(broyden)= 0.30244E-05
rms(prec ) = 0.30348E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
4.0736 3.0645 2.7571 2.1231 2.0829 2.0829 1.4228 1.4228 1.0707 1.0707
1.0036 1.0036 0.7765 0.6561 0.6593 0.6593 0.4781 0.4091 0.4091 0.2453
0.2453 0.0431 0.0685 0.1561 0.1214 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929797
-V(xc)+E(xc) XCENC = 1.40070738
PAW double counting = 5.34345525 -5.33789751
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063866
---------------------------------------------------
free energy TOTEN = -11.80367151 eV
energy without entropy = -11.80367151
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41814E-05 rms(broyden)= 0.41805E-05
rms(prec ) = 0.42036E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
4.1115 3.0706 2.7514 2.2059 2.2059 1.9430 1.4209 1.4209 1.0491 1.0491
1.0042 1.0042 0.7341 0.7341 0.7676 0.6549 0.4825 0.3840 0.3840 0.2789
0.2789 0.2648 0.1720 0.0424 0.0684 0.1149 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929799
-V(xc)+E(xc) XCENC = 1.40070737
PAW double counting = 5.34345505 -5.33789732
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063748
---------------------------------------------------
free energy TOTEN = -11.80367037 eV
energy without entropy = -11.80367037
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31726E-05 rms(broyden)= 0.31715E-05
rms(prec ) = 0.31799E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0333
4.1271 3.0718 2.7548 2.2540 2.2540 1.8883 1.4200 1.4200 1.0292 1.0292
1.0048 1.0048 0.7639 0.7639 0.7568 0.6508 0.4730 0.3547 0.3547 0.3291
0.3291 0.2191 0.2191 0.0418 0.0682 0.1427 0.0988 0.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929800
-V(xc)+E(xc) XCENC = 1.40070743
PAW double counting = 5.34345517 -5.33789744
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063968
---------------------------------------------------
free energy TOTEN = -11.80367253 eV
energy without entropy = -11.80367253
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43501E-05 rms(broyden)= 0.43490E-05
rms(prec ) = 0.43715E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
4.1206 3.0725 2.7547 2.2613 2.2613 1.8827 1.4261 1.4261 1.0246 1.0246
1.0030 1.0030 0.8445 0.8445 0.7548 0.6513 0.4741 0.3410 0.3410 0.3583
0.3583 0.2028 0.2028 0.2443 0.1482 0.1181 0.0416 0.0676 0.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929803
-V(xc)+E(xc) XCENC = 1.40070748
PAW double counting = 5.34345549 -5.33789777
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063753
---------------------------------------------------
free energy TOTEN = -11.80367035 eV
energy without entropy = -11.80367035
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33059E-05 rms(broyden)= 0.33046E-05
rms(prec ) = 0.33126E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
4.1253 3.0740 2.7538 2.2477 2.2477 1.9038 1.4318 1.4318 1.0409 1.0409
1.0017 1.0017 0.8744 0.8744 0.7565 0.6520 0.4738 0.3648 0.3648 0.3921
0.3921 0.1934 0.1934 0.2277 0.1689 0.0415 0.1215 0.0637 0.0692 0.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929805
-V(xc)+E(xc) XCENC = 1.40070748
PAW double counting = 5.34345442 -5.33789670
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063894
---------------------------------------------------
free energy TOTEN = -11.80367179 eV
energy without entropy = -11.80367179
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43813E-05 rms(broyden)= 0.43801E-05
rms(prec ) = 0.43991E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
4.1200 3.0707 2.7527 2.2873 2.2873 1.8164 1.4092 1.4092 1.0994 1.0994
1.0100 1.0100 0.9334 0.9334 0.7550 0.6508 0.4111 0.4111 0.4740 0.4026
0.4026 0.2136 0.2136 0.2368 0.2368 0.1347 0.0414 0.1150 0.0554 0.0684
0.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929805
-V(xc)+E(xc) XCENC = 1.40070749
PAW double counting = 5.34345413 -5.33789642
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063912
---------------------------------------------------
free energy TOTEN = -11.80367197 eV
energy without entropy = -11.80367197
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33947E-05 rms(broyden)= 0.33934E-05
rms(prec ) = 0.34002E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
4.1295 3.0802 2.7697 2.3204 2.3204 1.7953 1.4058 1.4058 1.0820 1.0820
1.0160 1.0160 0.9237 0.9237 0.7693 0.6560 0.5177 0.4360 0.4360 0.3448
0.3448 0.2308 0.2308 0.2992 0.2091 0.2091 0.0414 0.0512 0.0682 0.0825
0.1292 0.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929805
-V(xc)+E(xc) XCENC = 1.40070749
PAW double counting = 5.34345261 -5.33789489
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063891
---------------------------------------------------
free energy TOTEN = -11.80367175 eV
energy without entropy = -11.80367175
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44173E-05 rms(broyden)= 0.44162E-05
rms(prec ) = 0.44347E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
4.2019 3.0971 2.7738 2.3540 2.3540 1.8052 1.4200 1.4200 0.9747 0.9747
1.0321 1.0321 0.9749 0.9749 0.7599 0.7599 0.6760 0.5145 0.4444 0.4444
0.3769 0.2336 0.2336 0.2420 0.2420 0.2204 0.1446 0.0414 0.0488 0.0680
0.0768 0.1000 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929805
-V(xc)+E(xc) XCENC = 1.40070750
PAW double counting = 5.34345306 -5.33789534
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063966
---------------------------------------------------
free energy TOTEN = -11.80367249 eV
energy without entropy = -11.80367249
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34681E-05 rms(broyden)= 0.34668E-05
rms(prec ) = 0.34755E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
4.2082 3.0926 2.7719 2.3645 2.3645 1.8155 1.4175 1.4175 1.0033 1.0033
1.0275 1.0275 0.9710 0.9710 0.7912 0.7912 0.6724 0.5122 0.4415 0.4415
0.3705 0.2407 0.2407 0.2391 0.2391 0.2257 0.1597 0.0413 0.0473 0.0665
0.0696 0.0933 0.1053 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929807
-V(xc)+E(xc) XCENC = 1.40070756
PAW double counting = 5.34345355 -5.33789583
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063713
---------------------------------------------------
free energy TOTEN = -11.80366993 eV
energy without entropy = -11.80366993
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44386E-05 rms(broyden)= 0.44378E-05
