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 23:39:31
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 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 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 3.18 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 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.557- 13 2.54 15 2.54 20 3.22 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 3.23
13 0.000 0.000 0.500- 9 2.54 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 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.54 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 17 4.09 19 4.09
17 0.049 0.250 0.011- 3 3.18 5 3.18 12 3.23 9 3.24 2 3.38 8 3.38 7 3.46 1 3.46
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 3.22 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 0.556563560
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 0.011411640
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 0.55656356
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 0.01141164
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 3.92832905
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 0.08054548
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 270 (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) : 0.6050178E+03 (-0.5418032E+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 = -9038.73751850
-Hartree energ DENC = -2178.52699063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36969039
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00734468
eigenvalues EBANDS = -575.60265113
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.01781779 eV
energy without entropy = 605.02516247 energy(sigma->0) = 605.02149013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.7041250E+03 (-0.6936552E+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 = -9038.73751850
-Hartree energ DENC = -2178.52699063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36969039
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.73495001
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10713641 eV
energy without entropy = -99.10713641 energy(sigma->0) = -99.10713641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) :-0.4014485E+02 (-0.4008584E+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 = -9038.73751850
-Hartree energ DENC = -2178.52699063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36969039
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.87979671
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.25198311 eV
energy without entropy = -139.25198311 energy(sigma->0) = -139.25198311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) :-0.3519842E+00 (-0.3519626E+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 = -9038.73751850
-Hartree energ DENC = -2178.52699063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36969039
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.23178096
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60396735 eV
energy without entropy = -139.60396735 energy(sigma->0) = -139.60396735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8768
total energy-change (2. order) :-0.6035422E-02 (-0.6035367E-02)
number of electron 160.0000236 magnetization
augmentation part -16.1294651 magnetization
Broyden mixing:
rms(total) = 0.31193E+01 rms(broyden)= 0.31190E+01
rms(prec ) = 0.36174E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2178.52699063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36969039
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.23781638
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61000278 eV
energy without entropy = -139.61000278 energy(sigma->0) = -139.61000278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.1188659E+02 (-0.3266362E+01)
number of electron 160.0000222 magnetization
augmentation part -15.2611206 magnetization
Broyden mixing:
rms(total) = 0.15990E+01 rms(broyden)= 0.15988E+01
rms(prec ) = 0.16451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
1.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2116.24548217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.04671921
PAW double counting = 10940.53682352 -10831.24916142
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.93341122
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72340883 eV
energy without entropy = -127.72340883 energy(sigma->0) = -127.72340883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8640
total energy-change (2. order) :-0.3317134E-01 (-0.2660187E+00)
number of electron 160.0000216 magnetization
augmentation part -15.3004003 magnetization
Broyden mixing:
rms(total) = 0.87383E+00 rms(broyden)= 0.87371E+00
rms(prec ) = 0.89952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8336
1.2146 2.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2106.45448948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.64208459
PAW double counting = 13437.06284124 -13330.64884818
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.47927160
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75658018 eV
energy without entropy = -127.75658018 energy(sigma->0) = -127.75658018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.6707578E-01 (-0.8365197E-01)
number of electron 160.0000216 magnetization
augmentation part -15.4877375 magnetization
Broyden mixing:
rms(total) = 0.15357E+00 rms(broyden)= 0.15352E+00
rms(prec ) = 0.20886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
2.3756 1.0580 1.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2119.07250071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.73642554
PAW double counting = 16322.04574911 -16212.30550305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.34893009
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82365596 eV
energy without entropy = -127.82365596 energy(sigma->0) = -127.82365596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.5303147E-01 (-0.2981732E-01)
number of electron 160.0000216 magnetization
augmentation part -15.3719511 magnetization
Broyden mixing:
rms(total) = 0.48217E-01 rms(broyden)= 0.48192E-01
rms(prec ) = 0.58789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
2.2627 1.3703 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2114.11486737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.76037231
PAW double counting = 16169.39892385 -16060.69937568
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.23678085
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77062449 eV
energy without entropy = -127.77062449 energy(sigma->0) = -127.77062449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.4338219E-03 (-0.1849214E-02)
number of electron 160.0000216 magnetization
augmentation part -15.3992450 magnetization
Broyden mixing:
rms(total) = 0.21900E-01 rms(broyden)= 0.21894E-01
rms(prec ) = 0.27581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
2.6541 2.2773 1.0553 1.0553 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2116.46651713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83952919
PAW double counting = 16098.38094355 -15989.25722973
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.38888744
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77105831 eV
energy without entropy = -127.77105831 energy(sigma->0) = -127.77105831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.1979144E-02 (-0.2924367E-03)
number of electron 160.0000216 magnetization
augmentation part -15.3937560 magnetization
Broyden mixing:
rms(total) = 0.13162E-01 rms(broyden)= 0.13161E-01
rms(prec ) = 0.15315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
2.5647 2.3236 1.2476 1.0724 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2117.81826004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97283655
PAW double counting = 16116.93883237 -16007.50646321
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.48108637
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77303746 eV
energy without entropy = -127.77303746 energy(sigma->0) = -127.77303746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) : 0.6729124E-04 (-0.6636580E-04)
number of electron 160.0000216 magnetization
augmentation part -15.3870477 magnetization
Broyden mixing:
rms(total) = 0.35327E-02 rms(broyden)= 0.35314E-02
rms(prec ) = 0.38890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
2.6251 2.6251 1.4353 1.4353 0.9796 0.9796 0.8193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2117.46019103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96482442
PAW double counting = 16106.24081050 -15996.89999435
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73952296
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77297016 eV
energy without entropy = -127.77297016 energy(sigma->0) = -127.77297016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.4914316E-04 (-0.8436133E-05)
number of electron 160.0000216 magnetization
augmentation part -15.3884102 magnetization
Broyden mixing:
rms(total) = 0.28639E-02 rms(broyden)= 0.28639E-02
rms(prec ) = 0.34500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
2.8802 2.3042 1.8897 1.2529 1.2529 0.8875 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2117.57341111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96870102
PAW double counting = 16092.55640328 -15983.21581085
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.63000489
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77301931 eV
energy without entropy = -127.77301931 energy(sigma->0) = -127.77301931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7360
total energy-change (2. order) : 0.2038854E-05 (-0.5290253E-05)
number of electron 160.0000216 magnetization
augmentation part -15.3869311 magnetization
Broyden mixing:
rms(total) = 0.66342E-03 rms(broyden)= 0.66314E-03
rms(prec ) = 0.79724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
3.0498 2.5710 1.6856 1.6856 1.2543 1.2543 0.9003 0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2117.48933307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97027107
PAW double counting = 16098.76372415 -15989.44720972
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.69157294
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77301727 eV
energy without entropy = -127.77301727 energy(sigma->0) = -127.77301727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.1850531E-06 (-0.4964532E-06)
number of electron 160.0000216 magnetization
augmentation part -15.3869311 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.73751850
-Hartree energ DENC = -2117.51859694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97123288
PAW double counting = 16097.46183625 -15988.14359065
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.66500224
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77301745 eV
energy without entropy = -127.77301745 energy(sigma->0) = -127.77301745
--------------------------------------------------------------------------------------------------------
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 -86.4223 2 -86.4137 3 -86.4102 4 -86.4219 5 -86.4102
6 -86.4219 7 -86.4223 8 -86.4137 9 -86.4552 10 -86.4324
11 -86.4290 12 -86.4321 13 -80.3220 14 -80.3284 15 -80.3220
16 -80.3284 17 -35.0508 18 -35.0193 19 -35.0155 20 -35.0142
E-fermi : 3.9389 XC(G=0): -9.4175 alpha+bet :-11.1188
Fermi energy: 3.9389091302
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3153 2.00000
2 -45.3151 2.00000
3 -45.3102 2.00000
4 -45.3100 2.00000
5 -23.3724 2.00000
6 -23.3694 2.00000
7 -23.3652 2.00000
8 -23.3647 2.00000
9 -23.3558 2.00000
10 -23.3556 2.00000
11 -23.3534 2.00000
12 -23.3515 2.00000
13 -23.3489 2.00000
14 -23.3480 2.00000
15 -23.3394 2.00000
16 -23.3387 2.00000
17 -22.8396 2.00000
18 -22.8144 2.00000
19 -22.8068 2.00000
20 -22.8049 2.00000
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44 -6.8901 2.00000
45 -0.0639 2.00000
46 -0.0589 2.00000
47 0.1158 2.00000
48 0.1201 2.00000
49 0.5429 2.00000
50 0.5546 2.00000
51 0.5939 2.00000
52 0.5995 2.00000
53 0.9080 2.00000
54 0.9280 2.00000
55 1.1416 2.00000
56 1.1448 2.00000
57 1.1789 2.00000
58 1.1924 2.00000
59 1.2572 2.00000
60 1.2659 2.00000
61 1.4525 2.00000
62 1.4581 2.00000
63 1.5011 2.00000
64 1.5050 2.00000
65 1.8467 2.00000
66 1.8545 2.00000
67 2.1750 2.00000
68 2.1905 2.00000
69 2.6085 2.00000
70 2.6210 2.00000
71 2.6935 2.00000
72 2.6971 2.00000
73 2.7937 2.00000
74 2.7995 2.00000
75 2.9745 2.00000
76 2.9828 2.00000
77 3.0722 2.00000
78 3.0746 2.00000
79 3.4201 2.00000
80 3.4247 2.00000
81 5.4735 0.00000
82 5.4761 0.00000
83 6.1068 0.00000
84 6.1141 0.00000
85 6.1724 0.00000
86 6.1763 0.00000
87 6.3419 0.00000
88 6.3519 0.00000
89 6.4217 0.00000
90 6.4317 0.00000
91 6.5828 0.00000
92 6.5878 0.00000
93 7.7179 0.00000
94 7.7223 0.00000
95 7.9923 0.00000
96 7.9937 0.00000
97 8.2251 0.00000
98 8.2370 0.00000
99 8.5161 0.00000
100 8.5202 0.00000
101 8.7493 0.00000
102 8.7579 0.00000
103 8.8515 0.00000
104 8.8538 0.00000
105 9.0734 0.00000
106 9.0821 0.00000
107 9.3429 0.00000
108 9.3510 0.00000
109 9.4606 0.00000
110 9.4708 0.00000
111 9.5622 0.00000
112 9.5652 0.00000
113 9.8581 0.00000
114 9.8624 0.00000
115 10.0549 0.00000
116 10.0567 0.00000
117 10.2093 0.00000
118 10.2303 0.00000
119 10.3972 0.00000
120 10.4016 0.00000
121 11.1277 0.00000
122 11.1675 0.00000
123 11.4374 0.00000
124 11.4621 0.00000
125 11.7520 0.00000
126 11.7749 0.00000
127 11.8993 0.00000
128 11.9282 0.00000
k-point 20 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3152 2.00000
2 -45.3150 2.00000
3 -45.3101 2.00000
4 -45.3099 2.00000
5 -23.3670 2.00000
6 -23.3659 2.00000
7 -23.3634 2.00000
8 -23.3634 2.00000
9 -23.3612 2.00000
10 -23.3612 2.00000
11 -23.3576 2.00000
12 -23.3558 2.00000
13 -23.3433 2.00000
14 -23.3430 2.00000
15 -23.3415 2.00000
16 -23.3411 2.00000
17 -22.8384 2.00000
18 -22.8111 2.00000
19 -22.8075 2.00000
20 -22.8067 2.00000
21 -8.8686 2.00000
22 -8.8659 2.00000
23 -8.6796 2.00000
24 -8.6761 2.00000
25 -8.4252 2.00000
26 -8.4165 2.00000
27 -8.2502 2.00000
28 -8.2418 2.00000
29 -8.0567 2.00000
30 -8.0535 2.00000
31 -8.0361 2.00000
32 -8.0347 2.00000
33 -7.5673 2.00000
34 -7.5661 2.00000
35 -7.4653 2.00000
36 -7.4596 2.00000
37 -7.2589 2.00000
38 -7.2574 2.00000
39 -7.1485 2.00000
40 -7.1392 2.00000
41 -6.9311 2.00000
42 -6.9122 2.00000
43 -6.9070 2.00000
44 -6.9045 2.00000
45 -0.1439 2.00000
46 -0.1393 2.00000
47 0.0010 2.00000
48 0.0038 2.00000
49 0.3739 2.00000
50 0.3807 2.00000
51 0.5346 2.00000
52 0.5436 2.00000
53 0.9640 2.00000
54 0.9839 2.00000
55 1.0169 2.00000
56 1.0229 2.00000
57 1.2816 2.00000
58 1.2887 2.00000
59 1.4083 2.00000
60 1.4153 2.00000
61 1.6612 2.00000
62 1.6629 2.00000
63 1.8177 2.00000
64 1.8198 2.00000
65 1.9308 2.00000
66 1.9344 2.00000
67 2.2133 2.00000
68 2.2180 2.00000
69 2.3142 2.00000
70 2.3225 2.00000
71 2.5059 2.00000
72 2.5191 2.00000
73 2.8227 2.00000
74 2.8302 2.00000
75 2.8569 2.00000
76 2.8640 2.00000
77 2.9711 2.00000
78 2.9830 2.00000
79 3.4533 2.00000
80 3.4570 2.00000
81 5.3314 0.00000
82 5.3342 0.00000
83 6.1122 0.00000
84 6.1161 0.00000
85 6.1272 0.00000
86 6.1351 0.00000
87 6.2663 0.00000
88 6.2741 0.00000
89 6.6766 0.00000
90 6.6796 0.00000
91 6.7560 0.00000
92 6.7580 0.00000
93 7.5978 0.00000
94 7.6010 0.00000
95 7.7958 0.00000
96 7.7996 0.00000
97 8.4481 0.00000
98 8.4548 0.00000
99 8.5816 0.00000
100 8.5937 0.00000
101 8.7999 0.00000
102 8.8097 0.00000
103 9.0095 0.00000
104 9.0227 0.00000
105 9.1769 0.00000
106 9.1824 0.00000
107 9.3107 0.00000
108 9.3186 0.00000
109 9.3487 0.00000
