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 23:50:02
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 3.48
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.42 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.15 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 3.15 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 3.48
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.42 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.17 20 3.23
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 3.29
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 19 4.09
17 0.041 0.250 0.011- 3 3.15 5 3.15 9 3.17 12 3.29 2 3.42 8 3.42 7 3.48 1 3.48
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.040822470 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 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04082247 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 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.29256407 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 277 (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) : 0.6048462E+03 (-0.5417820E+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 = -9042.15504816
-Hartree energ DENC = -2175.39005524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34703975
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00733458
eigenvalues EBANDS = -575.47108375
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 604.84615036 eV
energy without entropy = 604.85348494 energy(sigma->0) = 604.84981765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.7038843E+03 (-0.6934376E+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 = -9042.15504816
-Hartree energ DENC = -2175.39005524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34703975
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.36267409
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.03810540 eV
energy without entropy = -99.03810540 energy(sigma->0) = -99.03810540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.4023474E+02 (-0.4017306E+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 = -9042.15504816
-Hartree energ DENC = -2175.39005524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34703975
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.59741337
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.27284468 eV
energy without entropy = -139.27284468 energy(sigma->0) = -139.27284468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7104
total energy-change (2. order) :-0.3534361E+00 (-0.3534171E+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 = -9042.15504816
-Hartree energ DENC = -2175.39005524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34703975
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.95084950
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62628081 eV
energy without entropy = -139.62628081 energy(sigma->0) = -139.62628081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8832
total energy-change (2. order) :-0.6107091E-02 (-0.6107022E-02)
number of electron 160.0000205 magnetization
augmentation part -16.1302808 magnetization
Broyden mixing:
rms(total) = 0.31131E+01 rms(broyden)= 0.31128E+01
rms(prec ) = 0.36130E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2175.39005524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34703975
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.95695659
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63238790 eV
energy without entropy = -139.63238790 energy(sigma->0) = -139.63238790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.1191234E+02 (-0.3273724E+01)
number of electron 160.0000193 magnetization
augmentation part -15.2611569 magnetization
Broyden mixing:
rms(total) = 0.15963E+01 rms(broyden)= 0.15961E+01
rms(prec ) = 0.16425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
1.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2112.93563410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.02252230
PAW double counting = 10936.29735359 -10827.02629341
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.78157198
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72005001 eV
energy without entropy = -127.72005001 energy(sigma->0) = -127.72005001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8640
total energy-change (2. order) :-0.3514925E-01 (-0.2667658E+00)
number of electron 160.0000187 magnetization
augmentation part -15.3006610 magnetization
Broyden mixing:
rms(total) = 0.87417E+00 rms(broyden)= 0.87406E+00
rms(prec ) = 0.89989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