rms(prec ) = 0.44531E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
4.1650 3.0930 2.8071 2.3240 2.3240 1.8439 1.4281 1.4281 1.1749 1.1749
1.0222 1.0222 0.9635 0.9635 0.8385 0.7521 0.6614 0.4919 0.4166 0.4166
0.3682 0.3007 0.3007 0.2197 0.2197 0.2576 0.1750 0.1750 0.0413 0.0465
0.0613 0.0684 0.0848 0.1250 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929806
-V(xc)+E(xc) XCENC = 1.40070757
PAW double counting = 5.34345428 -5.33789656
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063879
---------------------------------------------------
free energy TOTEN = -11.80367156 eV
energy without entropy = -11.80367156
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35883E-05 rms(broyden)= 0.35871E-05
rms(prec ) = 0.35943E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
4.1686 3.0947 2.8124 2.3179 2.3179 1.8397 1.4228 1.4228 1.1538 1.1538
1.0235 1.0235 0.9731 0.9731 0.7945 0.7945 0.6658 0.5031 0.4121 0.4121
0.3820 0.3177 0.3177 0.2161 0.2161 0.2329 0.1863 0.1863 0.1329 0.1147
0.0930 0.0413 0.0443 0.0525 0.0762 0.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929805
-V(xc)+E(xc) XCENC = 1.40070753
PAW double counting = 5.34345210 -5.33789438
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063885
---------------------------------------------------
free energy TOTEN = -11.80367167 eV
energy without entropy = -11.80367167
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44677E-05 rms(broyden)= 0.44665E-05
rms(prec ) = 0.44813E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8687
4.1840 3.1022 2.8157 2.3209 2.3209 1.8259 1.4172 1.4172 1.1334 1.1334
1.0248 1.0248 1.0008 1.0008 0.7999 0.7999 0.6656 0.4952 0.4093 0.4093
0.3538 0.3538 0.3534 0.2134 0.2134 0.1805 0.1805 0.2324 0.1186 0.1186
0.0413 0.0451 0.0549 0.0682 0.0794 0.1021 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929807
-V(xc)+E(xc) XCENC = 1.40070754
PAW double counting = 5.34345219 -5.33789448
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064009
---------------------------------------------------
free energy TOTEN = -11.80367290 eV
energy without entropy = -11.80367290
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36047E-05 rms(broyden)= 0.36036E-05
rms(prec ) = 0.36100E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8547
4.1476 3.0943 2.8217 2.3208 2.3208 1.8117 1.3968 1.3968 1.2001 1.2001
1.0230 1.0230 0.9733 0.9733 0.8083 0.7718 0.6643 0.4876 0.3867 0.3867
0.3923 0.3923 0.4003 0.2358 0.2358 0.2112 0.2112 0.2513 0.1691 0.1691
0.0413 0.0443 0.0519 0.0678 0.0718 0.0883 0.1095 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929807
-V(xc)+E(xc) XCENC = 1.40070757
PAW double counting = 5.34345257 -5.33789485
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063855
---------------------------------------------------
free energy TOTEN = -11.80367133 eV
energy without entropy = -11.80367133
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44769E-05 rms(broyden)= 0.44759E-05
rms(prec ) = 0.44904E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
4.1383 3.0775 2.7966 2.3113 2.1937 1.8527 1.3880 1.3880 1.3858 1.3858
1.0172 1.0172 0.9050 0.9050 0.8350 0.7536 0.6644 0.4967 0.3896 0.3896
0.3944 0.3944 0.4040 0.2491 0.2491 0.2137 0.2137 0.2316 0.2026 0.2026
0.1415 0.1218 0.0413 0.0442 0.0516 0.1037 0.0674 0.0699 0.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929804
-V(xc)+E(xc) XCENC = 1.40070751
PAW double counting = 5.34345081 -5.33789309
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064025
---------------------------------------------------
free energy TOTEN = -11.80367306 eV
energy without entropy = -11.80367306
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36880E-05 rms(broyden)= 0.36868E-05
rms(prec ) = 0.36928E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
4.1529 3.0816 2.7990 2.2801 2.2801 1.8183 1.3947 1.3947 1.3526 1.3526
1.0494 1.0494 1.0143 1.0143 0.8568 0.7370 0.6616 0.5000 0.4009 0.4009
0.4207 0.4207 0.3666 0.2964 0.2964 0.2201 0.2201 0.2181 0.2181 0.1729
0.1729 0.1388 0.1219 0.0413 0.0441 0.0513 0.0666 0.0690 0.0846 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929803
-V(xc)+E(xc) XCENC = 1.40070752
PAW double counting = 5.34345096 -5.33789324
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063676
---------------------------------------------------
free energy TOTEN = -11.80366955 eV
energy without entropy = -11.80366955
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45179E-05 rms(broyden)= 0.45172E-05
rms(prec ) = 0.45297E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8147
4.1522 3.0838 2.8003 2.2715 2.2715 1.8215 1.3933 1.3933 1.3507 1.3507
1.0623 1.0623 1.0144 1.0144 0.8561 0.7351 0.6611 0.4983 0.4079 0.4079
0.4184 0.4184 0.3630 0.3061 0.3061 0.2192 0.2192 0.2135 0.2135 0.1752
0.1752 0.1446 0.1231 0.0365 0.0413 0.0442 0.0514 0.0670 0.0694 0.1027
0.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929808
-V(xc)+E(xc) XCENC = 1.40070759
PAW double counting = 5.34345169 -5.33789397
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064067
---------------------------------------------------
free energy TOTEN = -11.80367345 eV
energy without entropy = -11.80367345
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36705E-05 rms(broyden)= 0.36696E-05
rms(prec ) = 0.36754E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
4.1802 3.0871 2.8136 2.3403 2.3403 1.8241 1.4488 1.4488 1.1849 1.1849
1.1243 1.1243 1.0165 1.0165 0.8493 0.7234 0.6607 0.5632 0.5632 0.5075
0.4450 0.4450 0.3739 0.3114 0.3114 0.2244 0.2244 0.2290 0.2290 0.2055
0.2055 0.1783 0.1783 0.1277 0.1142 0.0413 0.0441 0.0511 0.0650 0.0685
0.0809 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929807
-V(xc)+E(xc) XCENC = 1.40070756
PAW double counting = 5.34345217 -5.33789445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063901
---------------------------------------------------
free energy TOTEN = -11.80367179 eV
energy without entropy = -11.80367179
----------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44768E-05 rms(broyden)= 0.44760E-05
rms(prec ) = 0.44879E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8045
4.1805 3.0889 2.8024 2.3476 2.3476 1.8218 1.4393 1.4393 1.2890 1.2890