110 9.3579 0.00000
111 9.8075 0.00000
112 9.8158 0.00000
113 10.0122 0.00000
114 10.0218 0.00000
115 10.1310 0.00000
116 10.1521 0.00000
117 10.3563 0.00000
118 10.3839 0.00000
119 10.4688 0.00000
120 10.4957 0.00000
121 11.3939 0.00000
122 11.3967 0.00000
123 11.4483 0.00000
124 11.4746 0.00000
125 11.4852 0.00000
126 11.4918 0.00000
127 11.7751 0.00000
128 11.8011 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
39.530 45.397 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.397 52.138 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.262 -0.000 -0.000 11.200 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.205 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.205
-0.002 -0.003 11.200 -0.001 -0.000 15.202 -0.001 -0.000
-0.002 -0.003 -0.001 11.205 0.005 -0.001 15.208 0.006
0.002 0.003 -0.000 0.005 11.205 -0.000 0.006 15.209
total augmentation occupancy for first ion, spin component: 1
9.158 -4.925 -0.154 -0.250 0.129 0.055 0.100 -0.047
-4.925 3.027 0.137 0.217 -0.115 -0.045 -0.079 0.039
-0.154 0.137 3.793 -0.001 -0.030 -1.054 0.010 0.012
-0.250 0.217 -0.001 4.339 0.552 0.009 -1.353 -0.303
0.129 -0.115 -0.030 0.552 4.357 0.012 -0.303 -1.364
0.055 -0.045 -1.054 0.009 0.012 0.314 -0.004 -0.006
0.100 -0.079 0.010 -1.353 -0.303 -0.004 0.450 0.137
-0.047 0.039 0.012 -0.303 -1.364 -0.006 0.137 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 -3050.39109 -2945.76864 -3042.60344 0.00000 0.00000 -2.73342
Hartree 687.19411 742.80893 687.51053 -0.00000 -0.00000 -1.41400
E(xc) -591.87801 -591.69442 -591.85498 0.00000 0.00000 -0.00728
Local -511.72927 -672.27716 -519.51229 0.00000 0.00000 4.15639
n-local 708.33366 709.88182 709.45583 -0.13135 -0.05432 -0.00483
augment -226.21207 -226.22568 -226.49939 -0.00000 -0.00000 -0.00008
Kinetic 2417.54631 2416.35834 2415.83086 0.08810 -0.05497 -0.00317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8732286 -1.6536745 -2.4097561 0.0000000 0.0000000 -0.0063811
in kB -5.9087294 -5.2161892 -7.6010991 0.0000000 0.0000000 -0.0201279
external PRESSURE = -6.2420059 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
-----------------------------------------------------------------------------------------------
0.126E+02 -.121E+02 -.188E+02 -.129E+02 0.123E+02 0.189E+02 0.247E+00 -.275E+00 -.110E+00 0.848E-04 -.261E-03 -.220E-03
-.128E+02 0.121E+02 -.186E+02 0.130E+02 -.123E+02 0.187E+02 -.245E+00 0.280E+00 -.116E+00 -.199E-03 0.264E-03 -.996E-04
-.120E+02 -.120E+02 0.195E+02 0.122E+02 0.122E+02 -.196E+02 -.258E+00 -.296E+00 0.886E-01 -.957E-04 -.267E-03 0.202E-03
0.121E+02 0.123E+02 0.186E+02 -.124E+02 -.125E+02 -.187E+02 0.261E+00 0.273E+00 0.115E+00 0.211E-03 0.262E-03 0.103E-03
-.120E+02 0.120E+02 0.195E+02 0.122E+02 -.122E+02 -.196E+02 -.258E+00 0.296E+00 0.886E-01 -.957E-04 0.267E-03 0.202E-03
0.121E+02 -.123E+02 0.186E+02 -.124E+02 0.125E+02 -.187E+02 0.261E+00 -.273E+00 0.115E+00 0.211E-03 -.262E-03 0.103E-03
0.126E+02 0.121E+02 -.188E+02 -.129E+02 -.123E+02 0.189E+02 0.247E+00 0.275E+00 -.110E+00 0.848E-04 0.261E-03 -.220E-03
-.128E+02 -.121E+02 -.186E+02 0.130E+02 0.123E+02 0.187E+02 -.245E+00 -.280E+00 -.116E+00 -.199E-03 -.264E-03 -.996E-04
-.131E+02 0.576E-12 -.314E+02 0.132E+02 0.104E-13 0.315E+02 -.288E-01 0.000E+00 0.892E-01 0.682E-04 -.950E-13 -.697E-04
0.125E+02 -.188E-12 -.299E+02 -.126E+02 0.288E-14 0.301E+02 0.479E-01 0.000E+00 -.264E+00 -.614E-04 0.445E-13 -.116E-03
0.125E+02 0.164E-12 0.299E+02 -.126E+02 0.506E-14 -.301E+02 0.582E-01 0.000E+00 0.222E+00 -.676E-04 0.526E-13 0.156E-03
-.125E+02 0.829E-12 0.306E+02 0.126E+02 -.266E-14 -.308E+02 -.637E-01 0.000E+00 0.238E+00 0.669E-04 -.814E-13 0.848E-04
-.367E-01 0.181E+01 -.291E+01 0.343E-01 -.181E+01 0.286E+01 -.108E-03 -.417E-01 0.314E-01 0.137E-05 -.430E-04 0.337E-04
0.887E-02 -.152E+00 0.678E+00 0.705E-02 0.147E+00 -.638E+00 -.425E-02 0.309E-02 -.969E-02 0.106E-05 0.146E-04 -.257E-04
-.367E-01 -.181E+01 -.291E+01 0.343E-01 0.181E+01 0.286E+01 -.108E-03 0.417E-01 0.314E-01 0.137E-05 0.430E-04 0.337E-04
0.887E-02 0.152E+00 0.678E+00 0.705E-02 -.147E+00 -.638E+00 -.425E-02 -.309E-02 -.969E-02 0.106E-05 -.146E-04 -.257E-04
0.319E+02 0.172E-12 0.182E+02 -.315E+02 -.920E-14 -.180E+02 -.406E+00 0.000E+00 -.241E+00 -.662E-04 -.117E-12 -.215E-03
-.316E+02 0.359E-12 0.128E+02 0.312E+02 0.463E-14 -.127E+02 0.383E+00 0.000E+00 -.710E-01 0.417E-04 0.116E-12 -.168E-03
-.316E+02 0.129E-11 -.127E+02 0.312E+02 0.227E-13 0.126E+02 0.384E+00 0.000E+00 0.734E-01 0.680E-04 0.991E-13 0.149E-03
0.320E+02 0.127E-11 -.144E+02 -.316E+02 -.324E-13 0.143E+02 -.389E+00 0.000E+00 0.100E+00 -.626E-04 -.127E-12 0.219E-03
-----------------------------------------------------------------------------------------------
0.146E-01 0.870E-11 -.145E+00 0.107E-13 0.439E-13 0.355E-13 -.145E-01 0.260E-17 0.143E+00 -.491E-05 0.112E-12 0.261E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.006343 -0.053973 -0.021727
2.07020 4.67217 2.03869 0.001810 0.049583 -0.032722
5.65357 0.34851 1.49040 -0.044828 -0.056096 -0.019040
5.09654 9.69285 5.01949 0.031693 0.050714 0.011265
5.65357 4.67217 1.49040 -0.044828 0.056096 -0.019040
5.09654 5.36919 5.01949 0.031693 -0.050714 0.011265
1.51317 9.69285 5.56779 0.006343 0.053973 -0.021727
2.07020 0.34851 2.03869 0.001810 -0.049583 -0.032722
7.11856 2.51034 3.92833 0.032666 0.000000 0.178990
3.63155 7.53102 0.45924 -0.012999 0.000000 -0.021178
0.04818 7.53102 3.06986 -0.008106 0.000000 0.001374
3.53519 2.51034 6.59895 0.004679 0.000000 0.000910
0.00000 0.00000 3.52909 -0.002483 -0.036243 -0.019873
3.58337 0.00000 0.00000 0.011668 -0.002133 0.030823
0.00000 5.02068 3.52909 -0.002483 0.036243 -0.019873
3.58337 5.02068 0.00000 0.011668 0.002133 0.030823
0.35256 2.51034 0.08055 0.006446 0.000000 -0.059643
3.23081 7.53102 3.60964 -0.017704 0.000000 -0.021243
6.81418 7.53102 6.97764 -0.019955 0.000000 0.019599
3.93593 2.51034 3.44855 0.006567 0.000000 0.003738
-----------------------------------------------------------------------------------
total drift: 0.000074 0.000000 -0.001707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7730174533 eV
energy without entropy= -127.7730174533 energy(sigma->0) = -127.77301745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.19087237 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.71217377 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.21726863 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.56533335 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89096296 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91513205 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94259926 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.96152172 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95055006 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95008795 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94996672 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95039647 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95028987 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94999129 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95008063 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94984429 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94988033 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -639.93313054 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.20100557 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.68670543 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.05259960 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33658981 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37948915 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.38700770 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39205998 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39308110 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39349717 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39344594 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39356898 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39366318 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39363797 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39368810 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39364385 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.39369564 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -651.21034385 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.71511924 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.49349364 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.75117563 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.06842514 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11052054 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12218099 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12087695 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12094952 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12426216 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12363396 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12205497 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12222633 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12342790 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12376161 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12373693 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12373900 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 = -11.85451279
---------------------------------------------------
free energy TOTEN = -11.85451279 eV
energy without entropy = -11.85451279
----------------------------------------- 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 = -13.42968813
---------------------------------------------------
free energy TOTEN = -13.42968813 eV
energy without entropy = -13.42968813
----------------------------------------- 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 = -13.48541983
---------------------------------------------------
free energy TOTEN = -13.48541983 eV
energy without entropy = -13.48541983
----------------------------------------- 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 = -13.49264344
---------------------------------------------------
free energy TOTEN = -13.49264344 eV
energy without entropy = -13.49264344
----------------------------------------- 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 = -13.49372274
---------------------------------------------------
free energy TOTEN = -13.49372274 eV
energy without entropy = -13.49372274
----------------------------------------- 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 = -13.49388139
---------------------------------------------------
free energy TOTEN = -13.49388139 eV
energy without entropy = -13.49388139
----------------------------------------- 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 = -13.49391061
---------------------------------------------------
free energy TOTEN = -13.49391061 eV
energy without entropy = -13.49391061
----------------------------------------- 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 = -13.49391637
---------------------------------------------------
free energy TOTEN = -13.49391637 eV
energy without entropy = -13.49391637
----------------------------------------- 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 = -13.49391810
---------------------------------------------------
free energy TOTEN = -13.49391810 eV
energy without entropy = -13.49391810
----------------------------------------- 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 = -13.49391853
---------------------------------------------------
free energy TOTEN = -13.49391853 eV
energy without entropy = -13.49391853
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.988 -0.136 -0.015
dielectric tensor component 1 : 10.614 -0.049 -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 = -11.90253641
---------------------------------------------------
free energy TOTEN = -11.90253641 eV
energy without entropy = -11.90253641
----------------------------------------- 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 = -13.21323337
---------------------------------------------------
free energy TOTEN = -13.21323337 eV
energy without entropy = -13.21323337
----------------------------------------- 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 = -13.25973684
---------------------------------------------------
free energy TOTEN = -13.25973684 eV
energy without entropy = -13.25973684
----------------------------------------- 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 = -13.26644146
---------------------------------------------------
free energy TOTEN = -13.26644146 eV
energy without entropy = -13.26644146
----------------------------------------- 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 = -13.26737302
---------------------------------------------------
free energy TOTEN = -13.26737302 eV
energy without entropy = -13.26737302
----------------------------------------- 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 = -13.26753282
---------------------------------------------------
free energy TOTEN = -13.26753282 eV
energy without entropy = -13.26753282
----------------------------------------- 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 = -13.26756454
---------------------------------------------------
free energy TOTEN = -13.26756454 eV
energy without entropy = -13.26756454
----------------------------------------- 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 = -13.26757199
---------------------------------------------------
free energy TOTEN = -13.26757199 eV
energy without entropy = -13.26757199
----------------------------------------- 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 = -13.26757416
---------------------------------------------------
free energy TOTEN = -13.26757416 eV
energy without entropy = -13.26757416
----------------------------------------- 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 = -13.26757478
---------------------------------------------------
free energy TOTEN = -13.26757478 eV
energy without entropy = -13.26757478
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.136 26.535 -0.113
dielectric tensor component 2 : -0.049 10.453 -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 = -11.46485719
---------------------------------------------------
free energy TOTEN = -11.46485719 eV
energy without entropy = -11.46485719
----------------------------------------- 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 = -12.98556002
---------------------------------------------------
free energy TOTEN = -12.98556002 eV
energy without entropy = -12.98556002
----------------------------------------- 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 = -13.03773566
---------------------------------------------------
free energy TOTEN = -13.03773566 eV
energy without entropy = -13.03773566
----------------------------------------- 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 = -13.04432602
---------------------------------------------------
free energy TOTEN = -13.04432602 eV
energy without entropy = -13.04432602
----------------------------------------- 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 = -13.04530498
---------------------------------------------------
free energy TOTEN = -13.04530498 eV
energy without entropy = -13.04530498
----------------------------------------- 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 = -13.04545854