1.2142 2.4487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2103.04923051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.61504926
PAW double counting = 13425.95793897 -13319.56244721
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.42008335
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75519925 eV
energy without entropy = -127.75519925 energy(sigma->0) = -127.75519925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) :-0.6743116E-01 (-0.8406457E-01)
number of electron 160.0000187 magnetization
augmentation part -15.4884137 magnetization
Broyden mixing:
rms(total) = 0.15352E+00 rms(broyden)= 0.15347E+00
rms(prec ) = 0.20919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
2.3758 1.0580 1.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2115.62373136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.70742311
PAW double counting = 16305.67063226 -16195.94238702
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.33814102
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82263042 eV
energy without entropy = -127.82263042 energy(sigma->0) = -127.82263042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.5336958E-01 (-0.3008758E-01)
number of electron 160.0000187 magnetization
augmentation part -15.3721081 magnetization
Broyden mixing:
rms(total) = 0.48442E-01 rms(broyden)= 0.48417E-01
rms(prec ) = 0.59085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.2590 1.3787 0.9861 0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2110.65049987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.73328458
PAW double counting = 16158.50767564 -16049.82407588
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.23921890
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76926084 eV
energy without entropy = -127.76926084 energy(sigma->0) = -127.76926084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.3757752E-03 (-0.1884208E-02)
number of electron 160.0000187 magnetization
augmentation part -15.3997216 magnetization
Broyden mixing:
rms(total) = 0.21988E-01 rms(broyden)= 0.21982E-01
rms(prec ) = 0.27672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
2.6461 2.2829 1.0561 1.0561 0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2113.02042785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.81245514
PAW double counting = 16086.35454215 -15977.24400864
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.37577101
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76963661 eV
energy without entropy = -127.76963661 energy(sigma->0) = -127.76963661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.1956464E-02 (-0.2905107E-03)
number of electron 160.0000187 magnetization
augmentation part -15.3942548 magnetization
Broyden mixing:
rms(total) = 0.13278E-01 rms(broyden)= 0.13277E-01
rms(prec ) = 0.15502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
2.5628 2.3210 1.2617 1.0629 0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2114.36910098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94567658
PAW double counting = 16104.78991787 -15995.37095636
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.47070378
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77159308 eV
energy without entropy = -127.77159308 energy(sigma->0) = -127.77159308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) : 0.7495236E-04 (-0.7095094E-04)
number of electron 160.0000187 magnetization
augmentation part -15.3873648 magnetization
Broyden mixing:
rms(total) = 0.34912E-02 rms(broyden)= 0.34899E-02
rms(prec ) = 0.38455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
2.6307 2.6307 1.4369 1.4369 0.9789 0.9789 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2113.99567541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93747504
PAW double counting = 16094.49149157 -15985.16662255
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.74176038
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77151813 eV
energy without entropy = -127.77151813 energy(sigma->0) = -127.77151813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.4826700E-04 (-0.9088572E-05)
number of electron 160.0000187 magnetization
augmentation part -15.3888258 magnetization
Broyden mixing:
rms(total) = 0.29147E-02 rms(broyden)= 0.29147E-02
rms(prec ) = 0.35033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
2.8759 2.2930 1.8942 1.2550 1.2550 0.8865 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2114.11550759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94150002
PAW double counting = 16080.63528693 -15971.30864360
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.62777574