1.1304 1.1304 1.0157 1.0157 0.8377 0.6951 0.6565 0.5671 0.5671 0.5085
0.4459 0.4459 0.3881 0.3097 0.3097 0.2332 0.2332 0.2396 0.2396 0.2230
0.2230 0.1704 0.1704 0.1349 0.1209 0.0413 0.0441 0.0511 0.1028 0.0641
0.0683 0.0768 0.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929810
-V(xc)+E(xc) XCENC = 1.40070762
PAW double counting = 5.34345110 -5.33789339
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064084
---------------------------------------------------
free energy TOTEN = -11.80367360 eV
energy without entropy = -11.80367360
----------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36868E-05 rms(broyden)= 0.36858E-05
rms(prec ) = 0.36910E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
4.1389 3.0816 2.7866 2.3972 2.3972 1.7676 1.4342 1.4342 1.2793 1.2793
1.1090 1.1090 1.0185 1.0185 0.8618 0.6627 0.6627 0.6825 0.6348 0.5010
0.4439 0.4439 0.3760 0.3069 0.3069 0.2651 0.2651 0.2296 0.2296 0.2112
0.1975 0.1975 0.1704 0.1704 0.1479 0.1237 0.1082 0.0413 0.0441 0.0511
0.0910 0.0645 0.0684 0.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929807
-V(xc)+E(xc) XCENC = 1.40070759
PAW double counting = 5.34345036 -5.33789263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064028
---------------------------------------------------
free energy TOTEN = -11.80367304 eV
energy without entropy = -11.80367304
----------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44208E-05 rms(broyden)= 0.44198E-05
rms(prec ) = 0.44315E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7471
4.2084 2.8899 2.8038 2.4496 1.9357 1.5623 1.5623 1.6919 1.3483 0.8059
0.8059 0.8060 0.8060 0.6276 0.6276 0.4419 0.4419 0.3469 0.3469 0.3395
0.2726 0.2726 0.2243 0.2243 0.2299 0.2299 0.2281 0.1817 0.1817 0.1892
0.0277 0.0277 0.0784 0.0784 0.0987 0.0987 0.1300 0.0721 0.0864 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929807
-V(xc)+E(xc) XCENC = 1.40070754
PAW double counting = 5.34344898 -5.33789127
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063907
---------------------------------------------------
free energy TOTEN = -11.80367189 eV
energy without entropy = -11.80367189
----------------------------------------- Iteration 2( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37136E-05 rms(broyden)= 0.37128E-05
rms(prec ) = 0.37173E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7376
4.2447 2.9364 2.8387 2.3761 1.9811 1.6924 1.5005 1.5005 1.3512 0.8576
0.8576 0.8292 0.8292 0.6298 0.6298 0.4200 0.4200 0.3955 0.3955 0.3469
0.2738 0.2738 0.2246 0.2246 0.2384 0.2384 0.2535 0.1765 0.1765 0.0261
0.0261 0.0889 0.0889 0.0823 0.0823 0.0656 0.1808 0.0896 0.1038 0.1466
0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929806
-V(xc)+E(xc) XCENC = 1.40070757
PAW double counting = 5.34344803 -5.33789031
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063917
---------------------------------------------------
free energy TOTEN = -11.80367194 eV
energy without entropy = -11.80367194
----------------------------------------- Iteration 2( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43964E-05 rms(broyden)= 0.43958E-05
rms(prec ) = 0.44059E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7366
4.2568 2.9912 2.7697 2.3002 2.0354 1.5331 1.5331 1.6913 1.3528 0.9907
0.9907 0.8088 0.8088 0.6392 0.6392 0.4714 0.4714 0.4121 0.4121 0.2946
0.2946 0.3316 0.2284 0.2284 0.2424 0.2424 0.2612 0.2094 0.2094 0.1739
0.1739 0.0330 0.0330 0.0374 0.0775 0.0775 0.1036 0.1036 0.1514 0.0897
0.1277 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929809
-V(xc)+E(xc) XCENC = 1.40070761
PAW double counting = 5.34344824 -5.33789053
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063941
---------------------------------------------------
free energy TOTEN = -11.80367218 eV
energy without entropy = -11.80367218
----------------------------------------- Iteration 2( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36553E-05 rms(broyden)= 0.36547E-05
rms(prec ) = 0.36596E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
4.2417 3.0003 2.7349 2.2439 2.0647 1.6543 1.6543 1.6844 1.1410 1.1410
1.3180 0.7501 0.7501 0.6256 0.6256 0.5383 0.5383 0.4213 0.4213 0.2978
0.2978 0.3131 0.2293 0.2293 0.2470 0.2470 0.2618 0.2196 0.2196 0.1862
0.1862 0.0342 0.0342 0.0371 0.0754 0.0754 0.1756 0.1191 0.1191 0.1339
0.0781 0.0912 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929809
-V(xc)+E(xc) XCENC = 1.40070760
PAW double counting = 5.34344879 -5.33789108
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063823
---------------------------------------------------
free energy TOTEN = -11.80367101 eV
energy without entropy = -11.80367101
----------------------------------------- Iteration 2( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43478E-05 rms(broyden)= 0.43471E-05
rms(prec ) = 0.43573E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
4.2148 2.9996 2.7816 2.0806 2.0806 1.8565 1.8565 1.6826 1.2573 1.2573
1.3271 0.7672 0.7672 0.5634 0.5634 0.6026 0.6026 0.4285 0.4285 0.2985
0.2985 0.2659 0.2659 0.2290 0.2290 0.3044 0.2412 0.2412 0.2644 0.1757
0.1757 0.1966 0.0309 0.0309 0.1732 0.0751 0.0751 0.0541 0.1329 0.1131
0.1131 0.0733 0.1058 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929807
-V(xc)+E(xc) XCENC = 1.40070757
PAW double counting = 5.34344843 -5.33789072
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064067
---------------------------------------------------
free energy TOTEN = -11.80367345 eV
energy without entropy = -11.80367345
----------------------------------------- Iteration 2( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37401E-05 rms(broyden)= 0.37395E-05
rms(prec ) = 0.37444E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
3.6869 2.5597 2.2472 2.2472 2.0482 1.2658 1.2658 1.4537 1.4537 0.7678
0.5494 0.5494 0.4427 0.4427 0.3882 0.2955 0.2955 0.2849 0.2849 0.2312
0.2312 0.2432 0.2432 0.2205 0.2205 0.1714 0.1714 0.0249 0.0249 0.0781
0.0781 0.1723 0.1243 0.1243 0.0736 0.0736 0.0695 0.0929 0.1068 0.1361
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929808
-V(xc)+E(xc) XCENC = 1.40070759
PAW double counting = 5.34344738 -5.33788966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063986
---------------------------------------------------
free energy TOTEN = -11.80367264 eV