---------------------------------------------------
free energy TOTEN = -13.04545854 eV
energy without entropy = -13.04545854
----------------------------------------- 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 = -13.04548735
---------------------------------------------------
free energy TOTEN = -13.04548735 eV
energy without entropy = -13.04548735
----------------------------------------- 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 = -13.04549399
---------------------------------------------------
free energy TOTEN = -13.04549399 eV
energy without entropy = -13.04549399
----------------------------------------- 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 = -13.04549567
---------------------------------------------------
free energy TOTEN = -13.04549567 eV
energy without entropy = -13.04549567
----------------------------------------- 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 = -13.04549616
---------------------------------------------------
free energy TOTEN = -13.04549616 eV
energy without entropy = -13.04549616
----------------------------------------- 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 = -13.04549630
---------------------------------------------------
free energy TOTEN = -13.04549630 eV
energy without entropy = -13.04549630
----------------------------------------- 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 = -13.04549634
---------------------------------------------------
free energy TOTEN = -13.04549634 eV
energy without entropy = -13.04549634
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.015 -0.113 26.091
dielectric tensor component 3 : -0.005 -0.040 10.295
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.614485 0.000000 -0.005182
0.000000 10.453200 0.000000
-0.005182 0.000000 10.294989
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.85451279
---------------------------------------------------
free energy TOTEN = -11.85451279 eV
energy without entropy = -11.85451279
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60271E+00 rms(broyden)= 0.60240E+00
rms(prec ) = 0.78978E+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 = -13.42968813
---------------------------------------------------
free energy TOTEN = -13.42968813 eV
energy without entropy = -13.42968813
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30143E+00 rms(broyden)= 0.30140E+00
rms(prec ) = 0.37807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7803
1.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34546872
-V(xc)+E(xc) XCENC = 0.24839743
PAW double counting = 1.41270220 -1.41322391
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.46051067
---------------------------------------------------
free energy TOTEN = -12.55810366 eV
energy without entropy = -12.55810366
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10338E+00 rms(broyden)= 0.10332E+00
rms(prec ) = 0.12177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0133
1.5950 2.4315
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07663295
-V(xc)+E(xc) XCENC = 0.91891936
PAW double counting = 4.64572885 -4.64346978
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.03524545
---------------------------------------------------
free energy TOTEN = -12.19069997 eV
energy without entropy = -12.19069997
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22905E-01 rms(broyden)= 0.22858E-01
rms(prec ) = 0.27337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
0.9996 1.7282 2.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23695624
-V(xc)+E(xc) XCENC = 1.28927789
PAW double counting = 5.74550386 -5.73981812
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13634872
---------------------------------------------------
free energy TOTEN = -12.07834133 eV
energy without entropy = -12.07834133
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13059E-01 rms(broyden)= 0.13011E-01
rms(prec ) = 0.14893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7371
2.6933 0.9947 1.8186 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27107065
-V(xc)+E(xc) XCENC = 1.33849662
PAW double counting = 5.58834456 -5.58268478
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13899278
---------------------------------------------------
free energy TOTEN = -12.06590704 eV
energy without entropy = -12.06590704
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60088E-02 rms(broyden)= 0.59836E-02
rms(prec ) = 0.62862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7440
2.6522 2.5012 1.5004 1.1995 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29998075
-V(xc)+E(xc) XCENC = 1.39644236
PAW double counting = 5.48280196 -5.47700296
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15098849
---------------------------------------------------
free energy TOTEN = -12.04872788 eV
energy without entropy = -12.04872788
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13544E-02 rms(broyden)= 0.13269E-02
rms(prec ) = 0.15155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
2.9744 2.3656 1.5847 1.5847 1.0275 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30316543
-V(xc)+E(xc) XCENC = 1.40275817
PAW double counting = 5.35874121 -5.35308103
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15295769
---------------------------------------------------
free energy TOTEN = -12.04770477 eV
energy without entropy = -12.04770477
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55870E-03 rms(broyden)= 0.54567E-03
rms(prec ) = 0.61217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
3.2173 2.6102 1.7761 1.2950 1.2950 0.9410 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550490
-V(xc)+E(xc) XCENC = 1.40716086
PAW double counting = 5.34788394 -5.34224033
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15362231
---------------------------------------------------
free energy TOTEN = -12.04632275 eV
energy without entropy = -12.04632275
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52011E-03 rms(broyden)= 0.51716E-03
rms(prec ) = 0.54684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
3.1772 2.6266 2.1661 1.4807 1.4807 1.0231 0.9690 0.7092
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30599248
-V(xc)+E(xc) XCENC = 1.40775067
PAW double counting = 5.33741083 -5.33178644
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15357856
---------------------------------------------------
free energy TOTEN = -12.04619598 eV
energy without entropy = -12.04619598
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14962E-03 rms(broyden)= 0.14746E-03
rms(prec ) = 0.15936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
3.5230 2.6922 2.5523 1.7261 1.3261 1.3261 0.9979 0.8843 0.6935
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578018
-V(xc)+E(xc) XCENC = 1.40758869
PAW double counting = 5.34563681 -5.34000947
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15378586
---------------------------------------------------
free energy TOTEN = -12.04635001 eV
energy without entropy = -12.04635001
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.77153E-04 rms(broyden)= 0.76407E-04
rms(prec ) = 0.78176E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
3.3547 2.7294 2.6280 1.6813 1.5232 1.3447 1.0353 0.9023 0.9023 0.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30572236
-V(xc)+E(xc) XCENC = 1.40767702
PAW double counting = 5.34819371 -5.34256575
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15405289
---------------------------------------------------
free energy TOTEN = -12.04647027 eV
energy without entropy = -12.04647027
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28090E-04 rms(broyden)= 0.27711E-04
rms(prec ) = 0.30267E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
3.5425 2.8423 2.4939 1.9192 1.6356 1.3642 1.1884 0.9676 0.9676 0.7677
0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30570244
-V(xc)+E(xc) XCENC = 1.40760093
PAW double counting = 5.34962267 -5.34399427
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15406800
---------------------------------------------------
free energy TOTEN = -12.04654112 eV
energy without entropy = -12.04654112
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20987E-04 rms(broyden)= 0.20901E-04
rms(prec ) = 0.21363E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
3.8827 2.8969 2.5991 2.0745 1.6433 1.3724 1.1815 1.0446 1.0446 0.8740
0.7126 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568695
-V(xc)+E(xc) XCENC = 1.40759961
PAW double counting = 5.34982025 -5.34419232
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15387108
---------------------------------------------------
free energy TOTEN = -12.04633049 eV
energy without entropy = -12.04633049
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.77703E-05 rms(broyden)= 0.77227E-05
rms(prec ) = 0.82426E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
3.6484 2.9568 2.6556 2.2388 1.8008 1.4186 1.3280 1.1270 0.9963 0.9368
0.8189 0.6971 0.5495
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568603
-V(xc)+E(xc) XCENC = 1.40760624
PAW double counting = 5.35033918 -5.34471131
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15394176
---------------------------------------------------
free energy TOTEN = -12.04639369 eV
energy without entropy = -12.04639369
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42777E-05 rms(broyden)= 0.42671E-05
rms(prec ) = 0.45703E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
3.6972 3.0357 2.6915 2.4748 1.9249 1.5889 1.4060 1.2081 1.0120 1.0120
0.8949 0.7346 0.6511 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568428
-V(xc)+E(xc) XCENC = 1.40759799
PAW double counting = 5.35026899 -5.34464116
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15390504
---------------------------------------------------
free energy TOTEN = -12.04636350 eV
energy without entropy = -12.04636350
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29908E-05 rms(broyden)= 0.29802E-05
rms(prec ) = 0.31296E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6022
3.9759 3.0862 2.7873 2.4604 1.8742 1.7081 1.3534 1.3534 1.0502 0.9412
0.8752 0.7508 0.7508 0.6319 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568329
-V(xc)+E(xc) XCENC = 1.40759815
PAW double counting = 5.35030876 -5.34468101
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15399643
---------------------------------------------------
free energy TOTEN = -12.04645383 eV
energy without entropy = -12.04645383
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12014E-05 rms(broyden)= 0.11761E-05
rms(prec ) = 0.12320E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
4.0115 3.0662 2.6973 2.5461 1.8898 1.7516 1.3667 1.3667 1.0355 1.0355
0.8357 0.8083 0.8083 0.6865 0.5452 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568306
-V(xc)+E(xc) XCENC = 1.40759934
PAW double counting = 5.35033582 -5.34470810
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15397773
---------------------------------------------------
free energy TOTEN = -12.04643372 eV
energy without entropy = -12.04643372
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21309E-05 rms(broyden)= 0.21257E-05
rms(prec ) = 0.21913E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
4.0787 3.0718 2.6921 2.5554 1.8650 1.7760 1.3679 1.3679 1.0336 1.0336
0.8306 0.7941 0.7941 0.6849 0.5581 0.4327 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568281
-V(xc)+E(xc) XCENC = 1.40759910
PAW double counting = 5.35032063 -5.34469293
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15395411
---------------------------------------------------
free energy TOTEN = -12.04641012 eV
energy without entropy = -12.04641012
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10378E-05 rms(broyden)= 0.10349E-05
rms(prec ) = 0.10933E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
4.1409 3.0783 2.6549 2.6076 1.8747 1.8054 1.3804 1.3804 1.0415 1.0415
0.8252 0.8128 0.8128 0.6753 0.5393 0.5393 0.4308 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568278
-V(xc)+E(xc) XCENC = 1.40759922
PAW double counting = 5.35032312 -5.34469541
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15382550
---------------------------------------------------
free energy TOTEN = -12.04628135 eV
energy without entropy = -12.04628135
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19075E-05 rms(broyden)= 0.19055E-05
rms(prec ) = 0.19500E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
4.1247 3.0818 2.6425 2.6425 1.9081 1.7809 1.3838 1.3838 1.0485 1.0485
0.8549 0.8549 0.8262 0.6889 0.5651 0.4364 0.3773 0.3773 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568278
-V(xc)+E(xc) XCENC = 1.40759934
PAW double counting = 5.35032116 -5.34469346
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15394252
---------------------------------------------------
free energy TOTEN = -12.04639827 eV
energy without entropy = -12.04639827
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10146E-05 rms(broyden)= 0.10117E-05
rms(prec ) = 0.10592E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
4.1287 3.0884 2.6524 2.6524 1.9417 1.7703 1.3875 1.3875 1.0571 1.0571
0.8535 0.8535 0.8278 0.6897 0.5592 0.4225 0.3761 0.3761 0.1137 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568279
-V(xc)+E(xc) XCENC = 1.40759928
PAW double counting = 5.35031622 -5.34468853
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15406604
---------------------------------------------------
free energy TOTEN = -12.04652186 eV
energy without entropy = -12.04652186
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16727E-05 rms(broyden)= 0.16717E-05
rms(prec ) = 0.17186E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
4.1205 3.0925 2.6517 2.6517 1.9559 1.7604 1.3893 1.3893 1.0592 1.0592
0.8577 0.8577 0.8298 0.6919 0.5626 0.3932 0.3932 0.4070 0.0895 0.1316
0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568280
-V(xc)+E(xc) XCENC = 1.40759927
PAW double counting = 5.35031497 -5.34468727
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15404476
---------------------------------------------------
free energy TOTEN = -12.04650058 eV
energy without entropy = -12.04650058
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10890E-05 rms(broyden)= 0.10875E-05
rms(prec ) = 0.11383E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
4.1134 3.0923 2.6523 2.6523 1.9567 1.7589 1.3896 1.3896 1.0596 1.0596
0.8610 0.8610 0.8297 0.6918 0.5615 0.4183 0.4183 0.3990 0.0669 0.2935
0.1291 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568281
-V(xc)+E(xc) XCENC = 1.40759925
PAW double counting = 5.35031475 -5.34468707
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15377200
---------------------------------------------------
free energy TOTEN = -12.04622788 eV
energy without entropy = -12.04622788
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16889E-05 rms(broyden)= 0.16868E-05
rms(prec ) = 0.17445E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
4.0992 3.0895 2.6505 2.6505 1.9563 1.7597 1.3930 1.3930 1.0616 1.0616
0.8812 0.8812 0.8269 0.6917 0.5651 0.1856 0.4033 0.4033 0.4039 0.1079
0.1079 0.1132 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568281
-V(xc)+E(xc) XCENC = 1.40759922
PAW double counting = 5.35031403 -5.34468634
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15390081
---------------------------------------------------
free energy TOTEN = -12.04635671 eV
energy without entropy = -12.04635671