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77156639 eV
energy without entropy = -127.77156639 energy(sigma->0) = -127.77156639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) : 0.2635388E-05 (-0.5412327E-05)
number of electron 160.0000187 magnetization
augmentation part -15.3873152 magnetization
Broyden mixing:
rms(total) = 0.67967E-03 rms(broyden)= 0.67940E-03
rms(prec ) = 0.81689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
3.0535 2.5649 1.8294 1.5261 1.3548 1.1901 0.9074 0.9065 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2114.02884025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94301990
PAW double counting = 16087.12456524 -15977.82208124
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.69180100
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77156376 eV
energy without entropy = -127.77156376 energy(sigma->0) = -127.77156376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7360
total energy-change (2. order) :-0.1138578E-06 (-0.5052975E-06)
number of electron 160.0000187 magnetization
augmentation part -15.3873152 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9042.15504816
-Hartree energ DENC = -2114.05809532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94400687
PAW double counting = 16085.83911683 -15976.53503457
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.66513127
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77156387 eV
energy without entropy = -127.77156387 energy(sigma->0) = -127.77156387
--------------------------------------------------------------------------------------------------------
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 -86.4124 2 -86.4109 3 -86.4296 4 -86.4236 5 -86.4296
6 -86.4236 7 -86.4124 8 -86.4109 9 -86.4375 10 -86.4341
11 -86.4337 12 -86.4282 13 -80.3313 14 -80.3304 15 -80.3313
16 -80.3304 17 -35.0365 18 -35.0159 19 -35.0183 20 -35.0162
E-fermi : 3.9297 XC(G=0): -9.4186 alpha+bet :-11.1188
Fermi energy: 3.9297104164
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3182 2.00000
2 -45.3180 2.00000
3 -45.3170 2.00000
4 -45.3168 2.00000
5 -23.3749 2.00000
6 -23.3714 2.00000
7 -23.3698 2.00000
8 -23.3692 2.00000
9 -23.3600 2.00000
10 -23.3597 2.00000
11 -23.3561 2.00000
12 -23.3543 2.00000
13 -23.3540 2.00000
14 -23.3529 2.00000
15 -23.3441 2.00000
16 -23.3435 2.00000
17 -22.8286 2.00000
18 -22.8134 2.00000
19 -22.8086 2.00000
20 -22.8046 2.00000
21 -8.9237 2.00000
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43 -6.8930 2.00000
44 -6.8885 2.00000
45 -0.0622 2.00000
46 -0.0558 2.00000
47 0.1148 2.00000
48 0.1204 2.00000
49 0.5507 2.00000
50 0.5553 2.00000
51 0.5962 2.00000
52 0.6008 2.00000
53 0.9201 2.00000
54 0.9237 2.00000
55 1.1418 2.00000
56 1.1435 2.00000
57 1.1856 2.00000
58 1.1888 2.00000
59 1.2615 2.00000
60 1.2648 2.00000
61 1.4519 2.00000
62 1.4552 2.00000
63 1.5016 2.00000
64 1.5031 2.00000
65 1.8457 2.00000
66 1.8505 2.00000
67 2.1787 2.00000
68 2.1853 2.00000
69 2.6137 2.00000
70 2.6182 2.00000
71 2.6914 2.00000
72 2.6978 2.00000
73 2.7951 2.00000
74 2.7984 2.00000
75 2.9772 2.00000
76 2.9847 2.00000
77 3.0700 2.00000
78 3.0757 2.00000
79 3.4200 2.00000
80 3.4232 2.00000
81 5.4736 0.00000
82 5.4777 0.00000
83 6.0998 0.00000
84 6.1053 0.00000
85 6.1696 0.00000
86 6.1746 0.00000
87 6.3469 0.00000
88 6.3488 0.00000
89 6.4211 0.00000
90 6.4249 0.00000
91 6.5785 0.00000
92 6.5869 0.00000
93 7.7166 0.00000
94 7.7204 0.00000
95 7.9869 0.00000
96 7.9905 0.00000
97 8.2274 0.00000
98 8.2355 0.00000
99 8.5161 0.00000
100 8.5248 0.00000
101 8.7480 0.00000
102 8.7569 0.00000
103 8.8470 0.00000
104 8.8608 0.00000
105 9.0674 0.00000
106 9.0846 0.00000
107 9.3344 0.00000
108 9.3515 0.00000
109 9.4547 0.00000
110 9.4648 0.00000
111 9.5544 0.00000
112 9.5655 0.00000
113 9.8525 0.00000
114 9.8653 0.00000
115 10.0531 0.00000
116 10.0622 0.00000
117 10.2191 0.00000
118 10.2259 0.00000
119 10.3951 0.00000
120 10.4057 0.00000
121 11.1582 0.00000
122 11.1723 0.00000
123 11.4557 0.00000
124 11.4662 0.00000
125 11.7418 0.00000
126 11.7551 0.00000
127 11.8951 0.00000
128 11.9052 0.00000
k-point 20 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3180 2.00000
2 -45.3178 2.00000
3 -45.3169 2.00000
4 -45.3167 2.00000
5 -23.3701 2.00000
6 -23.3688 2.00000
7 -23.3672 2.00000
8 -23.3665 2.00000
9 -23.3663 2.00000
10 -23.3660 2.00000
11 -23.3604 2.00000
12 -23.3582 2.00000
13 -23.3477 2.00000
14 -23.3474 2.00000
15 -23.3466 2.00000
16 -23.3463 2.00000
17 -22.8269 2.00000
18 -22.8102 2.00000
19 -22.8084 2.00000
20 -22.8076 2.00000
21 -8.8726 2.00000
22 -8.8586 2.00000
23 -8.6826 2.00000