energy without entropy = -11.80367264
----------------------------------------- Iteration 2( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42775E-05 rms(broyden)= 0.42767E-05
rms(prec ) = 0.42864E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
3.7095 2.5772 2.1393 2.1393 2.0634 1.5527 1.5527 1.2936 1.2936 0.7851
0.5627 0.5627 0.4420 0.4420 0.4245 0.3376 0.3376 0.2887 0.2887 0.2289
0.2289 0.2434 0.2434 0.2303 0.0250 0.0250 0.1588 0.1588 0.0666 0.0666
0.1967 0.1774 0.1774 0.0714 0.0714 0.1330 0.1330 0.0910 0.1066 0.1414
0.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929809
-V(xc)+E(xc) XCENC = 1.40070763
PAW double counting = 5.34344639 -5.33788866
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063941
---------------------------------------------------
free energy TOTEN = -11.80367214 eV
energy without entropy = -11.80367214
----------------------------------------- Iteration 2( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37536E-05 rms(broyden)= 0.37528E-05
rms(prec ) = 0.37587E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6263
3.7357 2.6058 2.0244 2.0244 2.0735 1.6622 1.6622 1.3289 1.3289 0.7718
0.5769 0.5769 0.4458 0.4458 0.3653 0.3653 0.4045 0.2898 0.2898 0.2302
0.2302 0.2605 0.2605 0.2502 0.1705 0.1705 0.1928 0.1928 0.1833 0.1833
0.0246 0.0246 0.0526 0.0526 0.1295 0.1295 0.0723 0.0723 0.1357 0.0905
0.1116 0.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929810
-V(xc)+E(xc) XCENC = 1.40070763
PAW double counting = 5.34344605 -5.33788834
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063917
---------------------------------------------------
free energy TOTEN = -11.80367193 eV
energy without entropy = -11.80367193
----------------------------------------- Iteration 2( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42213E-05 rms(broyden)= 0.42207E-05
rms(prec ) = 0.42291E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
3.7110 2.5883 2.1268 2.1268 2.0522 1.3816 1.3816 1.5895 1.5895 0.7740
0.5785 0.5785 0.4542 0.4542 0.3886 0.3886 0.4060 0.2933 0.2933 0.2347
0.2347 0.2692 0.2692 0.1929 0.1929 0.0249 0.0249 0.0551 0.0551 0.2281
0.2281 0.1835 0.1835 0.0720 0.0720 0.1246 0.1246 0.1666 0.1366 0.1177
0.1177 0.0918 0.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929810
-V(xc)+E(xc) XCENC = 1.40070763
PAW double counting = 5.34344526 -5.33788756
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063963
---------------------------------------------------
free energy TOTEN = -11.80367239 eV
energy without entropy = -11.80367239
----------------------------------------- Iteration 2( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37398E-05 rms(broyden)= 0.37386E-05
rms(prec ) = 0.37432E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
3.7692 2.5604 2.1761 2.1761 2.0466 1.5010 1.5010 1.5365 1.5365 0.8344
0.5991 0.5991 0.4550 0.4550 0.4596 0.4596 0.4149 0.2939 0.2939 0.3024
0.3024 0.2292 0.2292 0.2414 0.2414 0.2424 0.2176 0.2176 0.1740 0.1740
0.0247 0.0247 0.0613 0.0613 0.0715 0.0715 0.1229 0.1229 0.1498 0.1498
0.1406 0.0908 0.1056 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929809
-V(xc)+E(xc) XCENC = 1.40070762
PAW double counting = 5.34344533 -5.33788762
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063924
---------------------------------------------------
free energy TOTEN = -11.80367200 eV
energy without entropy = -11.80367200
----------------------------------------- Iteration 2( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42082E-05 rms(broyden)= 0.42076E-05
rms(prec ) = 0.42161E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4564
2.4999 2.2312 2.2312 1.5070 1.5070 0.6116 0.6116 0.5080 0.5080 0.4887
0.4887 0.5023 0.2948 0.2948 0.3021 0.3021 0.2408 0.2408 0.2709 0.2709
0.2255 0.2255 0.1550 0.1550 0.0162 0.0162 0.0628 0.0628 0.0144 0.1720
0.1720 0.1825 0.1455 0.1455 0.0752 0.0752 0.1222 0.1222 0.0913 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929809
-V(xc)+E(xc) XCENC = 1.40070764
PAW double counting = 5.34344552 -5.33788781
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064016
---------------------------------------------------
free energy TOTEN = -11.80367290 eV
energy without entropy = -11.80367290
----------------------------------------- Iteration 2( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37159E-05 rms(broyden)= 0.37153E-05
rms(prec ) = 0.37201E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4551
2.3107 2.3107 2.2668 1.5533 1.5533 0.6599 0.6599 0.5271 0.5271 0.4868
0.4868 0.5074 0.2938 0.2938 0.3163 0.3163 0.2436 0.2436 0.2741 0.2741
0.1553 0.1553 0.2280 0.2280 0.0228 0.0228 0.0533 0.0533 0.1428 0.1428
0.1689 0.1689 0.0792 0.0792 0.0583 0.1723 0.1473 0.1473 0.0946 0.1181
0.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929810
-V(xc)+E(xc) XCENC = 1.40070765
PAW double counting = 5.34344509 -5.33788738
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064020
---------------------------------------------------
free energy TOTEN = -11.80367295 eV
energy without entropy = -11.80367295
----------------------------------------- Iteration 2( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41710E-05 rms(broyden)= 0.41703E-05
rms(prec ) = 0.41788E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4573
2.4790 2.2339 2.2339 1.5735 1.5735 0.6757 0.6757 0.5306 0.5306 0.5145
0.4304 0.4304 0.3265 0.3265 0.3002 0.3002 0.2654 0.2654 0.2630 0.2630
0.2695 0.2695 0.2612 0.2612 0.0901 0.0901 0.0192 0.0192 0.1448 0.1448
0.1636 0.1636 0.0857 0.0857 0.0726 0.0726 0.1724 0.1533 0.1533 0.1152
0.1152 0.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929810
-V(xc)+E(xc) XCENC = 1.40070765
PAW double counting = 5.34344523 -5.33788752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90064106
---------------------------------------------------
free energy TOTEN = -11.80367379 eV
energy without entropy = -11.80367379
----------------------------------------- Iteration 2( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37141E-05 rms(broyden)= 0.37132E-05
rms(prec ) = 0.37181E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4613
2.2658 2.2273 2.2273 1.6219 1.6219 0.8218 0.8218 0.5596 0.5596 0.4719
0.4719 0.5257 0.4112 0.4112 0.2945 0.2945 0.2470 0.2470 0.2677 0.2677