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12228E-05 rms(broyden)= 0.12210E-05
rms(prec ) = 0.12591E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
4.1201 3.0998 2.6547 2.6547 2.1050 1.7392 1.3946 1.3946 1.0551 1.0551
0.8588 0.8588 0.8347 0.6902 0.3156 0.3721 0.3721 0.5159 0.4454 0.4454
0.0712 0.0712 0.1242 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568281
-V(xc)+E(xc) XCENC = 1.40759920
PAW double counting = 5.35031330 -5.34468562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15399636
---------------------------------------------------
free energy TOTEN = -12.04645229 eV
energy without entropy = -12.04645229
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16798E-05 rms(broyden)= 0.16786E-05
rms(prec ) = 0.17258E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
4.1513 3.1009 2.6802 2.6388 2.1402 1.7381 1.3974 1.3974 1.0576 1.0576
0.8656 0.8656 0.8155 0.6821 0.3897 0.5104 0.3635 0.3635 0.4087 0.4087
0.3287 0.0701 0.0701 0.1219 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568283
-V(xc)+E(xc) XCENC = 1.40759928
PAW double counting = 5.35031382 -5.34468612
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15383450
---------------------------------------------------
free energy TOTEN = -12.04629036 eV
energy without entropy = -12.04629036
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12066E-05 rms(broyden)= 0.12055E-05
rms(prec ) = 0.12481E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
4.1617 3.1043 2.7426 2.6055 2.1947 1.7455 1.4047 1.4047 1.0874 1.0297
0.8536 0.8536 0.8168 0.4774 0.6816 0.3674 0.3674 0.5103 0.4115 0.3869
0.3869 0.0696 0.0696 0.1225 0.2144 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568285
-V(xc)+E(xc) XCENC = 1.40759937
PAW double counting = 5.35031510 -5.34468740
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15393263
---------------------------------------------------
free energy TOTEN = -12.04638841 eV
energy without entropy = -12.04638841
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16725E-05 rms(broyden)= 0.16714E-05
rms(prec ) = 0.17025E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
4.1773 3.1079 2.7701 2.6065 2.2301 1.7436 1.4092 1.4092 1.0936 1.0277
0.5399 0.8694 0.8694 0.8070 0.6780 0.3815 0.3815 0.4844 0.4621 0.4621
0.3684 0.3684 0.2207 0.0695 0.0695 0.1224 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568287
-V(xc)+E(xc) XCENC = 1.40759944
PAW double counting = 5.35031460 -5.34468691
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15410193
---------------------------------------------------
free energy TOTEN = -12.04655767 eV
energy without entropy = -12.04655767
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12285E-05 rms(broyden)= 0.12272E-05
rms(prec ) = 0.12515E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
4.2031 3.1200 2.7781 2.5877 2.2243 1.7403 1.4062 1.4062 1.0847 1.0210
0.8342 0.8342 0.8248 0.5808 0.6787 0.5577 0.5577 0.3962 0.3962 0.4541
0.4541 0.4198 0.2460 0.2460 0.0696 0.0696 0.1210 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568293
-V(xc)+E(xc) XCENC = 1.40759951
PAW double counting = 5.35031326 -5.34468556
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15400914
---------------------------------------------------
free energy TOTEN = -12.04646487 eV
energy without entropy = -12.04646487
----------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17448E-05 rms(broyden)= 0.17441E-05
rms(prec ) = 0.17901E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
4.1778 3.1088 2.7722 2.5911 2.2277 1.7342 1.4023 1.4023 1.0765 1.0115
0.6088 0.8392 0.8062 0.8062 0.6866 0.6061 0.6061 0.5270 0.5270 0.4056
0.4056 0.3786 0.3786 0.1835 0.1835 0.0697 0.0697 0.1218 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568296
-V(xc)+E(xc) XCENC = 1.40759956
PAW double counting = 5.35031396 -5.34468628
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15379176
---------------------------------------------------
free energy TOTEN = -12.04624748 eV
energy without entropy = -12.04624748
----------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12723E-05 rms(broyden)= 0.12714E-05
rms(prec ) = 0.12919E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0188
4.1689 3.1047 2.7895 2.5621 2.2245 1.7599 1.4151 1.4151 1.0907 1.0113
0.6415 0.8572 0.8572 0.8223 0.7633 0.7633 0.6901 0.5450 0.4090 0.4090
0.4276 0.4276 0.3883 0.2837 0.1896 0.1896 0.0697 0.0697 0.1217 0.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568300
-V(xc)+E(xc) XCENC = 1.40759959
PAW double counting = 5.35031348 -5.34468579
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15391294
---------------------------------------------------
free energy TOTEN = -12.04636866 eV
energy without entropy = -12.04636866
----------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16865E-05 rms(broyden)= 0.16859E-05
rms(prec ) = 0.17086E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
4.0793 3.0998 2.7301 2.6025 2.1948 1.7603 1.4285 1.4285 0.8967 0.8967
1.0911 1.0282 0.9296 0.9296 0.6601 0.8410 0.6975 0.5645 0.4041 0.4041
0.4640 0.3753 0.3538 0.3538 0.2257 0.2000 0.2000 0.0697 0.0697 0.1221
0.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568302
-V(xc)+E(xc) XCENC = 1.40759958
PAW double counting = 5.35031220 -5.34468449
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15396164
---------------------------------------------------
free energy TOTEN = -12.04641737 eV
energy without entropy = -12.04641737
----------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14030E-05 rms(broyden)= 0.14022E-05
rms(prec ) = 0.14438E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9847
4.1036 3.1045 2.7073 2.5962 2.1842 1.7611 1.4236 1.4236 0.9741 0.9741
1.0661 1.0529 0.9253 0.9253 0.6677 0.8377 0.6971 0.5700 0.4030 0.4030
0.4625 0.3765 0.3765 0.3552 0.2335 0.2335 0.1581 0.1581 0.0697 0.0697
0.1222 0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568306
-V(xc)+E(xc) XCENC = 1.40759951
PAW double counting = 5.35030917 -5.34468147
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15386338
---------------------------------------------------
free energy TOTEN = -12.04631923 eV
energy without entropy = -12.04631923
----------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18002E-05 rms(broyden)= 0.17997E-05
rms(prec ) = 0.18481E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
4.1056 3.1048 2.7047 2.5992 2.1862 1.7598 1.4234 1.4234 0.9805 0.9805
1.0627 1.0564 0.9244 0.9244 0.6681 0.8376 0.6972 0.5705 0.4029 0.4029
0.4637 0.3764 0.3764 0.3531 0.0150 0.2344 0.2344 0.0697 0.0697 0.0934
0.1222 0.1561 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568306
-V(xc)+E(xc) XCENC = 1.40759954
PAW double counting = 5.35031021 -5.34468253
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15384265
---------------------------------------------------
free energy TOTEN = -12.04629849 eV
energy without entropy = -12.04629849
----------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13206E-05 rms(broyden)= 0.13200E-05
rms(prec ) = 0.13431E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
4.0925 3.1197 2.6889 2.6593 2.2291 1.7654 1.4459 1.4459 1.0845 1.0845
1.1284 0.6745 1.0261 0.9004 0.9004 0.8384 0.6954 0.5570 0.4024 0.4024
0.4033 0.4033 0.3599 0.3599 0.3734 0.2261 0.2261 0.0298 0.0697 0.0697
0.1805 0.1805 0.0934 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568306
-V(xc)+E(xc) XCENC = 1.40759955
PAW double counting = 5.35031064 -5.34468295
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15398957
---------------------------------------------------
free energy TOTEN = -12.04644539 eV
energy without entropy = -12.04644539
----------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17918E-05 rms(broyden)= 0.17913E-05
rms(prec ) = 0.18209E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
4.1234 3.1283 2.6952 2.6828 2.2032 1.7589 1.4384 1.4384 1.1234 1.1234
1.1265 0.6771 1.0250 0.8854 0.8854 0.8416 0.6940 0.4023 0.4023 0.5451
0.3770 0.3770 0.4234 0.4234 0.3571 0.2303 0.2303 0.0281 0.0697 0.0697
0.1918 0.1825 0.1825 0.0935 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568310
-V(xc)+E(xc) XCENC = 1.40759957
PAW double counting = 5.35030962 -5.34468192
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15403813
---------------------------------------------------
free energy TOTEN = -12.04649396 eV
energy without entropy = -12.04649396
----------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14211E-05 rms(broyden)= 0.14196E-05
rms(prec ) = 0.14557E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
4.1729 3.1156 2.6868 2.6868 2.2348 1.7715 1.4383 1.4383 1.2093 1.2093
1.1210 0.6803 1.0238 0.8544 0.8544 0.8407 0.6919 0.5537 0.4024 0.4024
0.3973 0.3973 0.4306 0.4306 0.4060 0.2763 0.2763 0.0281 0.1706 0.1706
0.0697 0.0697 0.1849 0.1849 0.1221 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568311
-V(xc)+E(xc) XCENC = 1.40759961
PAW double counting = 5.35030996 -5.34468225
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15407826
---------------------------------------------------
free energy TOTEN = -12.04653406 eV
energy without entropy = -12.04653406
----------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18656E-05 rms(broyden)= 0.18648E-05
rms(prec ) = 0.18875E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
4.1020 3.0785 2.6772 2.6772 2.2069 1.7478 1.4382 1.4382 1.4177 1.4177
1.1094 1.0310 0.6821 0.8579 0.8263 0.8263 0.6957 0.5560 0.4017 0.4017
0.4603 0.4603 0.4775 0.4775 0.3320 0.3320 0.2795 0.2795 0.0281 0.0697
0.0697 0.1877 0.1877 0.1423 0.1423 0.1220 0.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568313
-V(xc)+E(xc) XCENC = 1.40759967
PAW double counting = 5.35031080 -5.34468309
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15380973
---------------------------------------------------
free energy TOTEN = -12.04626548 eV
energy without entropy = -12.04626548
----------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14501E-05 rms(broyden)= 0.14492E-05
rms(prec ) = 0.14810E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
4.1505 3.0825 2.7048 2.7048 2.2151 1.7573 1.4002 1.4002 1.4166 1.4166
1.1114 1.0276 0.6828 0.8684 0.7913 0.7913 0.7001 0.5515 0.5199 0.5199
0.4014 0.4014 0.4549 0.4549 0.4069 0.4069 0.2307 0.2307 0.0281 0.2079
0.2079 0.0697 0.0697 0.1864 0.1398 0.1398 0.1219 0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568317
-V(xc)+E(xc) XCENC = 1.40759966
PAW double counting = 5.35030945 -5.34468175
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15378687
---------------------------------------------------
free energy TOTEN = -12.04624269 eV
energy without entropy = -12.04624269
----------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18671E-05 rms(broyden)= 0.18662E-05
rms(prec ) = 0.18928E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
4.2199 3.0862 2.7484 2.7484 2.2823 1.7540 1.4217 1.4217 1.3041 1.3041
1.1235 1.0263 0.6829 0.8657 0.7677 0.7677 0.6840 0.6188 0.6188 0.4786
0.4786 0.4009 0.4009 0.4831 0.4342 0.4342 0.2276 0.2276 0.0281 0.0697
0.0697 0.2043 0.2043 0.0937 0.1125 0.1224 0.1757 0.1757 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568319
-V(xc)+E(xc) XCENC = 1.40759970
PAW double counting = 5.35030975 -5.34468206
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15387962
---------------------------------------------------
free energy TOTEN = -12.04633541 eV
energy without entropy = -12.04633541
----------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14719E-05 rms(broyden)= 0.14714E-05
rms(prec ) = 0.15082E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
4.1447 3.0632 2.7568 2.7568 2.2718 1.7473 1.4604 1.4604 1.4399 1.4399
1.1602 1.0258 0.6831 0.8731 0.8034 0.8034 0.6944 0.5777 0.5777 0.5783
0.5783 0.5428 0.4016 0.4016 0.3745 0.3745 0.3122 0.3122 0.2543 0.2543
0.1966 0.1966 0.0281 0.1661 0.1661 0.0697 0.0697 0.0937 0.1223 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568321
-V(xc)+E(xc) XCENC = 1.40759976
PAW double counting = 5.35030985 -5.34468215
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15400206
---------------------------------------------------
free energy TOTEN = -12.04645781 eV
energy without entropy = -12.04645781
----------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18906E-05 rms(broyden)= 0.18903E-05
rms(prec ) = 0.19200E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
4.2366 3.0987 2.7267 2.7267 2.3564 1.7706 1.4509 1.4509 1.4345 1.4345
1.1022 1.0562 0.6832 0.8803 0.7726 0.7726 0.7748 0.7748 0.7008 0.4020
0.4020 0.5336 0.4974 0.4974 0.4612 0.4612 0.4108 0.4108 0.2477 0.2477
0.0281 0.2472 0.0697 0.0697 0.1922 0.1922 0.0938 0.1054 0.1222 0.1633
0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568320
-V(xc)+E(xc) XCENC = 1.40759973
PAW double counting = 5.35030921 -5.34468152
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15401180
---------------------------------------------------
free energy TOTEN = -12.04646758 eV
energy without entropy = -12.04646758
----------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14796E-05 rms(broyden)= 0.14788E-05
rms(prec ) = 0.15070E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8902
4.1485 3.1203 2.8090 2.6194 2.2182 1.9251 1.9251 1.7370 1.4008 1.4008
1.1210 0.6833 0.9180 0.9180 1.0069 0.8607 0.8607 0.7804 0.6904 0.4020
0.4020 0.5415 0.4579 0.4579 0.4771 0.4771 0.3847 0.3847 0.3271 0.2416
0.2416 0.0281 0.0697 0.0697 0.2521 0.0938 0.1050 0.1222 0.1934 0.1934
0.1623 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568317
-V(xc)+E(xc) XCENC = 1.40759978
PAW double counting = 5.35030968 -5.34468200
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15388299
---------------------------------------------------
free energy TOTEN = -12.04633870 eV
energy without entropy = -12.04633870
----------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19275E-05 rms(broyden)= 0.19267E-05
rms(prec ) = 0.19577E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
4.2348 3.1144 2.6813 2.6276 2.2365 1.9806 1.9806 1.7624 1.3826 1.3826
0.6834 1.0786 1.0786 0.9322 0.9322 0.9027 0.9027 0.7357 0.6674 0.4019
0.4019 0.4577 0.4577 0.5083 0.4676 0.4676 0.4481 0.4481 0.2485 0.2485
0.3069 0.2870 0.0281 0.0697 0.0697 0.1965 0.1965 0.0938 0.1048 0.1222
0.1606 0.1606 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568317
-V(xc)+E(xc) XCENC = 1.40759976
PAW double counting = 5.35030968 -5.34468199
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15398240
---------------------------------------------------
free energy TOTEN = -12.04643812 eV
energy without entropy = -12.04643812
----------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14975E-05 rms(broyden)= 0.14956E-05
rms(prec ) = 0.15207E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8666
4.2044 3.1425 2.7665 2.6242 2.2310 2.0015 2.0015 1.7479 1.3880 1.3880
1.1091 1.0555 0.9359 0.9359 0.6834 0.8992 0.8992 0.7405 0.6798 0.4018
0.4018 0.4645 0.4645 0.5379 0.4201 0.4201 0.4227 0.4227 0.3335 0.3335
0.2478 0.2478 0.2494 0.0281 0.1939 0.1939 0.1631 0.1631 0.0697 0.0697
0.0938 0.1044 0.1221 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568316
-V(xc)+E(xc) XCENC = 1.40759977
PAW double counting = 5.35031014 -5.34468244
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15390571
---------------------------------------------------
free energy TOTEN = -12.04636140 eV
energy without entropy = -12.04636140
----------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19692E-05 rms(broyden)= 0.19685E-05
rms(prec ) = 0.19950E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