24 -8.6686 2.00000
25 -8.4336 2.00000
26 -8.4143 2.00000
27 -8.2564 2.00000
28 -8.2377 2.00000
29 -8.0574 2.00000
30 -8.0552 2.00000
31 -8.0353 2.00000
32 -8.0345 2.00000
33 -7.5684 2.00000
34 -7.5603 2.00000
35 -7.4614 2.00000
36 -7.4519 2.00000
37 -7.2640 2.00000
38 -7.2562 2.00000
39 -7.1423 2.00000
40 -7.1379 2.00000
41 -6.9189 2.00000
42 -6.9108 2.00000
43 -6.9067 2.00000
44 -6.9028 2.00000
45 -0.1441 2.00000
46 -0.1370 2.00000
47 -0.0018 2.00000
48 0.0051 2.00000
49 0.3791 2.00000
50 0.3837 2.00000
51 0.5401 2.00000
52 0.5463 2.00000
53 0.9812 2.00000
54 0.9882 2.00000
55 1.0132 2.00000
56 1.0212 2.00000
57 1.2836 2.00000
58 1.2902 2.00000
59 1.4093 2.00000
60 1.4155 2.00000
61 1.6560 2.00000
62 1.6628 2.00000
63 1.8130 2.00000
64 1.8209 2.00000
65 1.9274 2.00000
66 1.9341 2.00000
67 2.2134 2.00000
68 2.2186 2.00000
69 2.3152 2.00000
70 2.3189 2.00000
71 2.5163 2.00000
72 2.5181 2.00000
73 2.8260 2.00000
74 2.8326 2.00000
75 2.8539 2.00000
76 2.8592 2.00000
77 2.9741 2.00000
78 2.9750 2.00000
79 3.4497 2.00000
80 3.4558 2.00000
81 5.3323 0.00000
82 5.3364 0.00000
83 6.1083 0.00000
84 6.1135 0.00000
85 6.1188 0.00000
86 6.1260 0.00000
87 6.2643 0.00000
88 6.2690 0.00000
89 6.6767 0.00000
90 6.6818 0.00000
91 6.7517 0.00000
92 6.7602 0.00000
93 7.5971 0.00000
94 7.6006 0.00000
95 7.7916 0.00000
96 7.7940 0.00000
97 8.4420 0.00000
98 8.4494 0.00000
99 8.5843 0.00000
100 8.5991 0.00000
101 8.8046 0.00000
102 8.8085 0.00000
103 9.0026 0.00000
104 9.0255 0.00000
105 9.1682 0.00000
106 9.1969 0.00000
107 9.3002 0.00000
108 9.3233 0.00000
109 9.3455 0.00000
110 9.3532 0.00000
111 9.8019 0.00000
112 9.8063 0.00000
113 10.0217 0.00000
114 10.0307 0.00000
115 10.1275 0.00000
116 10.1515 0.00000
117 10.3529 0.00000
118 10.3769 0.00000
119 10.4584 0.00000
120 10.4676 0.00000
121 11.3929 0.00000
122 11.4067 0.00000
123 11.4785 0.00000
124 11.4833 0.00000
125 11.4893 0.00000
126 11.5026 0.00000
127 11.7609 0.00000
128 11.7739 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.526 45.393 -0.001 -0.002 0.002 -0.002 -0.002 0.002
45.393 52.133 -0.002 -0.002 0.002 -0.002 -0.003 0.003
-0.001 -0.002 8.262 -0.000 -0.000 11.199 -0.001 -0.000
-0.002 -0.002 -0.000 8.265 0.004 -0.001 11.204 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.205
-0.002 -0.002 11.199 -0.001 -0.000 15.201 -0.001 -0.000
-0.002 -0.003 -0.001 11.204 0.005 -0.001 15.207 0.006
0.002 0.003 -0.000 0.005 11.205 -0.000 0.006 15.208
total augmentation occupancy for first ion, spin component: 1
9.145 -4.916 -0.135 -0.256 0.128 0.050 0.102 -0.046
-4.916 3.022 0.120 0.222 -0.114 -0.041 -0.082 0.038
-0.135 0.120 3.784 0.001 -0.031 -1.049 0.008 0.013
-0.256 0.222 0.001 4.335 0.553 0.008 -1.352 -0.303
0.128 -0.114 -0.031 0.553 4.356 0.012 -0.303 -1.364
0.050 -0.041 -1.049 0.008 0.012 0.313 -0.003 -0.006
0.102 -0.082 0.008 -1.352 -0.303 -0.003 0.449 0.137
-0.046 0.038 0.013 -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 -3054.88061 -2955.78076 -3031.51942 0.00000 0.00000 -1.45949
Hartree 684.72746 737.00298 692.32464 -0.00000 -0.00000 -0.50012
E(xc) -591.86968 -591.68443 -591.80298 -0.00000 0.00000 -0.00913
Local -504.68560 -656.50382 -535.35230 0.00000 0.00000 2.08805
n-local 708.36363 709.74413 709.48277 -0.13221 -0.05511 0.01254
augment -226.19993 -226.22721 -226.48794 0.00000 0.00000 -0.00141
Kinetic 2417.02699 2416.39978 2415.90599 0.09003 -0.05705 -0.19152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2546015 -1.7861930 -2.1861029 0.0000000 0.0000000 -0.0610880
in kB -7.1116947 -5.6341927 -6.8956296 0.0000000 0.0000000 -0.1926900
external PRESSURE = -6.5471723 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
-----------------------------------------------------------------------------------------------
0.119E+02 -.117E+02 -.193E+02 -.122E+02 0.119E+02 0.194E+02 0.244E+00 -.238E+00 -.113E+00 0.109E-03 -.206E-03 -.156E-03
-.121E+02 0.138E+02 -.179E+02 0.123E+02 -.140E+02 0.180E+02 -.270E+00 0.251E+00 -.112E+00 -.139E-03 0.245E-03 -.117E-03
-.117E+02 -.109E+02 0.178E+02 0.120E+02 0.111E+02 -.179E+02 -.303E+00 -.304E+00 0.147E+00 -.115E-03 -.243E-03 0.162E-03
0.128E+02 0.131E+02 0.191E+02 -.130E+02 -.133E+02 -.192E+02 0.261E+00 0.261E+00 0.115E+00 0.145E-03 0.204E-03 0.117E-03
-.117E+02 0.109E+02 0.178E+02 0.120E+02 -.111E+02 -.179E+02 -.303E+00 0.304E+00 0.147E+00 -.115E-03 0.243E-03 0.162E-03
0.128E+02 -.131E+02 0.191E+02 -.130E+02 0.133E+02 -.192E+02 0.261E+00 -.261E+00 0.115E+00 0.145E-03 -.204E-03 0.117E-03
0.119E+02 0.117E+02 -.193E+02 -.122E+02 -.119E+02 0.194E+02 0.244E+00 0.238E+00 -.113E+00 0.109E-03 0.206E-03 -.156E-03