0.2770 0.2770 0.2636 0.2636 0.0200 0.0200 0.0613 0.0613 0.1577 0.1577
0.1755 0.1755 0.1885 0.0743 0.0743 0.1021 0.1021 0.1496 0.1496 0.1364
0.0938 0.1021 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30929810
-V(xc)+E(xc) XCENC = 1.40070765
PAW double counting = 5.34344510 -5.33788739
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90063876
---------------------------------------------------
free energy TOTEN = -11.80367151 eV
energy without entropy = -11.80367151
change of polarisation eV/A/(eV/A) component 2 : -0.000 24.651 0.000
dielectric tensor component 2 : -0.000 9.782 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00056 0.00833 0.00095 ( -0.00002 -0.00022 0.00000)
0.00835 -0.00098 -0.04370 ( -0.00022 0.00004 0.00105)
0.00099 -0.04372 0.00101 ( 0.00000 0.00105 0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00002 0.00026 0.00003
0.00026 -0.00003 -0.00138
0.00003 -0.00138 0.00003
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07552 -2.13943 -0.00293 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 0.05958 -2.15548 -0.00295 ( 0.82156 6.00000)
5.65357 0.34851 1.49040 -0.08785 -2.15388 -0.00394 ( 0.82161 6.00000)
5.09654 9.69285 5.01949 -0.07384 -2.14297 0.00213 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 0.08793 -2.15379 0.00371 ( 0.82161 6.00000)
5.09654 5.36919 5.01949 0.07386 -2.14310 -0.00222 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -0.07559 -2.13935 0.00316 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -0.05959 -2.15560 0.00303 ( 0.82156 6.00000)
7.11856 2.51034 3.98833 0.00001 -6.48358 -0.00002 ( 0.82220 6.00000)
3.63155 7.53102 0.45924 -0.00004 -6.47865 -0.00006 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -0.00001 -6.47250 0.00004 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 0.00003 -6.46986 0.00005 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 -0.06491 8.08576 0.81934 ( -0.29204 12.00000)
3.58337 0.00000 0.00000 -0.06044 8.07862 -0.81497 ( -0.29211 12.00000)
0.00000 5.02068 3.52909 0.06489 8.08578 -0.81943 ( -0.29204 12.00000)
3.58337 5.02068 0.00000 0.06045 8.07859 0.81501 ( -0.29211 12.00000)
0.35256 2.51034 0.14055 0.00001 2.71026 0.00005 ( 1.67378 10.00000)
3.23081 7.53102 3.60964 0.00006 2.70407 0.00012 ( 1.67368 10.00000)
6.81418 7.53102 6.97764 -0.00001 2.70506 -0.00004 ( 1.67367 10.00000)
3.93593 2.51034 3.44855 -0.00005 2.68857 -0.00010 ( 1.67361 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00000 0.04851 -0.00003
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.45253919
---------------------------------------------------
free energy TOTEN = -11.45253919 eV
energy without entropy = -11.45253919
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60383E+00 rms(broyden)= 0.60352E+00
rms(prec ) = 0.81363E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.97220088
---------------------------------------------------
free energy TOTEN = -12.97220088 eV
energy without entropy = -12.97220088
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29944E+00 rms(broyden)= 0.29941E+00
rms(prec ) = 0.37876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
1.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36408409
-V(xc)+E(xc) XCENC = 0.24807335
PAW double counting = 1.43419863 -1.43532723
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88398796
---------------------------------------------------
free energy TOTEN = -12.00112730 eV
energy without entropy = -12.00112730
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11115E+00 rms(broyden)= 0.11110E+00
rms(prec ) = 0.13097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
1.3682 2.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03555212
-V(xc)+E(xc) XCENC = 0.84701592
PAW double counting = 4.74527828 -4.74367542
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.48295477
---------------------------------------------------
free energy TOTEN = -11.66988812 eV
energy without entropy = -11.66988812
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39320E-01 rms(broyden)= 0.39294E-01
rms(prec ) = 0.46376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6350
1.2296 1.5866 2.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21373745
-V(xc)+E(xc) XCENC = 1.16725031
PAW double counting = 5.98632644 -5.98191152
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.53512496
---------------------------------------------------
free energy TOTEN = -11.57719717 eV
energy without entropy = -11.57719717
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16820E-01 rms(broyden)= 0.16787E-01
rms(prec ) = 0.18768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7279
1.1954 1.1954 2.3818 2.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28206156
-V(xc)+E(xc) XCENC = 1.29961555
PAW double counting = 5.88652276 -5.88128133
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.55963937
---------------------------------------------------
free energy TOTEN = -11.53684396 eV
energy without entropy = -11.53684396
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.67560E-02 rms(broyden)= 0.67350E-02
rms(prec ) = 0.74461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
2.6171 2.4368 1.4751 1.1116 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30585425
-V(xc)+E(xc) XCENC = 1.35524033
PAW double counting = 5.59138047 -5.58594557
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57889664
---------------------------------------------------
free energy TOTEN = -11.52407565 eV
energy without entropy = -11.52407565
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16626E-02 rms(broyden)= 0.16442E-02
rms(prec ) = 0.18845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
3.0359 2.2885 1.6680 1.1968 1.1498 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31591660
-V(xc)+E(xc) XCENC = 1.37083116
PAW double counting = 5.44126108 -5.43588218
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57814221
---------------------------------------------------
free energy TOTEN = -11.51784876 eV
energy without entropy = -11.51784876
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55323E-03 rms(broyden)= 0.54328E-03
rms(prec ) = 0.60470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