3.8088 3.0783 2.7793 2.2304 2.2304 1.9667 1.9667 1.6815 1.3199 0.6785
0.9571 0.9571 0.9286 0.8328 0.3970 0.3970 0.4776 0.4776 0.5404 0.4966
0.4966 0.4155 0.4155 0.3285 0.2544 0.2544 0.0278 0.2198 0.2198 0.2397
0.0662 0.0662 0.0688 0.1219 0.1219 0.1915 0.1915 0.1691 0.1691 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568317
-V(xc)+E(xc) XCENC = 1.40759975
PAW double counting = 5.35031030 -5.34468259
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15403374
---------------------------------------------------
free energy TOTEN = -12.04648944 eV
energy without entropy = -12.04648944
----------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16178E-05 rms(broyden)= 0.16168E-05
rms(prec ) = 0.16551E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7972
3.8138 2.9939 2.7806 2.1826 2.1826 2.1586 2.1586 1.6708 1.2279 0.6774
0.9582 0.9582 0.9278 0.8139 0.3976 0.3976 0.4842 0.4842 0.5515 0.4622
0.4622 0.4196 0.4196 0.3012 0.3012 0.3491 0.2486 0.2486 0.2367 0.1919
0.1919 0.0260 0.0584 0.0584 0.1713 0.1713 0.1253 0.1253 0.1142 0.1142
0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568320
-V(xc)+E(xc) XCENC = 1.40759980
PAW double counting = 5.35030962 -5.34468193
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15383922
---------------------------------------------------
free energy TOTEN = -12.04629493 eV
energy without entropy = -12.04629493
----------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21040E-05 rms(broyden)= 0.21035E-05
rms(prec ) = 0.21562E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
3.7884 2.9695 2.8128 2.2817 2.2817 2.1329 2.0561 1.6731 1.2566 0.9649
0.9649 0.6758 0.9267 0.8251 0.4883 0.4883 0.3982 0.3982 0.5661 0.4326
0.4326 0.4092 0.4092 0.3371 0.3371 0.3515 0.2503 0.2503 0.2396 0.1907
0.1907 0.1719 0.1719 0.1247 0.1247 0.1436 0.0265 0.0623 0.0623 0.0636
0.0636 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568322
-V(xc)+E(xc) XCENC = 1.40759982
PAW double counting = 5.35030971 -5.34468202
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15392999
---------------------------------------------------
free energy TOTEN = -12.04638570 eV
energy without entropy = -12.04638570
----------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16652E-05 rms(broyden)= 0.16647E-05
rms(prec ) = 0.17042E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7668
3.8021 3.0291 2.7645 2.4538 2.4538 2.2273 1.6218 1.6218 1.2104 0.9995
0.9995 0.6721 0.9193 0.8269 0.4845 0.4845 0.3987 0.3987 0.5454 0.4912
0.4912 0.3996 0.3996 0.2660 0.2660 0.3294 0.2561 0.2561 0.2533 0.2164
0.1920 0.1920 0.0291 0.0291 0.1480 0.1480 0.1638 0.1172 0.1172 0.0692
0.0692 0.0648 0.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568322
-V(xc)+E(xc) XCENC = 1.40759983
PAW double counting = 5.35030990 -5.34468220
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15409364
---------------------------------------------------
free energy TOTEN = -12.04654934 eV
energy without entropy = -12.04654934
----------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21109E-05 rms(broyden)= 0.21105E-05
rms(prec ) = 0.21487E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7519
3.8016 3.0164 2.7625 2.5175 2.5175 2.2415 1.6226 1.5709 1.1760 1.0139
1.0139 0.6765 0.8954 0.8398 0.4858 0.4858 0.3960 0.3960 0.5506 0.4980
0.4980 0.3953 0.3953 0.2519 0.2519 0.3534 0.2538 0.2538 0.1164 0.1164
0.2335 0.1907 0.1907 0.2042 0.1754 0.1391 0.1391 0.0284 0.0284 0.0859
0.0859 0.0944 0.0627 0.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568321
-V(xc)+E(xc) XCENC = 1.40759982
PAW double counting = 5.35030967 -5.34468197
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15388769
---------------------------------------------------
free energy TOTEN = -12.04634339 eV
energy without entropy = -12.04634339
----------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17451E-05 rms(broyden)= 0.17447E-05
rms(prec ) = 0.17938E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
3.3623 2.5754 2.5754 2.2491 2.3563 1.8577 1.1589 1.1589 0.9989 0.6479
0.6479 0.3312 0.5252 0.5252 0.4067 0.4067 0.3975 0.3975 0.1626 0.3060
0.3060 0.2250 0.2250 0.2594 0.2594 0.2499 0.2183 0.0217 0.0217 0.1804
0.1804 0.1815 0.1225 0.1225 0.0747 0.0747 0.1252 0.1252 0.0684 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568322
-V(xc)+E(xc) XCENC = 1.40759982
PAW double counting = 5.35030973 -5.34468202
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15399237
---------------------------------------------------
free energy TOTEN = -12.04644805 eV
energy without entropy = -12.04644805
----------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21050E-05 rms(broyden)= 0.21045E-05
rms(prec ) = 0.21459E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
3.3204 2.6075 2.6075 2.3745 2.2344 1.8616 1.1589 1.1589 0.9982 0.6583
0.6583 0.5168 0.5168 0.2430 0.2430 0.3939 0.3939 0.4047 0.4047 0.3231
0.3231 0.2365 0.2365 0.2582 0.2582 0.2523 0.2198 0.1821 0.1821 0.1908
0.0024 0.0190 0.0190 0.1236 0.1236 0.0803 0.0803 0.1087 0.1087 0.0694
0.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568323
-V(xc)+E(xc) XCENC = 1.40759984
PAW double counting = 5.35030982 -5.34468213
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15403756
---------------------------------------------------
free energy TOTEN = -12.04649326 eV
energy without entropy = -12.04649326
----------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17275E-05 rms(broyden)= 0.17272E-05
rms(prec ) = 0.17665E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6356
3.3016 2.6254 2.6254 2.4046 2.2285 1.8399 1.2009 1.2009 0.9982 0.6670
0.6670 0.3948 0.5090 0.5090 0.4121 0.4121 0.4146 0.4146 0.3219 0.3219
0.1652 0.1652 0.2314 0.2314 0.2714 0.2714 0.1839 0.1839 0.2147 0.2147
0.1985 0.1176 0.1176 0.1336 0.1336 0.0224 0.0224 0.0291 0.0763 0.0763
0.0645 0.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568323
-V(xc)+E(xc) XCENC = 1.40759984
PAW double counting = 5.35030953 -5.34468184
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15385127
---------------------------------------------------
free energy TOTEN = -12.04630696 eV
energy without entropy = -12.04630696
----------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21105E-05 rms(broyden)= 0.21101E-05
rms(prec ) = 0.21505E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
3.5498 2.4359 2.4359 2.3896 2.2446 1.9595 1.2893 1.2893 0.9906 0.6755
0.6755 0.4300 0.5234 0.5234 0.4155 0.4155 0.2333 0.2333 0.4210 0.4210
0.3349 0.3349 0.2992 0.2992 0.2787 0.2562 0.2562 0.1687 0.1687 0.2068
0.1704 0.1704 0.1786 0.1166 0.1166 0.0216 0.0216 0.0361 0.0749 0.0749
0.0625 0.1393 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568321
-V(xc)+E(xc) XCENC = 1.40759984
PAW double counting = 5.35031031 -5.34468261
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15380401
---------------------------------------------------
free energy TOTEN = -12.04625969 eV
energy without entropy = -12.04625969
----------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17060E-05 rms(broyden)= 0.17052E-05
rms(prec ) = 0.17480E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6282
3.5371 2.4298 2.4298 2.3888 2.2510 1.9761 1.2984 1.2984 0.9908 0.6790
0.6790 0.4104 0.5324 0.5324 0.4069 0.4069 0.2373 0.2373 0.4212 0.4212
0.3496 0.3496 0.3172 0.3172 0.2568 0.2568 0.2662 0.2217 0.1689 0.1689
0.1829 0.1829 0.0187 0.0187 0.1138 0.1138 0.1736 0.0779 0.0779 0.0427
0.0626 0.1147 0.1147 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568319
-V(xc)+E(xc) XCENC = 1.40759982
PAW double counting = 5.35031021 -5.34468251
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15394705
---------------------------------------------------
free energy TOTEN = -12.04640273 eV
energy without entropy = -12.04640273
----------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20067E-05 rms(broyden)= 0.20063E-05
rms(prec ) = 0.20369E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4896
2.7860 2.2898 2.2898 1.1789 1.1789 1.0516 0.6553 0.6553 0.6171 0.6171
0.3820 0.4146 0.4146 0.2070 0.2070 0.3623 0.3623 0.3345 0.3345 0.2913
0.2913 0.3007 0.2491 0.2491 0.1871 0.1871 0.0210 0.0210 0.2041 0.2041
0.0920 0.0920 0.1988 0.1726 0.0988 0.0988 0.0483 0.0483 0.0690 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568320
-V(xc)+E(xc) XCENC = 1.40759983
PAW double counting = 5.35030936 -5.34468168
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15404822
---------------------------------------------------
free energy TOTEN = -12.04650390 eV
energy without entropy = -12.04650390
----------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16965E-05 rms(broyden)= 0.16959E-05
rms(prec ) = 0.17242E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4881
2.7939 2.2916 2.2916 1.1311 1.1311 1.1498 0.6700 0.6700 0.4715 0.6321
0.6321 0.4329 0.4329 0.2656 0.2656 0.3689 0.3689 0.3540 0.3540 0.3151
0.2423 0.2423 0.2627 0.2627 0.1839 0.1839 0.1998 0.1998 0.2027 0.1855
0.0240 0.0240 0.1027 0.1027 0.0984 0.0984 0.0321 0.1128 0.1128 0.0476
0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568322
-V(xc)+E(xc) XCENC = 1.40759987
PAW double counting = 5.35030928 -5.34468160
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15390969
---------------------------------------------------
free energy TOTEN = -12.04636537 eV
energy without entropy = -12.04636537
----------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20245E-05 rms(broyden)= 0.20242E-05
rms(prec ) = 0.20624E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4821
2.7360 2.2822 2.2822 1.3275 1.0818 1.0818 0.7106 0.7106 0.6371 0.6371
0.4354 0.4199 0.4199 0.3090 0.3090 0.3323 0.3323 0.3603 0.3603 0.2073
0.2073 0.3298 0.2459 0.2459 0.2419 0.1831 0.1831 0.1975 0.1975 0.1947
0.1947 0.0237 0.0237 0.1110 0.1110 0.0879 0.0879 0.0413 0.0413 0.0681
0.1428 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568322
-V(xc)+E(xc) XCENC = 1.40759987
PAW double counting = 5.35030925 -5.34468156
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15397657
---------------------------------------------------
free energy TOTEN = -12.04643223 eV
energy without entropy = -12.04643223
----------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17231E-05 rms(broyden)= 0.17229E-05
rms(prec ) = 0.17510E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4808
2.7172 2.4463 2.4463 1.1623 1.0304 1.0304 0.7165 0.7165 0.7092 0.7092
0.4414 0.4073 0.4073 0.4130 0.4130 0.3772 0.3772 0.3921 0.3169 0.3169
0.1598 0.1598 0.2482 0.2482 0.1897 0.1897 0.1998 0.1998 0.0246 0.0246
0.2215 0.2162 0.1917 0.1195 0.1195 0.0201 0.0807 0.0807 0.1451 0.1186
0.0389 0.0749 0.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30568323
-V(xc)+E(xc) XCENC = 1.40759988
PAW double counting = 5.35030949 -5.34468179
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15401090
---------------------------------------------------
free energy TOTEN = -12.04646654 eV
energy without entropy = -12.04646654
change of polarisation eV/A/(eV/A) component 1 : 25.206 -0.132 -0.015
dielectric tensor component 1 : 9.980 -0.047 -0.005
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.04884 0.00000 -0.02249 ( 0.00222 0.00000 0.00319)
0.00000 0.00270 0.00000 ( 0.00000 -0.00020 0.00000)
-0.02248 0.00000 0.03366 ( 0.00319 0.00000 -0.00042)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00154 0.00000 -0.00071
0.00000 0.00009 0.00000
-0.00071 0.00000 0.00106
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.39420 0.04170 -2.12292 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 -4.40240 0.04657 2.13322 ( 0.82159 6.00000)
5.65357 0.34851 1.49040 -4.40377 -0.05480 -2.12645 ( 0.82160 6.00000)
5.09654 9.69285 5.01949 -4.39712 -0.05438 2.11830 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -4.40377 0.05480 -2.12645 ( 0.82160 6.00000)
5.09654 5.36919 5.01949 -4.39712 0.05438 2.11830 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -4.39420 -0.04170 -2.12292 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -4.40240 -0.04657 2.13322 ( 0.82159 6.00000)
7.11856 2.51034 3.92833 -1.96512 0.00000 -0.18747 ( 0.82245 6.00000)
3.63155 7.53102 0.45924 -1.96079 0.00000 0.20313 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.96449 0.00000 -0.20224 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -1.96525 0.00000 0.20288 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 8.01767 -0.04059 0.66371 ( -0.29183 12.00000)
3.58337 0.00000 0.00000 8.03466 -0.03649 -0.66653 ( -0.29197 12.00000)
0.00000 5.02068 3.52909 8.01767 0.04059 0.66371 ( -0.29183 12.00000)
3.58337 5.02068 0.00000 8.03466 0.03649 -0.66653 ( -0.29197 12.00000)
0.35256 2.51034 0.08055 2.70962 0.00000 -0.21311 ( 1.67208 10.00000)
3.23081 7.53102 3.60964 2.69607 0.00000 0.20661 ( 1.67355 10.00000)
6.81418 7.53102 6.97764 2.69154 0.00000 -0.20562 ( 1.67365 10.00000)
3.93593 2.51034 3.44855 2.69673 0.00000 0.19738 ( 1.67381 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.15203 -0.00000 0.00024
--------------------------------------------------------------------------------------------------------
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 = -11.90253633
---------------------------------------------------
free energy TOTEN = -11.90253633 eV
energy without entropy = -11.90253633
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60322E+00 rms(broyden)= 0.60267E+00
rms(prec ) = 0.79502E+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 = -13.21323338
---------------------------------------------------
free energy TOTEN = -13.21323338 eV
energy without entropy = -13.21323338
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30225E+00 rms(broyden)= 0.30216E+00
rms(prec ) = 0.37877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7627
1.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35219244
-V(xc)+E(xc) XCENC = 0.24966487
PAW double counting = 1.39503901 -1.39563681
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18892824
---------------------------------------------------
free energy TOTEN = -12.29205361 eV
energy without entropy = -12.29205361
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10517E+00 rms(broyden)= 0.10506E+00
rms(prec ) = 0.12369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8992
1.5371 2.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07125346
-V(xc)+E(xc) XCENC = 0.90556360
PAW double counting = 4.65930406 -4.65712454
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79502792
---------------------------------------------------
free energy TOTEN = -11.95853827 eV
energy without entropy = -11.95853827
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27794E-01 rms(broyden)= 0.27720E-01
rms(prec ) = 0.32892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
1.1101 1.7264 2.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22615371
-V(xc)+E(xc) XCENC = 1.24602724
PAW double counting = 5.76336633 -5.75812147
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86881219
---------------------------------------------------
free energy TOTEN = -11.84369380 eV
energy without entropy = -11.84369380
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14197E-01 rms(broyden)= 0.14138E-01
rms(prec ) = 0.16086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
2.6374 1.0655 1.3634 1.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27432527
-V(xc)+E(xc) XCENC = 1.32888066
PAW double counting = 5.64236149 -5.63683129
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89440247
---------------------------------------------------