-.121E+02 -.138E+02 -.179E+02 0.123E+02 0.140E+02 0.180E+02 -.270E+00 -.251E+00 -.112E+00 -.139E-03 -.245E-03 -.117E-03
-.141E+02 0.262E-12 -.297E+02 0.142E+02 -.126E-13 0.299E+02 -.834E-01 0.000E+00 -.272E+00 0.389E-04 -.980E-13 -.132E-03
0.129E+02 -.162E-12 -.300E+02 -.129E+02 0.416E-14 0.303E+02 0.644E-01 0.000E+00 -.246E+00 -.305E-04 0.536E-13 -.957E-04
0.123E+02 0.240E-12 0.300E+02 -.124E+02 0.527E-14 -.303E+02 0.393E-01 0.000E+00 0.243E+00 -.823E-04 0.592E-13 0.991E-04
-.780E+01 0.108E-11 0.296E+02 0.786E+01 -.265E-14 -.299E+02 -.727E-01 0.000E+00 0.264E+00 0.737E-04 -.992E-13 0.102E-03
-.125E+01 0.233E+00 -.394E-02 0.130E+01 -.249E+00 0.235E-01 -.154E-01 0.317E-02 -.587E-02 -.777E-04 -.155E-04 -.306E-04
0.291E+01 -.723E+00 -.288E-01 -.298E+01 0.753E+00 0.231E-01 0.115E-01 -.467E-02 0.193E-02 0.870E-04 -.734E-04 0.172E-04
-.125E+01 -.233E+00 -.394E-02 0.130E+01 0.249E+00 0.235E-01 -.154E-01 -.317E-02 -.587E-02 -.777E-04 0.155E-04 -.306E-04
0.291E+01 0.723E+00 -.288E-01 -.298E+01 -.753E+00 0.231E-01 0.115E-01 0.467E-02 0.193E-02 0.870E-04 0.734E-04 0.172E-04
0.213E+02 0.761E-13 0.138E+02 -.210E+02 -.324E-13 -.137E+02 -.162E+00 0.000E+00 -.133E+00 -.111E-03 -.129E-12 -.127E-03
-.313E+02 0.254E-12 0.130E+02 0.309E+02 0.166E-14 -.129E+02 0.392E+00 0.000E+00 -.800E-01 0.102E-03 0.912E-13 -.174E-03
-.320E+02 0.122E-11 -.130E+02 0.316E+02 0.205E-13 0.129E+02 0.369E+00 0.000E+00 0.875E-01 0.277E-04 0.971E-13 0.179E-03
0.336E+02 0.126E-11 -.130E+02 -.332E+02 -.324E-13 0.129E+02 -.362E+00 0.000E+00 0.741E-01 -.135E-04 -.119E-12 0.139E-03
-----------------------------------------------------------------------------------------------
-.436E-01 0.893E-11 -.105E-02 0.711E-14 0.225E-13 0.160E-13 0.424E-01 0.000E+00 0.108E-02 0.249E-04 0.126E-12 -.236E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.013341 -0.034274 -0.020490
2.07020 4.67217 2.03869 -0.035352 0.032368 -0.016194
5.65357 0.34851 1.49040 -0.047920 -0.069655 0.036104
5.09654 9.69285 5.01949 0.026301 0.040011 0.014614
5.65357 4.67217 1.49040 -0.047920 0.069655 0.036104
5.09654 5.36919 5.01949 0.026301 -0.040011 0.014614
1.51317 9.69285 5.56779 0.013341 0.034274 -0.020490
2.07020 0.34851 2.03869 -0.035352 -0.032368 -0.016194
7.11856 2.51034 3.98833 0.002203 -0.000000 -0.023037
3.63155 7.53102 0.45924 -0.004069 -0.000000 -0.010533
0.04818 7.53102 3.06986 -0.016561 -0.000000 0.008252
3.53519 2.51034 6.59895 -0.018752 -0.000000 0.020246
0.00000 0.00000 3.52909 0.035895 -0.012796 0.013666
3.58337 0.00000 0.00000 -0.053079 0.024513 -0.003724
0.00000 5.02068 3.52909 0.035895 0.012796 0.013666
3.58337 5.02068 0.00000 -0.053079 -0.024513 -0.003724
0.29256 2.51034 0.08055 0.197628 -0.000000 -0.055838
3.23081 7.53102 3.60964 -0.025081 -0.000000 -0.014670
6.81418 7.53102 6.97764 -0.008990 -0.000000 0.010507
3.93593 2.51034 3.44855 -0.004750 -0.000000 0.017121
-----------------------------------------------------------------------------------
total drift: -0.001153 0.000000 0.000009
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7715638706 eV
energy without entropy= -127.7715638706 energy(sigma->0) = -127.77156387
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.96647494 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.53035974 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.12173142 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.50447701 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.81125127 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.85622193 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87381903 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87206129 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87090534 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87544470 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87335257 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87463571 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87450536 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87453975 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87466427 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87475006 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87446234 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -641.03518232 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.96766629 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.82891380 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22269608 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.49841003 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.54291432 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.54869543 