3.0972 2.3387 1.8682 1.2989 1.2416 0.9719 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31981386
-V(xc)+E(xc) XCENC = 1.37714599
PAW double counting = 5.40782824 -5.40246595
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57895466
---------------------------------------------------
free energy TOTEN = -11.51626025 eV
energy without entropy = -11.51626025
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43819E-03 rms(broyden)= 0.43603E-03
rms(prec ) = 0.46157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6655
3.0931 2.3753 2.3753 1.4687 1.2833 1.0722 0.9641 0.6917
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31959649
-V(xc)+E(xc) XCENC = 1.37709035
PAW double counting = 5.40637882 -5.40102391
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57904662
---------------------------------------------------
free energy TOTEN = -11.51619785 eV
energy without entropy = -11.51619785
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18235E-03 rms(broyden)= 0.18158E-03
rms(prec ) = 0.19895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
3.3785 2.7074 2.4195 1.6782 1.3887 1.0582 1.0582 0.8217 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31948727
-V(xc)+E(xc) XCENC = 1.37707870
PAW double counting = 5.41670320 -5.41134679
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57919091
---------------------------------------------------
free energy TOTEN = -11.51624308 eV
energy without entropy = -11.51624308
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56652E-04 rms(broyden)= 0.56210E-04
rms(prec ) = 0.60278E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
3.1577 2.5898 2.5898 1.7007 1.3724 1.1923 1.0337 1.0337 0.7861 0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31938208
-V(xc)+E(xc) XCENC = 1.37707577
PAW double counting = 5.41596260 -5.41060952
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57931792
---------------------------------------------------
free energy TOTEN = -11.51627116 eV
energy without entropy = -11.51627116
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32452E-04 rms(broyden)= 0.32308E-04
rms(prec ) = 0.34452E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
3.2499 2.6309 2.5555 1.8088 1.5060 1.2589 1.0805 1.0525 0.8457 0.7020
0.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31933861
-V(xc)+E(xc) XCENC = 1.37699044
PAW double counting = 5.41711265 -5.41175890
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930219
---------------------------------------------------
free energy TOTEN = -11.51629661 eV
energy without entropy = -11.51629661
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16220E-04 rms(broyden)= 0.16146E-04
rms(prec ) = 0.17012E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
3.5754 2.8050 2.4854 2.0017 1.5629 1.2514 1.1636 1.0606 0.8968 0.8151
0.6751 0.4867
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934192
-V(xc)+E(xc) XCENC = 1.37700291
PAW double counting = 5.41707532 -5.41172186
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930403
---------------------------------------------------
free energy TOTEN = -11.51628958 eV
energy without entropy = -11.51628958
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11670E-04 rms(broyden)= 0.11649E-04
rms(prec ) = 0.12396E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
3.5683 2.9503 2.5272 2.2700 1.7724 1.4356 1.1562 1.1161 0.9667 0.9667
0.7682 0.6475 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934154
-V(xc)+E(xc) XCENC = 1.37701151
PAW double counting = 5.41734742 -5.41199414
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57931910
---------------------------------------------------
free energy TOTEN = -11.51629585 eV
energy without entropy = -11.51629585
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40567E-05 rms(broyden)= 0.40397E-05
rms(prec ) = 0.41833E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
3.2624 3.0026 2.6411 2.3948 1.8553 1.4971 1.2719 1.1061 1.0038 1.0038
0.8522 0.7131 0.6148 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934073
-V(xc)+E(xc) XCENC = 1.37700372
PAW double counting = 5.41733870 -5.41198569
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930320
---------------------------------------------------
free energy TOTEN = -11.51628719 eV
energy without entropy = -11.51628719
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53514E-05 rms(broyden)= 0.53484E-05
rms(prec ) = 0.56730E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
3.4813 2.9575 2.6649 2.4196 1.9389 1.6164 1.3361 1.1420 1.0412 0.9245
0.9245 0.7529 0.6631 0.5498 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934009
-V(xc)+E(xc) XCENC = 1.37700149
PAW double counting = 5.41726835 -5.41191537
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930113
---------------------------------------------------
free energy TOTEN = -11.51628676 eV
energy without entropy = -11.51628676
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34792E-05 rms(broyden)= 0.34751E-05
rms(prec ) = 0.35488E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
3.6272 2.9995 2.6945 2.3871 2.0848 1.6704 1.3574 1.1647 1.0214 0.9806
0.8167 0.8167 0.7634 0.6308 0.3945 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934009
-V(xc)+E(xc) XCENC = 1.37700334
PAW double counting = 5.41727373 -5.41192080
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930354
---------------------------------------------------
free energy TOTEN = -11.51628735 eV
energy without entropy = -11.51628735
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41133E-05 rms(broyden)= 0.41111E-05
rms(prec ) = 0.42674E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
3.6042 3.0001 2.6816 2.4142 2.1310 1.6646 1.3567 1.1558 1.0002 1.0002
0.8783 0.7284 0.7284 0.6292 0.4285 0.3589 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934004
-V(xc)+E(xc) XCENC = 1.37700382
PAW double counting = 5.41728158 -5.41192865
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930634
---------------------------------------------------
free energy TOTEN = -11.51628963 eV
energy without entropy = -11.51628963
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31056E-05 rms(broyden)= 0.31030E-05
rms(prec ) = 0.31597E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