free energy TOTEN = -11.83431687 eV
energy without entropy = -11.83431687
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63538E-02 rms(broyden)= 0.63232E-02
rms(prec ) = 0.68322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
2.7157 2.3693 1.4964 1.1480 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30235646
-V(xc)+E(xc) XCENC = 1.38690917
PAW double counting = 5.49196372 -5.48626522
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89731756
---------------------------------------------------
free energy TOTEN = -11.80706635 eV
energy without entropy = -11.80706635
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18070E-02 rms(broyden)= 0.17803E-02
rms(prec ) = 0.20175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
2.9609 2.4469 1.6037 1.4270 1.0522 0.7687
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30814127
-V(xc)+E(xc) XCENC = 1.39724675
PAW double counting = 5.37064822 -5.36503415
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90625905
---------------------------------------------------
free energy TOTEN = -11.81153950 eV
energy without entropy = -11.81153950
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47610E-03 rms(broyden)= 0.46115E-03
rms(prec ) = 0.55949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
3.0698 2.4565 1.7469 1.3883 1.1245 0.8407 0.7142
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31084409
-V(xc)+E(xc) XCENC = 1.40197035
PAW double counting = 5.33510226 -5.32952584
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90520548
---------------------------------------------------
free energy TOTEN = -11.80850280 eV
energy without entropy = -11.80850280
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41156E-03 rms(broyden)= 0.40876E-03
rms(prec ) = 0.42917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6159
3.0811 2.2967 2.1103 1.2751 1.2751 1.1003 1.1003 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31120861
-V(xc)+E(xc) XCENC = 1.40263731
PAW double counting = 5.33484849 -5.32927367
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90593540
---------------------------------------------------
free energy TOTEN = -11.80893187 eV
energy without entropy = -11.80893187
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15178E-03 rms(broyden)= 0.15071E-03
rms(prec ) = 0.18556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
3.3221 2.6780 2.3710 1.6181 1.4424 1.0472 1.0472 0.8429 0.6612
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31120805
-V(xc)+E(xc) XCENC = 1.40273390
PAW double counting = 5.34209464 -5.33651946
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90580037
---------------------------------------------------
free energy TOTEN = -11.80869933 eV
energy without entropy = -11.80869933
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45788E-04 rms(broyden)= 0.45237E-04
rms(prec ) = 0.49407E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
3.0739 2.5528 2.5528 1.6387 1.3345 1.3345 1.0032 1.0032 0.8398 0.6638
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31108571
-V(xc)+E(xc) XCENC = 1.40272659
PAW double counting = 5.34345246 -5.33787919
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90605016
---------------------------------------------------
free energy TOTEN = -11.80883602 eV
energy without entropy = -11.80883602
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34090E-04 rms(broyden)= 0.33919E-04
rms(prec ) = 0.38096E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
3.2122 2.7009 2.4600 1.7487 1.4860 1.4196 1.1080 0.9492 0.9492 0.7115
0.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31103826
-V(xc)+E(xc) XCENC = 1.40263000
PAW double counting = 5.34448341 -5.33890889
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90602205
---------------------------------------------------
free energy TOTEN = -11.80885579 eV
energy without entropy = -11.80885579
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10273E-04 rms(broyden)= 0.10171E-04
rms(prec ) = 0.10861E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
3.4087 2.7580 2.5279 2.0686 1.5451 1.3733 1.0831 0.9919 0.9919 0.9069
0.6830 0.6037
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104247
-V(xc)+E(xc) XCENC = 1.40264905
PAW double counting = 5.34430718 -5.33873307
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90603657
---------------------------------------------------
free energy TOTEN = -11.80885588 eV
energy without entropy = -11.80885588
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.86787E-05 rms(broyden)= 0.86251E-05
rms(prec ) = 0.93857E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
3.2421 2.8148 2.5859 2.2650 1.5834 1.4169 1.2016 1.2016 1.0249 1.0249
0.8098 0.6642 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104395
-V(xc)+E(xc) XCENC = 1.40265703
PAW double counting = 5.34447261 -5.33889863
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90606608
---------------------------------------------------
free energy TOTEN = -11.80887902 eV
energy without entropy = -11.80887902
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48008E-05 rms(broyden)= 0.47526E-05
rms(prec ) = 0.50301E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
3.4744 2.9271 2.5431 2.2930 1.6820 1.3917 1.3639 1.0997 1.0429 1.0429
0.8236 0.6668 0.5732 0.4726
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104112
-V(xc)+E(xc) XCENC = 1.40264782
PAW double counting = 5.34440306 -5.33882928
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90602760
---------------------------------------------------
free energy TOTEN = -11.80884713 eV
energy without entropy = -11.80884713
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36976E-05 rms(broyden)= 0.36933E-05
rms(prec ) = 0.40877E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
3.5105 2.9416 2.5525 2.3210 1.7094 1.4055 1.4055 1.1001 1.0289 1.0289
0.8105 0.6572 0.5535 0.5535 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104227
-V(xc)+E(xc) XCENC = 1.40265055
PAW double counting = 5.34443444 -5.33886074
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90601787
---------------------------------------------------
free energy TOTEN = -11.80883589 eV
energy without entropy = -11.80883589
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24522E-05 rms(broyden)= 0.24338E-05
rms(prec ) = 0.26282E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
3.5053 2.9652 2.6004 2.3243 1.7105 1.4272 1.4272 1.1235 1.0216 1.0216
0.8076 0.6836 0.6836 0.6600 0.5176 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104255
-V(xc)+E(xc) XCENC = 1.40265109
PAW double counting = 5.34443302 -5.33885935
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90603216
---------------------------------------------------
free energy TOTEN = -11.80884995 eV
energy without entropy = -11.80884995
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31225E-05 rms(broyden)= 0.31194E-05
rms(prec ) = 0.33650E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
3.5129 2.9696 2.6017 2.3249 1.7295 1.4278 1.4278 1.1177 1.0208 1.0208
0.8098 0.7086 0.7086 0.6607 0.5216 0.2536 0.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104258
-V(xc)+E(xc) XCENC = 1.40265116
PAW double counting = 5.34443471 -5.33886107
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90603794
---------------------------------------------------
free energy TOTEN = -11.80885571 eV
energy without entropy = -11.80885571
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24672E-05 rms(broyden)= 0.24594E-05
rms(prec ) = 0.26587E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
3.5216 2.9722 2.5999 2.3228 1.7304 1.4299 1.4299 1.1183 1.0214 1.0214
0.8099 0.7102 0.7102 0.6605 0.5198 0.0929 0.0929 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104264
-V(xc)+E(xc) XCENC = 1.40265127
PAW double counting = 5.34443485 -5.33886121
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90602465
---------------------------------------------------
free energy TOTEN = -11.80884238 eV
energy without entropy = -11.80884238
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33530E-05 rms(broyden)= 0.33506E-05
rms(prec ) = 0.36116E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
3.5202 2.9724 2.6021 2.3222 1.7307 1.4300 1.4300 1.1178 1.0214 1.0214
0.8099 0.7096 0.7096 0.6605 0.5200 0.0168 0.2271 0.0671 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104265
-V(xc)+E(xc) XCENC = 1.40265130
PAW double counting = 5.34443552 -5.33886188
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90600767
---------------------------------------------------
free energy TOTEN = -11.80882538 eV
energy without entropy = -11.80882538
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32699E-05 rms(broyden)= 0.32653E-05
rms(prec ) = 0.34785E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
3.4881 2.9672 2.6187 2.3378 1.7511 1.4426 1.4426 1.1142 1.0229 1.0229
0.8160 0.6606 0.6670 0.6670 0.5121 0.1072 0.1072 0.0620 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104266
-V(xc)+E(xc) XCENC = 1.40265128
PAW double counting = 5.34443583 -5.33886220
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90603790
---------------------------------------------------
free energy TOTEN = -11.80885565 eV
energy without entropy = -11.80885565
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35305E-05 rms(broyden)= 0.35290E-05
rms(prec ) = 0.38130E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
3.4830 2.9701 2.6190 2.3269 1.7577 1.4742 1.4292 1.1224 1.0238 1.0238
0.8190 0.6608 0.6666 0.6666 0.5110 0.1908 0.1908 0.0747 0.0617 0.2457
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31104265
-V(xc)+E(xc) XCENC = 1.40265119
PAW double counting = 5.34443055 -5.33885692
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90602208
---------------------------------------------------
free energy TOTEN = -11.80883991 eV
energy without entropy = -11.80883991
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.701 -0.000
dielectric tensor component 2 : 0.000 9.800 -0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00050 -0.01546 0.00090 ( -0.00002 -0.00073 -0.00000)
-0.01544 -0.00114 0.23936 ( -0.00073 0.00004 -0.01590)
0.00089 0.23938 0.00137 ( -0.00000 -0.01590 0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00002 -0.00049 0.00003
-0.00049 -0.00004 0.00755
0.00003 0.00755 0.00004
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.06581 -2.15244 -0.00571 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 0.04867 -2.15850 0.01484 ( 0.82159 6.00000)
5.65357 0.34851 1.49040 -0.10160 -2.15963 -0.02424 ( 0.82160 6.00000)
5.09654 9.69285 5.01949 -0.08109 -2.14983 -0.00188 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 0.10170 -2.15951 0.02403 ( 0.82160 6.00000)
5.09654 5.36919 5.01949 0.08107 -2.14993 0.00180 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -0.06587 -2.15232 0.00594 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -0.04869 -2.15860 -0.01474 ( 0.82159 6.00000)
7.11856 2.51034 3.92833 0.00000 -6.57868 0.00004 ( 0.82245 6.00000)
3.63155 7.53102 0.45924 -0.00003 -6.49413 -0.00008 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -0.00002 -6.46819 0.00006 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 0.00002 -6.42742 0.00009 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 -0.06732 8.15084 0.75885 ( -0.29183 12.00000)
3.58337 0.00000 0.00000 -0.05577 8.06774 -0.80505 ( -0.29197 12.00000)
0.00000 5.02068 3.52909 0.06741 8.15075 -0.75905 ( -0.29183 12.00000)
3.58337 5.02068 0.00000 0.05577 8.06775 0.80502 ( -0.29197 12.00000)
0.35256 2.51034 0.08055 0.00001 2.70538 0.00003 ( 1.67208 10.00000)
3.23081 7.53102 3.60964 0.00002 2.71275 0.00010 ( 1.67355 10.00000)
6.81418 7.53102 6.97764 0.00001 2.71321 -0.00004 ( 1.67365 10.00000)
3.93593 2.51034 3.44855 -0.00006 2.68709 -0.00008 ( 1.67381 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00005 0.04634 -0.00008
--------------------------------------------------------------------------------------------------------
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 = -11.46485719
---------------------------------------------------
free energy TOTEN = -11.46485719 eV
energy without entropy = -11.46485719
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60326E+00 rms(broyden)= 0.60295E+00
rms(prec ) = 0.81217E+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 = -12.98556002
---------------------------------------------------
free energy TOTEN = -12.98556002 eV
energy without entropy = -12.98556002
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29961E+00 rms(broyden)= 0.29957E+00
rms(prec ) = 0.37876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6841
1.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36265446
-V(xc)+E(xc) XCENC = 0.24774819
PAW double counting = 1.43046498 -1.43154981
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89802183
---------------------------------------------------
free energy TOTEN = -12.01401293 eV
energy without entropy = -12.01401293
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11080E+00 rms(broyden)= 0.11076E+00
rms(prec ) = 0.13055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
1.3733 2.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03553466
-V(xc)+E(xc) XCENC = 0.84898457
PAW double counting = 4.73813723 -4.73649317
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50133441
---------------------------------------------------
free energy TOTEN = -11.68624044 eV
energy without entropy = -11.68624044
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39004E-01 rms(broyden)= 0.38978E-01
rms(prec ) = 0.45990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
1.2333 1.5973 2.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21232791
-V(xc)+E(xc) XCENC = 1.16880624
PAW double counting = 5.95495795 -5.95052907
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54922587
---------------------------------------------------
free energy TOTEN = -11.58831866 eV
energy without entropy = -11.58831866
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16542E-01 rms(broyden)= 0.16513E-01
rms(prec ) = 0.18448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
1.1998 1.1998 2.4114 2.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28080692
-V(xc)+E(xc) XCENC = 1.30111554
PAW double counting = 5.85603075 -5.85077748
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57709308
---------------------------------------------------
free energy TOTEN = -11.55153120 eV
energy without entropy = -11.55153120
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.65033E-02 rms(broyden)= 0.64842E-02
rms(prec ) = 0.71459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
2.6203 2.4530 1.4823 1.1044 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30489173
-V(xc)+E(xc) XCENC = 1.35713221
PAW double counting = 5.56205754 -5.55660612
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59253441
---------------------------------------------------
free energy TOTEN = -11.53484250 eV
energy without entropy = -11.53484250
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15683E-02 rms(broyden)= 0.15503E-02
rms(prec ) = 0.17890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
3.0298 2.2837 1.6631 1.2111 1.1417 0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31450355
-V(xc)+E(xc) XCENC = 1.37159883
PAW double counting = 5.41801969 -5.41262655
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59396473
---------------------------------------------------