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55122116 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55153768 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55295974 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55324739 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55329672 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55326690 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55324681 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55319717 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55336224 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55322683 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.90208991 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.68406727 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.51216892 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.86915067 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.15519959 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18217192 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21214587 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.20589494 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21306602 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21311402 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21474887 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21274420 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21419332 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21318224 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21322401 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21404428 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21275617 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 = -11.83991916
---------------------------------------------------
free energy TOTEN = -11.83991916 eV
energy without entropy = -11.83991916
----------------------------------------- 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 = -13.41577830
---------------------------------------------------
free energy TOTEN = -13.41577830 eV
energy without entropy = -13.41577830
----------------------------------------- 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 = -13.47183860
---------------------------------------------------
free energy TOTEN = -13.47183860 eV
energy without entropy = -13.47183860
----------------------------------------- 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 = -13.47903122
---------------------------------------------------
free energy TOTEN = -13.47903122 eV
energy without entropy = -13.47903122
----------------------------------------- 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 = -13.48011199
---------------------------------------------------
free energy TOTEN = -13.48011199 eV
energy without entropy = -13.48011199
----------------------------------------- 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 = -13.48027480
---------------------------------------------------
free energy TOTEN = -13.48027480 eV
energy without entropy = -13.48027480
----------------------------------------- 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 = -13.48030355
---------------------------------------------------
free energy TOTEN = -13.48030355 eV
energy without entropy = -13.48030355
----------------------------------------- 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 = -13.48030948
---------------------------------------------------
free energy TOTEN = -13.48030948 eV
energy without entropy = -13.48030948
----------------------------------------- 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 = -13.48031127
---------------------------------------------------
free energy TOTEN = -13.48031127 eV
energy without entropy = -13.48031127
----------------------------------------- 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 = -13.48031169
---------------------------------------------------
free energy TOTEN = -13.48031169 eV
energy without entropy = -13.48031169
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.961 -0.132 -0.057
dielectric tensor component 1 : 10.605 -0.047 -0.020
--------------------------------------------------------------------------------------------------------
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 = -11.86212105
---------------------------------------------------
free energy TOTEN = -11.86212105 eV
energy without entropy = -11.86212105
----------------------------------------- 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 = -13.16495596