3.6166 3.0031 2.6839 2.4122 2.1375 1.6651 1.3555 1.1561 0.9987 0.9987
0.8865 0.7464 0.7040 0.6094 0.0922 0.3115 0.3115 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934004
-V(xc)+E(xc) XCENC = 1.37700376
PAW double counting = 5.41727662 -5.41192368
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930278
---------------------------------------------------
free energy TOTEN = -11.51628613 eV
energy without entropy = -11.51628613
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38589E-05 rms(broyden)= 0.38570E-05
rms(prec ) = 0.39963E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
3.6108 2.9975 2.7017 2.3981 2.1060 1.6659 1.3585 1.1507 1.0022 1.0022
0.8211 0.7644 0.7644 0.6232 0.2140 0.3931 0.3931 0.0803 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934004
-V(xc)+E(xc) XCENC = 1.37700380
PAW double counting = 5.41727710 -5.41192416
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930165
---------------------------------------------------
free energy TOTEN = -11.51628495 eV
energy without entropy = -11.51628495
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30672E-05 rms(broyden)= 0.30650E-05
rms(prec ) = 0.31556E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
3.6292 3.0112 2.6935 2.3925 2.1271 1.6711 1.3544 1.1633 1.0060 1.0060
0.8193 0.8193 0.7552 0.6297 0.1819 0.1819 0.3800 0.3126 0.3126 0.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934005
-V(xc)+E(xc) XCENC = 1.37700379
PAW double counting = 5.41727808 -5.41192514
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930294
---------------------------------------------------
free energy TOTEN = -11.51628626 eV
energy without entropy = -11.51628626
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38481E-05 rms(broyden)= 0.38463E-05
rms(prec ) = 0.39895E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
3.6263 3.0107 2.6933 2.3919 2.1270 1.6702 1.3542 1.1632 1.0058 1.0058
0.8177 0.8177 0.7564 0.6300 0.1785 0.1785 0.3805 0.3127 0.3127 0.0159
0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31933999
-V(xc)+E(xc) XCENC = 1.37700375
PAW double counting = 5.41727863 -5.41192571
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930057
---------------------------------------------------
free energy TOTEN = -11.51628389 eV
energy without entropy = -11.51628389
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32835E-05 rms(broyden)= 0.32803E-05
rms(prec ) = 0.34022E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
3.6619 3.0131 2.6963 2.4025 2.1957 1.6673 1.3557 1.1650 0.9994 0.9855
0.9042 0.7712 0.7448 0.6337 0.4717 0.3009 0.3009 0.3762 0.0113 0.0704
0.0704 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31933999
-V(xc)+E(xc) XCENC = 1.37700375
PAW double counting = 5.41727879 -5.41192586
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57929752
---------------------------------------------------
free energy TOTEN = -11.51628084 eV
energy without entropy = -11.51628084
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40643E-05 rms(broyden)= 0.40626E-05
rms(prec ) = 0.42355E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
3.6642 3.0128 2.6938 2.4031 2.2004 1.6675 1.3559 1.1645 1.0021 0.9802
0.9068 0.7765 0.7427 0.6335 0.4656 0.3025 0.3025 0.3751 0.0728 0.0432
0.0432 0.0073 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934003
-V(xc)+E(xc) XCENC = 1.37700384
PAW double counting = 5.41727769 -5.41192476
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930183
---------------------------------------------------
free energy TOTEN = -11.51628508 eV
energy without entropy = -11.51628508
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35486E-05 rms(broyden)= 0.35455E-05
rms(prec ) = 0.37293E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
3.6657 3.0164 2.6909 2.4264 2.1551 1.6669 1.3572 1.1601 1.0169 0.9603
0.8953 0.7824 0.7440 0.6361 0.5013 0.2910 0.2910 0.3759 0.0822 0.0822
0.2112 0.1021 0.1021 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934003
-V(xc)+E(xc) XCENC = 1.37700383
PAW double counting = 5.41727746 -5.41192452
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57929877
---------------------------------------------------
free energy TOTEN = -11.51628204 eV
energy without entropy = -11.51628204
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42782E-05 rms(broyden)= 0.42764E-05
rms(prec ) = 0.44981E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
3.6604 3.0165 2.6897 2.4299 2.1466 1.6681 1.3567 1.1624 0.9988 0.9988
0.8465 0.8070 0.7602 0.6381 0.4764 0.3509 0.3509 0.3697 0.1034 0.1034
0.1996 0.1140 0.1140 0.0388 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934001
-V(xc)+E(xc) XCENC = 1.37700380
PAW double counting = 5.41727787 -5.41192494
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930153
---------------------------------------------------
free energy TOTEN = -11.51628481 eV
energy without entropy = -11.51628481
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39637E-05 rms(broyden)= 0.39616E-05
rms(prec ) = 0.42079E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
3.6969 3.0222 2.7038 2.3792 2.1549 1.6788 1.3665 1.1670 1.0537 0.8951
0.8951 0.8683 0.7461 0.6364 0.4366 0.2926 0.2926 0.3577 0.1840 0.1098
0.1098 0.1915 0.1241 0.1241 0.0443 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934001
-V(xc)+E(xc) XCENC = 1.37700378
PAW double counting = 5.41727739 -5.41192446
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57929758
---------------------------------------------------
free energy TOTEN = -11.51628087 eV
energy without entropy = -11.51628087
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46536E-05 rms(broyden)= 0.46517E-05
rms(prec ) = 0.49209E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
3.6960 3.0223 2.7037 2.3784 2.1562 1.6787 1.3664 1.1672 1.0534 0.8941
0.8941 0.8706 0.7464 0.6364 0.4362 0.3581 0.2992 0.2992 0.1905 0.1922
0.1124 0.1124 0.1234 0.1234 0.0435 0.0178 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934005
-V(xc)+E(xc) XCENC = 1.37700388
PAW double counting = 5.41728239 -5.41192946
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57930016
---------------------------------------------------
free energy TOTEN = -11.51628339 eV
energy without entropy = -11.51628339