free energy TOTEN = -11.53147630 eV
energy without entropy = -11.53147630
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54815E-03 rms(broyden)= 0.53947E-03
rms(prec ) = 0.59631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
3.0941 2.3537 1.8647 1.2750 1.2750 0.9759 0.7592
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31815558
-V(xc)+E(xc) XCENC = 1.37763485
PAW double counting = 5.38902522 -5.38364437
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59435268
---------------------------------------------------
free energy TOTEN = -11.52949256 eV
energy without entropy = -11.52949256
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44427E-03 rms(broyden)= 0.44235E-03
rms(prec ) = 0.46906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
3.0721 2.4264 2.4264 1.4954 1.3006 1.0828 0.9659 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799069
-V(xc)+E(xc) XCENC = 1.37761352
PAW double counting = 5.38662959 -5.38125692
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59461158
---------------------------------------------------
free energy TOTEN = -11.52961609 eV
energy without entropy = -11.52961609
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17737E-03 rms(broyden)= 0.17662E-03
rms(prec ) = 0.19221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
3.3472 2.7046 2.4226 1.6654 1.3858 1.0561 1.0561 0.8329 0.6711
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31785173
-V(xc)+E(xc) XCENC = 1.37758398
PAW double counting = 5.39758712 -5.39221252
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59471503
---------------------------------------------------
free energy TOTEN = -11.52960818 eV
energy without entropy = -11.52960818
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57973E-04 rms(broyden)= 0.57576E-04
rms(prec ) = 0.61443E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6146
3.1687 2.5934 2.5934 1.6997 1.3764 1.1985 1.0333 1.0333 0.7944 0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31777859
-V(xc)+E(xc) XCENC = 1.37760544
PAW double counting = 5.39623564 -5.39086424
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59481578
---------------------------------------------------
free energy TOTEN = -11.52961754 eV
energy without entropy = -11.52961754
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30048E-04 rms(broyden)= 0.29920E-04
rms(prec ) = 0.31765E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
3.2717 2.6925 2.5180 1.7772 1.4899 1.2655 1.0710 1.0710 0.8579 0.7003
0.5804
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773566
-V(xc)+E(xc) XCENC = 1.37753183
PAW double counting = 5.39742930 -5.39205726
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480816
---------------------------------------------------
free energy TOTEN = -11.52963995 eV
energy without entropy = -11.52963995
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13718E-04 rms(broyden)= 0.13646E-04
rms(prec ) = 0.14432E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
3.6991 2.8406 2.4779 2.0014 1.5811 1.2468 1.2468 1.0627 0.9125 0.9125
0.6947 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773827
-V(xc)+E(xc) XCENC = 1.37754237
PAW double counting = 5.39743212 -5.39206034
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59481060
---------------------------------------------------
free energy TOTEN = -11.52963472 eV
energy without entropy = -11.52963472
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13671E-04 rms(broyden)= 0.13658E-04
rms(prec ) = 0.14338E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
3.3348 2.9452 2.6858 2.3741 1.7520 1.4184 1.2009 1.0768 0.9751 0.9751
0.8123 0.6773 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773888
-V(xc)+E(xc) XCENC = 1.37755197
PAW double counting = 5.39777263 -5.39240106
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59481354
---------------------------------------------------
free energy TOTEN = -11.52962888 eV
energy without entropy = -11.52962888
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30718E-05 rms(broyden)= 0.30503E-05
rms(prec ) = 0.34342E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
3.3727 2.9542 2.6758 2.3698 1.7386 1.4934 1.2545 1.1402 1.0193 1.0193
0.8102 0.6688 0.6688 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773759
-V(xc)+E(xc) XCENC = 1.37753998
PAW double counting = 5.39762338 -5.39225200
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480682
---------------------------------------------------
free energy TOTEN = -11.52963306 eV
energy without entropy = -11.52963306
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56128E-05 rms(broyden)= 0.56096E-05
rms(prec ) = 0.58641E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
3.4785 2.9985 2.7121 2.3942 1.7714 1.5968 1.2979 1.1715 1.0155 1.0155
0.8401 0.6756 0.6559 0.5485 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773673
-V(xc)+E(xc) XCENC = 1.37754046
PAW double counting = 5.39763955 -5.39226823
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480737
---------------------------------------------------
free energy TOTEN = -11.52963232 eV
energy without entropy = -11.52963232
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20811E-05 rms(broyden)= 0.20725E-05
rms(prec ) = 0.22453E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
3.6308 3.0340 2.6639 2.3952 1.8935 1.6352 1.2972 1.1934 1.0232 1.0232
0.8311 0.6635 0.6782 0.6782 0.4717 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773672
-V(xc)+E(xc) XCENC = 1.37754122
PAW double counting = 5.39763332 -5.39226200
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480715
---------------------------------------------------
free energy TOTEN = -11.52963133 eV
energy without entropy = -11.52963133
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39730E-05 rms(broyden)= 0.39720E-05
rms(prec ) = 0.41319E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
3.6286 3.0390 2.6701 2.3954 1.9391 1.6207 1.2867 1.1944 1.0178 1.0178
0.8536 0.6859 0.6593 0.5157 0.4814 0.4814 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773674
-V(xc)+E(xc) XCENC = 1.37754170
PAW double counting = 5.39764252 -5.39227122
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480612
---------------------------------------------------
free energy TOTEN = -11.52962986 eV
energy without entropy = -11.52962986
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15361E-05 rms(broyden)= 0.15324E-05
rms(prec ) = 0.17088E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
3.6571 3.0441 2.6747 2.3877 1.9854 1.6369 1.2973 1.1975 1.0204 1.0204
0.8487 0.6647 0.6647 0.5707 0.3754 0.3711 0.3711 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773683
-V(xc)+E(xc) XCENC = 1.37754178
PAW double counting = 5.39763866 -5.39226736
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480993
---------------------------------------------------
free energy TOTEN = -11.52963368 eV
energy without entropy = -11.52963368
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33895E-05 rms(broyden)= 0.33886E-05
rms(prec ) = 0.35469E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
3.6334 3.0455 2.6825 2.3869 1.9794 1.6285 1.2934 1.1957 1.0229 1.0229
0.8499 0.2783 0.6730 0.6338 0.5701 0.4551 0.4551 0.3817 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773682
-V(xc)+E(xc) XCENC = 1.37754191
PAW double counting = 5.39763965 -5.39226836
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480415
---------------------------------------------------
free energy TOTEN = -11.52962778 eV
energy without entropy = -11.52962778
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17327E-05 rms(broyden)= 0.17304E-05
rms(prec ) = 0.18990E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
3.6194 3.0389 2.6730 2.3903 1.9524 1.6329 1.2958 1.1978 1.0218 1.0218
0.8435 0.6713 0.6298 0.6298 0.4470 0.3901 0.3901 0.2834 0.2834 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773683
-V(xc)+E(xc) XCENC = 1.37754184
PAW double counting = 5.39763990 -5.39226860
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59481226
---------------------------------------------------
free energy TOTEN = -11.52963595 eV
energy without entropy = -11.52963595
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32546E-05 rms(broyden)= 0.32530E-05
rms(prec ) = 0.34356E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
3.6255 3.0393 2.6770 2.3922 1.9711 1.6406 1.3013 1.2004 1.0241 1.0241
0.8440 0.6728 0.6560 0.6560 0.4697 0.3338 0.3338 0.3493 0.3493 0.2290
0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773677
-V(xc)+E(xc) XCENC = 1.37754175
PAW double counting = 5.39763978 -5.39226847
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480466
---------------------------------------------------
free energy TOTEN = -11.52962838 eV
energy without entropy = -11.52962838
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18918E-05 rms(broyden)= 0.18889E-05
rms(prec ) = 0.20772E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
3.6249 3.0376 2.6753 2.3920 1.9695 1.6411 1.3019 1.1998 1.0239 1.0239
0.8427 0.6719 0.6597 0.6597 0.4708 0.3201 0.3201 0.3443 0.3443 0.2248
0.0497 0.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773676
-V(xc)+E(xc) XCENC = 1.37754176
PAW double counting = 5.39763893 -5.39226764
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59481284
---------------------------------------------------
free energy TOTEN = -11.52963655 eV
energy without entropy = -11.52963655
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31415E-05 rms(broyden)= 0.31406E-05
rms(prec ) = 0.33321E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
3.6247 3.0375 2.6752 2.3917 1.9699 1.6409 1.3020 1.1996 1.0238 1.0238
0.8428 0.6720 0.6595 0.6595 0.4707 0.3228 0.3228 0.3447 0.3447 0.2321
0.1382 0.0125 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773676
-V(xc)+E(xc) XCENC = 1.37754176
PAW double counting = 5.39763889 -5.39226758
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59479746
---------------------------------------------------
free energy TOTEN = -11.52962115 eV
energy without entropy = -11.52962115
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18031E-05 rms(broyden)= 0.18004E-05
rms(prec ) = 0.20289E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
3.6236 3.0315 2.6558 2.3922 1.9733 1.6411 1.2984 1.2020 1.0230 1.0230
0.8435 0.6700 0.6518 0.6518 0.4663 0.2880 0.3259 0.3259 0.3430 0.3430
0.1115 0.1115 0.0574 0.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773676
-V(xc)+E(xc) XCENC = 1.37754176
PAW double counting = 5.39763847 -5.39226717
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480965
---------------------------------------------------
free energy TOTEN = -11.52963334 eV
energy without entropy = -11.52963334
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31505E-05 rms(broyden)= 0.31489E-05
rms(prec ) = 0.33834E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0098
3.6243 3.0316 2.6561 2.3926 1.9748 1.6402 1.2978 1.2019 1.0230 1.0230
0.8436 0.6701 0.6494 0.6494 0.4650 0.2930 0.3334 0.3334 0.3453 0.3453
0.1144 0.1144 0.1386 0.0238 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773674
-V(xc)+E(xc) XCENC = 1.37754174
PAW double counting = 5.39763919 -5.39226790
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480313
---------------------------------------------------
free energy TOTEN = -11.52962683 eV
energy without entropy = -11.52962683
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23080E-05 rms(broyden)= 0.23059E-05
rms(prec ) = 0.25514E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
3.6078 3.0338 2.6694 2.3836 1.9610 1.6481 1.3013 1.2072 1.0213 1.0213
0.8427 0.6711 0.6619 0.6619 0.4710 0.3842 0.3842 0.3336 0.3336 0.1921
0.0901 0.0901 0.1161 0.1161 0.1390 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773674
-V(xc)+E(xc) XCENC = 1.37754175
PAW double counting = 5.39763924 -5.39226793
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480872
---------------------------------------------------
free energy TOTEN = -11.52963241 eV
energy without entropy = -11.52963241
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30896E-05 rms(broyden)= 0.30888E-05
rms(prec ) = 0.33379E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
3.5845 3.0381 2.6599 2.3585 2.0233 1.6610 1.3063 1.2123 1.0217 1.0217
0.8479 0.6753 0.6363 0.6363 0.3824 0.4642 0.3830 0.3830 0.3494 0.3494
0.1480 0.1480 0.0826 0.1295 0.1295 0.0401 0.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773673
-V(xc)+E(xc) XCENC = 1.37754172
PAW double counting = 5.39763754 -5.39226624
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480335
---------------------------------------------------
free energy TOTEN = -11.52962705 eV
energy without entropy = -11.52962705
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22633E-05 rms(broyden)= 0.22626E-05
rms(prec ) = 0.25303E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
3.5992 3.0411 2.6655 2.3674 2.0159 1.6580 1.3148 1.1981 1.0174 1.0174
0.8445 0.6693 0.6693 0.6152 0.4600 0.3678 0.3678 0.3191 0.3191 0.2768
0.2768 0.1746 0.1746 0.0865 0.0403 0.1376 0.1376 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773668
-V(xc)+E(xc) XCENC = 1.37754164
PAW double counting = 5.39763925 -5.39226794
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480728
---------------------------------------------------
free energy TOTEN = -11.52963101 eV
energy without entropy = -11.52963101
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33445E-05 rms(broyden)= 0.33427E-05
rms(prec ) = 0.36129E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
3.5893 3.0350 2.6870 2.3567 2.0028 1.6618 1.3203 1.1958 1.0173 1.0173
0.8429 0.6782 0.6782 0.5923 0.4881 0.4881 0.4493 0.4065 0.4065 0.2699
0.2470 0.2470 0.1478 0.1478 0.0837 0.0402 0.1305 0.1305 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773670
-V(xc)+E(xc) XCENC = 1.37754166
PAW double counting = 5.39764012 -5.39226881
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480468
---------------------------------------------------
free energy TOTEN = -11.52962841 eV
energy without entropy = -11.52962841
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25664E-05 rms(broyden)= 0.25653E-05
rms(prec ) = 0.28582E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
3.5962 3.0360 2.6882 2.3554 2.0037 1.6594 1.3206 1.1928 1.0164 1.0164
0.8409 0.6816 0.6816 0.5914 0.4744 0.4744 0.4437 0.4125 0.4125 0.2911
0.2344 0.2344 0.1442 0.1442 0.2208 0.1295 0.1295 0.0829 0.0829 0.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773671
-V(xc)+E(xc) XCENC = 1.37754169
PAW double counting = 5.39764041 -5.39226911
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59481177
---------------------------------------------------
free energy TOTEN = -11.52963549 eV
energy without entropy = -11.52963549
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33760E-05 rms(broyden)= 0.33753E-05
rms(prec ) = 0.36637E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
3.6034 3.0333 2.6865 2.3635 1.9888 1.6620 1.3229 1.1914 1.0165 1.0165
0.8344 0.6905 0.6905 0.5430 0.5430 0.5785 0.4412 0.4300 0.4300 0.2930
0.2593 0.2593 0.1486 0.1486 0.1659 0.1659 0.1421 0.1116 0.0838 0.0588
0.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773672
-V(xc)+E(xc) XCENC = 1.37754170
PAW double counting = 5.39764064 -5.39226935
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480348
---------------------------------------------------
free energy TOTEN = -11.52962721 eV