---------------------------------------------------
free energy TOTEN = -13.16495596 eV
energy without entropy = -13.16495596
----------------------------------------- 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 = -13.21155860
---------------------------------------------------
free energy TOTEN = -13.21155860 eV
energy without entropy = -13.21155860
----------------------------------------- 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 = -13.21810389
---------------------------------------------------
free energy TOTEN = -13.21810389 eV
energy without entropy = -13.21810389
----------------------------------------- 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 = -13.21902633
---------------------------------------------------
free energy TOTEN = -13.21902633 eV
energy without entropy = -13.21902633
----------------------------------------- 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 = -13.21918399
---------------------------------------------------
free energy TOTEN = -13.21918399 eV
energy without entropy = -13.21918399
----------------------------------------- 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 = -13.21921552
---------------------------------------------------
free energy TOTEN = -13.21921552 eV
energy without entropy = -13.21921552
----------------------------------------- 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 = -13.21922284
---------------------------------------------------
free energy TOTEN = -13.21922284 eV
energy without entropy = -13.21922284
----------------------------------------- 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 = -13.21922488
---------------------------------------------------
free energy TOTEN = -13.21922488 eV
energy without entropy = -13.21922488
----------------------------------------- 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 = -13.21922549
---------------------------------------------------
free energy TOTEN = -13.21922549 eV
energy without entropy = -13.21922549
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.21922567
---------------------------------------------------
free energy TOTEN = -13.21922567 eV
energy without entropy = -13.21922567
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.21922573
---------------------------------------------------
free energy TOTEN = -13.21922573 eV
energy without entropy = -13.21922573
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
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 = -13.21922576
---------------------------------------------------
free energy TOTEN = -13.21922576 eV
energy without entropy = -13.21922576
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
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 = -13.21922576
---------------------------------------------------
free energy TOTEN = -13.21922576 eV
energy without entropy = -13.21922576
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
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 = -13.21922577
---------------------------------------------------
free energy TOTEN = -13.21922577 eV
energy without entropy = -13.21922577
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
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 = -13.21922577
---------------------------------------------------
free energy TOTEN = -13.21922577 eV
energy without entropy = -13.21922577
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.132 26.438 -0.115
dielectric tensor component 2 : -0.047 10.419 -0.041
--------------------------------------------------------------------------------------------------------
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 = -11.44535527
---------------------------------------------------
free energy TOTEN = -11.44535527 eV
energy without entropy = -11.44535527
----------------------------------------- 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 = -12.98949900
---------------------------------------------------
free energy TOTEN = -12.98949900 eV
energy without entropy = -12.98949900
----------------------------------------- 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 = -13.04178972
---------------------------------------------------
free energy TOTEN = -13.04178972 eV
energy without entropy = -13.04178972
----------------------------------------- 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 = -13.04838937
---------------------------------------------------
free energy TOTEN = -13.04838937 eV
energy without entropy = -13.04838937
----------------------------------------- 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 = -13.04938645