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43234E-05 rms(broyden)= 0.43227E-05
rms(prec ) = 0.46138E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
3.7040 3.0222 2.7019 2.3797 2.1606 1.6796 1.3661 1.1682 1.0515 0.8939
0.8939 0.8761 0.7453 0.6359 0.4345 0.3568 0.2989 0.2989 0.1458 0.1898
0.1116 0.1116 0.1250 0.1250 0.0295 0.0084 0.0578 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31934005
-V(xc)+E(xc) XCENC = 1.37700387
PAW double counting = 5.41728238 -5.41192946
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57929895
---------------------------------------------------
free energy TOTEN = -11.51628219 eV
energy without entropy = -11.51628219
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.013 -0.112 24.047
dielectric tensor component 3 : 0.005 -0.040 9.567
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.02476 0.00000 -0.02962 ( -0.00747 0.00000 0.00052)
0.00000 0.00393 0.00000 ( 0.00000 -0.00753 0.00000)
-0.02960 0.00000 -0.07486 ( 0.00052 0.00000 -0.00640)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00078 0.00000 -0.00093
0.00000 0.00012 0.00000
-0.00093 0.00000 -0.00236
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06689 0.04564 -4.15962 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 2.05842 -0.04872 -4.13481 ( 0.82156 6.00000)
5.65357 0.34851 1.49040 -2.06368 -0.05535 -4.13401 ( 0.82161 6.00000)
5.09654 9.69285 5.01949 2.05949 0.05563 -4.14605 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -2.06368 0.05535 -4.13401 ( 0.82161 6.00000)
5.09654 5.36919 5.01949 2.05949 -0.05563 -4.14605 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -2.06689 -0.04564 -4.15962 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 2.05842 0.04872 -4.13481 ( 0.82156 6.00000)
7.11856 2.51034 3.98833 0.03310 0.00000 -2.20143 ( 0.82220 6.00000)
3.63155 7.53102 0.45924 -0.01909 0.00000 -2.21079 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01972 0.00000 -2.20943 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -0.01549 0.00000 -2.21393 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 -0.84215 -1.14031 7.77450 ( -0.29204 12.00000)
3.58337 0.00000 0.00000 0.85695 1.12481 7.79024 ( -0.29211 12.00000)
0.00000 5.02068 3.52909 -0.84215 1.14031 7.77450 ( -0.29204 12.00000)
3.58337 5.02068 0.00000 0.85695 -1.12481 7.79024 ( -0.29211 12.00000)
0.35256 2.51034 0.14055 -0.24086 0.00000 2.71077 ( 1.67378 10.00000)
3.23081 7.53102 3.60964 0.22043 0.00000 2.72622 ( 1.67368 10.00000)
6.81418 7.53102 6.97764 -0.22362 0.00000 2.72905 ( 1.67367 10.00000)
3.93593 2.51034 3.44855 0.22198 0.00000 2.72872 ( 1.67361 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00045 0.00000 0.03968
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.966915 0.000000 0.004685
0.000000 9.782156 0.000000
0.004689 0.000000 9.566984
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.966915 0.000000 0.004685
0.000000 9.782156 0.000000
0.004689 0.000000 9.566984
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.07988 0.02950 -0.13044 0.00000 0.00000 -0.01141
y 0.00000 0.00000 0.00000 0.00835 -0.04372 0.00000
z 0.02476 0.00393 -0.07486 0.00000 0.00000 -0.02962
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00252 0.00093 -0.00411 0.00000 0.00000 -0.00036
y 0.00000 0.00000 0.00000 0.00026 -0.00138 0.00000
z 0.00078 0.00012 -0.00236 0.00000 0.00000 -0.00093
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.40195 0.05561 -2.14615
2 0.07555 -2.14182 -0.00304
3 -2.06692 0.04564 -4.16160
ion 2
1 -4.37791 0.03888 2.10577
2 0.05959 -2.15796 -0.00299
3 2.05840 -0.04872 -4.13680
ion 3
1 -4.38455 -0.06037 -2.11670
2 -0.08789 -2.15626 -0.00383
3 -2.06370 -0.05535 -4.13600
ion 4
1 -4.39492 -0.04338 2.13889
2 -0.07385 -2.14546 0.00217
3 2.05946 0.05563 -4.14804
ion 5
1 -4.38455 0.06037 -2.11670
2 0.08789 -2.15626 0.00383
3 -2.06370 0.05535 -4.13600
ion 6
1 -4.39492 0.04338 2.13889
2 0.07385 -2.14546 -0.00217
3 2.05946 -0.05563 -4.14804
ion 7
1 -4.40195 -0.05561 -2.14615
2 -0.07555 -2.14182 0.00304
3 -2.06692 -0.04564 -4.16160
ion 8
1 -4.37791 -0.03888 2.10577
2 -0.05959 -2.15796 0.00299
3 2.05840 0.04872 -4.13680
ion 9
1 -1.95688 0.00000 -0.19528
2 0.00000 -6.48601 0.00000
3 0.03308 0.00000 -2.20342
ion 10
1 -1.95332 0.00000 0.20444
2 0.00000 -6.48107 0.00000
3 -0.01911 0.00000 -2.21277
ion 11
1 -1.95147 0.00000 -0.20275
2 0.00000 -6.47493 0.00000
3 0.01970 0.00000 -2.21141
ion 12
1 -1.94129 0.00000 0.21092
2 0.00000 -6.47229 0.00000
3 -0.01551 0.00000 -2.21591
ion 13
1 8.02036 -0.04255 0.67041
2 -0.06490 8.08335 0.81938
3 -0.84217 -1.14031 7.77252
ion 14
1 8.03483 -0.03633 -0.65916
2 -0.06044 8.07618 -0.81499
3 0.85693 1.12481 7.78825
ion 15
1 8.02036 0.04255 0.67041
2 0.06490 8.08335 -0.81938
3 -0.84217 1.14031 7.77252
ion 16
1 8.03483 0.03633 -0.65916
2 0.06044 8.07618 0.81499
3 0.85693 -1.12481 7.78825
ion 17
1 2.70587 0.00000 -0.20671
2 0.00000 2.70783 0.00000
3 -0.24088 0.00000 2.70878
ion 18
1 2.69850 0.00000 0.20516
2 0.00000 2.70164 0.00000
3 0.22041 0.00000 2.72424
ion 19
1 2.70109 0.00000 -0.20537
2 0.00000 2.70263 0.00000
3 -0.22364 0.00000 2.72707
ion 20
1 2.70577 0.00000 0.20347
2 0.00000 2.68614 0.00000
3 0.22196 0.00000 2.72674
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.110 0.011 3.275
2 1.154 2.112 0.011 3.276
3 1.154 2.112 0.011 3.277
4 1.154 2.111 0.011 3.275
5 1.154 2.112 0.011 3.277
6 1.154 2.111 0.011 3.275
7 1.154 2.110 0.011 3.275
8 1.154 2.112 0.011 3.276
9 1.155 2.113 0.011 3.279
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.115 0.011 3.281
13 2.095 5.990 1.441 9.526
14 2.095 5.990 1.441 9.525
15 2.095 5.990 1.441 9.526
16 2.095 5.990 1.441 9.525
17 2.019 5.843 0.481 8.342
18 2.018 5.842 0.479 8.340
19 2.018 5.842 0.479 8.339
20 2.018 5.842 0.479 8.339
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 79041. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 43581. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 3276. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 616.572
User time (sec): 612.436
System time (sec): 4.136
Elapsed time (sec): 628.712
Maximum memory used (kb): 168556.
Average memory used (kb): N/A
Minor page faults: 32319
Major page faults: 48
Voluntary context switches: 155780