energy without entropy = -11.52962721
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26877E-05 rms(broyden)= 0.26866E-05
rms(prec ) = 0.30094E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
3.6140 3.0337 2.6856 2.3611 1.9973 1.6648 1.3225 1.1934 1.0170 1.0170
0.8321 0.6962 0.6962 0.5138 0.5138 0.5710 0.4338 0.4338 0.4315 0.3032
0.2509 0.2509 0.1477 0.1477 0.1837 0.1837 0.1353 0.1193 0.1285 0.0402
0.0602 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773672
-V(xc)+E(xc) XCENC = 1.37754172
PAW double counting = 5.39764045 -5.39226914
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480751
---------------------------------------------------
free energy TOTEN = -11.52963120 eV
energy without entropy = -11.52963120
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33587E-05 rms(broyden)= 0.33571E-05
rms(prec ) = 0.36836E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8260
3.6261 3.0384 2.6862 2.3693 1.9999 1.6678 1.3194 1.1996 1.0198 1.0198
0.8306 0.6871 0.6871 0.6020 0.4782 0.4782 0.4455 0.4263 0.4263 0.3006
0.2468 0.2468 0.1517 0.1517 0.1506 0.1506 0.2042 0.2042 0.1320 0.1235
0.0402 0.0839 0.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773672
-V(xc)+E(xc) XCENC = 1.37754177
PAW double counting = 5.39764103 -5.39226974
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59479628
---------------------------------------------------
free energy TOTEN = -11.52961995 eV
energy without entropy = -11.52961995
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26184E-05 rms(broyden)= 0.26156E-05
rms(prec ) = 0.29581E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8086
3.6399 3.0431 2.6841 2.3729 1.9959 1.6709 1.3143 1.2089 1.0176 1.0176
0.8277 0.6927 0.6927 0.6035 0.4232 0.4232 0.4441 0.4040 0.4040 0.2959
0.2959 0.2345 0.2345 0.2046 0.1507 0.1507 0.1763 0.2115 0.2115 0.1306
0.1252 0.0402 0.0653 0.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773671
-V(xc)+E(xc) XCENC = 1.37754180
PAW double counting = 5.39763894 -5.39226764
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480522
---------------------------------------------------
free energy TOTEN = -11.52962883 eV
energy without entropy = -11.52962883
----------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32841E-05 rms(broyden)= 0.32832E-05
rms(prec ) = 0.36214E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7936
3.6378 3.0430 2.6757 2.3758 1.9982 1.6697 1.3118 1.2100 1.0189 1.0189
0.8290 0.6789 0.6789 0.6194 0.4509 0.4066 0.4066 0.4055 0.4055 0.3426
0.3426 0.3020 0.2291 0.2291 0.2237 0.2237 0.1502 0.1502 0.1687 0.1294
0.1265 0.1268 0.0402 0.0843 0.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773672
-V(xc)+E(xc) XCENC = 1.37754184
PAW double counting = 5.39763885 -5.39226756
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480270
---------------------------------------------------
free energy TOTEN = -11.52962629 eV
energy without entropy = -11.52962629
----------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28616E-05 rms(broyden)= 0.28608E-05
rms(prec ) = 0.31949E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
3.6373 3.0434 2.6759 2.3765 1.9979 1.6698 1.3123 1.2091 1.0188 1.0188
0.8288 0.6794 0.6794 0.6183 0.4508 0.4017 0.4017 0.4050 0.4050 0.3493
0.3493 0.3047 0.2302 0.2302 0.2225 0.2225 0.1793 0.1502 0.1502 0.1295
0.1263 0.0208 0.1210 0.0402 0.0661 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773672
-V(xc)+E(xc) XCENC = 1.37754184
PAW double counting = 5.39763841 -5.39226711
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480834
---------------------------------------------------
free energy TOTEN = -11.52963192 eV
energy without entropy = -11.52963192
----------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33353E-05 rms(broyden)= 0.33335E-05
rms(prec ) = 0.36934E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7740
3.6238 3.0477 2.6777 2.3929 1.9757 1.6612 1.3010 1.2045 1.0199 1.0199
0.8301 0.6627 0.6627 0.6749 0.6749 0.5545 0.4688 0.4625 0.4625 0.3751
0.2855 0.2855 0.2228 0.2549 0.2549 0.1508 0.1508 0.2253 0.1955 0.1955
0.1281 0.1281 0.1002 0.1154 0.0661 0.0843 0.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773672
-V(xc)+E(xc) XCENC = 1.37754182
PAW double counting = 5.39763844 -5.39226713
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480095
---------------------------------------------------
free energy TOTEN = -11.52962454 eV
energy without entropy = -11.52962454
----------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28443E-05 rms(broyden)= 0.28429E-05
rms(prec ) = 0.32428E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7784
3.5991 3.0525 2.7005 2.3893 1.9828 1.6704 1.3035 1.2100 1.0194 1.0194
0.9257 0.9257 0.8400 0.7069 0.6755 0.5559 0.5387 0.4371 0.4276 0.4276
0.2868 0.2868 0.2267 0.2771 0.2771 0.1508 0.1508 0.2119 0.2119 0.2245
0.2245 0.1147 0.0843 0.0662 0.0402 0.1280 0.1280 0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773675
-V(xc)+E(xc) XCENC = 1.37754183
PAW double counting = 5.39763347 -5.39226218
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480042
---------------------------------------------------
free energy TOTEN = -11.52962405 eV
energy without entropy = -11.52962405
----------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29954E-05 rms(broyden)= 0.29942E-05
rms(prec ) = 0.33720E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7771
3.5899 3.0596 2.7070 2.4060 1.9891 1.6637 1.3075 1.1935 1.1034 1.1034
1.0190 1.0190 0.8269 0.5948 0.6692 0.6692 0.6516 0.4711 0.2872 0.2872
0.3861 0.3861 0.2275 0.3027 0.3027 0.1508 0.1508 0.2314 0.2314 0.2413
0.2413 0.1146 0.0843 0.0662 0.0402 0.1925 0.1280 0.1280 0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773684
-V(xc)+E(xc) XCENC = 1.37754193
PAW double counting = 5.39762723 -5.39225593
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480261
---------------------------------------------------
free energy TOTEN = -11.52962622 eV
energy without entropy = -11.52962622
----------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24775E-05 rms(broyden)= 0.24760E-05
rms(prec ) = 0.28733E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
3.6027 3.0640 2.7497 2.4187 1.9522 1.6654 1.3038 1.3038 1.3097 1.1903
1.0062 1.0062 0.6166 0.7960 0.7251 0.7251 0.6519 0.4684 0.2881 0.2881
0.3836 0.3836 0.2277 0.3530 0.3530 0.1508 0.1508 0.2602 0.2602 0.2611
0.2191 0.2191 0.1146 0.0843 0.0662 0.0402 0.1777 0.1280 0.1280 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773693
-V(xc)+E(xc) XCENC = 1.37754201
PAW double counting = 5.39762196 -5.39225066
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59481140
---------------------------------------------------
free energy TOTEN = -11.52963503 eV
energy without entropy = -11.52963503
----------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26406E-05 rms(broyden)= 0.26400E-05
rms(prec ) = 0.29968E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7778
3.6410 3.0428 2.7375 2.4062 1.9848 1.6932 1.4001 1.4001 1.2958 1.2261
1.0066 1.0066 0.6306 0.7731 0.7731 0.7229 0.6223 0.4499 0.4499 0.2888
0.2888 0.4561 0.4138 0.4138 0.2278 0.1508 0.1508 0.2678 0.2678 0.1146
0.0843 0.0662 0.0402 0.2198 0.2198 0.2350 0.2350 0.0802 0.1517 0.1280
0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773709
-V(xc)+E(xc) XCENC = 1.37754224
PAW double counting = 5.39761425 -5.39224296
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480028
---------------------------------------------------
free energy TOTEN = -11.52962383 eV
energy without entropy = -11.52962383
----------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23256E-05 rms(broyden)= 0.23244E-05
rms(prec ) = 0.27008E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7799
3.7571 3.0339 2.7714 2.4482 1.9581 1.7370 1.4922 1.4922 1.3348 1.2038
0.9981 0.9981 0.8342 0.8342 0.6419 0.7007 0.5948 0.5040 0.5040 0.4583
0.4273 0.4273 0.2892 0.2892 0.2278 0.2726 0.2726 0.1508 0.1508 0.2243
0.2243 0.2476 0.2476 0.1146 0.2201 0.1451 0.1280 0.1280 0.0802 0.0843
0.0662 0.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773716
-V(xc)+E(xc) XCENC = 1.37754238
PAW double counting = 5.39761194 -5.39224064
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59481219
---------------------------------------------------
free energy TOTEN = -11.52963567 eV
energy without entropy = -11.52963567
----------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26243E-05 rms(broyden)= 0.26218E-05
rms(prec ) = 0.29825E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7701
3.7033 3.0309 2.7552 2.4431 1.9544 1.7097 1.6098 1.6098 1.3075 1.2157
0.9992 0.9992 0.8227 0.8227 0.6467 0.6921 0.5302 0.5302 0.5595 0.4666
0.4666 0.2892 0.2892 0.4329 0.2278 0.1508 0.1508 0.2752 0.2752 0.1146
0.0843 0.0662 0.0402 0.2295 0.2295 0.2510 0.2510 0.2264 0.1850 0.0802
0.1363 0.1280 0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773724
-V(xc)+E(xc) XCENC = 1.37754256
PAW double counting = 5.39760755 -5.39223625
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480826
---------------------------------------------------
free energy TOTEN = -11.52963165 eV
energy without entropy = -11.52963165
----------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24844E-05 rms(broyden)= 0.24828E-05
rms(prec ) = 0.28723E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
3.7023 3.0291 2.7554 2.4450 1.9488 1.7078 1.6219 1.6219 1.3064 1.2148
0.9990 0.9990 0.8221 0.8221 0.6472 0.6923 0.5330 0.5330 0.5612 0.4621
0.4621 0.2892 0.2892 0.4347 0.2278 0.1508 0.1508 0.2755 0.2755 0.2305
0.2305 0.2477 0.2477 0.1146 0.0843 0.0662 0.0402 0.0251 0.2221 0.1885
0.0802 0.1377 0.1280 0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31773729
-V(xc)+E(xc) XCENC = 1.37754255
PAW double counting = 5.39760604 -5.39223474
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59480289
---------------------------------------------------
free energy TOTEN = -11.52962632 eV
energy without entropy = -11.52962632
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.015 -0.113 24.085
dielectric tensor component 3 : -0.005 -0.040 9.580
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.03174 0.00000 -0.03703 ( 0.00033 0.00000 0.00064)
0.00000 0.02294 0.00000 ( 0.00000 -0.00848 0.00000)
-0.03703 0.00000 -0.15409 ( 0.00064 0.00000 0.00335)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00100 0.00000 -0.00117
0.00000 0.00072 0.00000
-0.00117 0.00000 -0.00486
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06478 0.04641 -4.15847 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 2.05405 -0.04456 -4.14509 ( 0.82159 6.00000)
5.65357 0.34851 1.49040 -2.05709 -0.05656 -4.14164 ( 0.82160 6.00000)
5.09654 9.69285 5.01949 2.07352 0.06017 -4.15577 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -2.05709 0.05656 -4.14164 ( 0.82160 6.00000)
5.09654 5.36919 5.01949 2.07352 -0.06017 -4.15577 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -2.06478 -0.04641 -4.15847 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 2.05405 0.04456 -4.14509 ( 0.82159 6.00000)
7.11856 2.51034 3.92833 0.02771 0.00000 -2.16215 ( 0.82245 6.00000)
3.63155 7.53102 0.45924 -0.02007 0.00000 -2.21415 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01892 0.00000 -2.20834 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -0.01299 0.00000 -2.20986 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 -0.84751 -1.16589 7.76375 ( -0.29183 12.00000)
3.58337 0.00000 0.00000 0.84474 1.12393 7.79805 ( -0.29197 12.00000)
0.00000 5.02068 3.52909 -0.84751 1.16589 7.76375 ( -0.29183 12.00000)
3.58337 5.02068 0.00000 0.84474 -1.12393 7.79805 ( -0.29197 12.00000)
0.35256 2.51034 0.08055 -0.23783 0.00000 2.72123 ( 1.67208 10.00000)
3.23081 7.53102 3.60964 0.22503 0.00000 2.72903 ( 1.67355 10.00000)
6.81418 7.53102 6.97764 -0.22479 0.00000 2.72914 ( 1.67365 10.00000)
3.93593 2.51034 3.44855 0.21826 0.00000 2.72574 ( 1.67381 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00009 0.00000 0.03229
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.979852 0.000000 -0.005260
0.000000 9.799699 0.000000
-0.005258 0.000000 9.580386
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.979852 0.000000 -0.005260
0.000000 9.799699 0.000000
-0.005258 0.000000 9.580386
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.04884 0.00270 0.03366 0.00000 0.00000 -0.02249
y 0.00000 0.00000 0.00000 -0.01544 0.23938 0.00000
z -0.03174 0.02294 -0.15409 0.00000 0.00000 -0.03703
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00154 0.00009 0.00106 0.00000 0.00000 -0.00071
y 0.00000 0.00000 0.00000 -0.00049 0.00755 0.00000
z -0.00100 0.00072 -0.00486 0.00000 0.00000 -0.00117
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.38660 0.04170 -2.12293
2 0.06584 -2.15470 -0.00583
3 -2.06478 0.04641 -4.16009
ion 2
1 -4.39480 0.04657 2.13321
2 0.04868 -2.16087 0.01479
3 2.05405 -0.04456 -4.14671
ion 3
1 -4.39617 -0.05480 -2.12646
2 -0.10165 -2.16189 -0.02414
3 -2.05710 -0.05656 -4.14325
ion 4
1 -4.38952 -0.05438 2.11829
2 -0.08108 -2.15220 -0.00184
3 2.07351 0.06017 -4.15738
ion 5
1 -4.39617 0.05480 -2.12646
2 0.10165 -2.16189 0.02414
3 -2.05710 0.05656 -4.14325
ion 6
1 -4.38952 0.05438 2.11829
2 0.08108 -2.15220 0.00184
3 2.07351 -0.06017 -4.15738
ion 7
1 -4.38660 -0.04170 -2.12293
2 -0.06584 -2.15470 0.00583
3 -2.06478 -0.04641 -4.16009
ion 8
1 -4.39480 -0.04657 2.13321
2 -0.04868 -2.16087 -0.01479
3 2.05405 0.04456 -4.14671
ion 9
1 -1.95752 0.00000 -0.18748
2 0.00000 -6.58100 0.00000
3 0.02770 0.00000 -2.16377
ion 10
1 -1.95318 0.00000 0.20312
2 0.00000 -6.49645 0.00000
3 -0.02008 0.00000 -2.21577
ion 11
1 -1.95689 0.00000 -0.20225
2 0.00000 -6.47051 0.00000
3 0.01892 0.00000 -2.20996
ion 12
1 -1.95765 0.00000 0.20287
2 0.00000 -6.42973 0.00000
3 -0.01299 0.00000 -2.21147
ion 13
1 8.02527 -0.04059 0.66370
2 -0.06737 8.14848 0.75895
3 -0.84752 -1.16589 7.76214
ion 14
1 8.04226 -0.03649 -0.66654
2 -0.05577 8.06543 -0.80504
3 0.84473 1.12393 7.79643
ion 15
1 8.02527 0.04059 0.66370
2 0.06737 8.14848 -0.75895
3 -0.84752 1.16589 7.76214
ion 16
1 8.04226 0.03649 -0.66654
2 0.05577 8.06543 0.80504
3 0.84473 -1.12393 7.79643
ion 17
1 2.71722 0.00000 -0.21313
2 0.00000 2.70307 0.00000
3 -0.23783 0.00000 2.71961
ion 18
1 2.70367 0.00000 0.20660
2 0.00000 2.71044 0.00000
3 0.22503 0.00000 2.72742
ion 19
1 2.69915 0.00000 -0.20564
2 0.00000 2.71090 0.00000
3 -0.22480 0.00000 2.72753
ion 20
1 2.70434 0.00000 0.19736
2 0.00000 2.68477 0.00000
3 0.21825 0.00000 2.72412
--------------------------------------------------------------------------------------------------------
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 2.111 0.011 3.275
2 1.154 2.111 0.011 3.275
3 1.154 2.111 0.011 3.275
4 1.154 2.111 0.011 3.275
5 1.154 2.111 0.011 3.276
6 1.154 2.111 0.011 3.275
7 1.154 2.111 0.011 3.275
8 1.154 2.111 0.011 3.276
9 1.155 2.116 0.011 3.282
10 1.155 2.115 0.011 3.281
11 1.155 2.116 0.011 3.281
12 1.155 2.116 0.011 3.282
13 2.095 5.991 1.443 9.529
14 2.095 5.990 1.441 9.525
15 2.095 5.991 1.443 9.529
16 2.095 5.990 1.441 9.526
17 2.016 5.840 0.471 8.327
18 2.018 5.842 0.478 8.339
19 2.018 5.842 0.479 8.339
20 2.018 5.843 0.480 8.341
--------------------------------------------------
tot 30.30 72.68 7.81 110.78
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): 571.345
User time (sec): 566.343
System time (sec): 5.001
Elapsed time (sec): 583.423
Maximum memory used (kb): 168204.
Average memory used (kb): N/A
Minor page faults: 32286
Major page faults: 70
Voluntary context switches: 154965