---------------------------------------------------
free energy TOTEN = -13.04938645 eV
energy without entropy = -13.04938645
----------------------------------------- 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 = -13.04953894
---------------------------------------------------
free energy TOTEN = -13.04953894 eV
energy without entropy = -13.04953894
----------------------------------------- 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 = -13.04956695
---------------------------------------------------
free energy TOTEN = -13.04956695 eV
energy without entropy = -13.04956695
----------------------------------------- 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 = -13.04957358
---------------------------------------------------
free energy TOTEN = -13.04957358 eV
energy without entropy = -13.04957358
----------------------------------------- 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 = -13.04957535
---------------------------------------------------
free energy TOTEN = -13.04957535 eV
energy without entropy = -13.04957535
----------------------------------------- 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 = -13.04957582
---------------------------------------------------
free energy TOTEN = -13.04957582 eV
energy without entropy = -13.04957582
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.057 -0.115 26.099
dielectric tensor component 3 : -0.020 -0.041 10.298
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.604793 0.000000 -0.020243
0.000000 10.418777 0.000000
-0.020248 0.000000 10.297882
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.83991916
---------------------------------------------------
free energy TOTEN = -11.83991916 eV
energy without entropy = -11.83991916
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60286E+00 rms(broyden)= 0.60255E+00
rms(prec ) = 0.79002E+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 = -13.41577830
---------------------------------------------------
free energy TOTEN = -13.41577830 eV
energy without entropy = -13.41577830
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30131E+00 rms(broyden)= 0.30127E+00
rms(prec ) = 0.37793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7788
1.7788
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34569137
-V(xc)+E(xc) XCENC = 0.24855332
PAW double counting = 1.40942007 -1.40993263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.44678043
---------------------------------------------------
free energy TOTEN = -12.54443105 eV
energy without entropy = -12.54443105
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10349E+00 rms(broyden)= 0.10343E+00
rms(prec ) = 0.12190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0057
1.5891 2.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07592597
-V(xc)+E(xc) XCENC = 0.91846146
PAW double counting = 4.62710002 -4.62483682
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01718525
---------------------------------------------------
free energy TOTEN = -12.17238657 eV
energy without entropy = -12.17238657
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23120E-01 rms(broyden)= 0.23075E-01
rms(prec ) = 0.27788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
0.9875 2.2553 1.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23536121
-V(xc)+E(xc) XCENC = 1.28516254
PAW double counting = 5.71561657 -5.70998393
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.11848538
---------------------------------------------------
free energy TOTEN = -12.06305142 eV
energy without entropy = -12.06305142
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13215E-01 rms(broyden)= 0.13169E-01
rms(prec ) = 0.15086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
2.6381 0.9745 1.8384 1.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27102091
-V(xc)+E(xc) XCENC = 1.33946866
PAW double counting = 5.58005317 -5.57438079
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.12221695
---------------------------------------------------
free energy TOTEN = -12.04809682 eV
energy without entropy = -12.04809682
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59561E-02 rms(broyden)= 0.59307E-02
rms(prec ) = 0.63410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
2.7481 2.3499 1.4864 1.1944 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29845613
-V(xc)+E(xc) XCENC = 1.39260801
PAW double counting = 5.46415422 -5.45838728
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13232405
---------------------------------------------------
free energy TOTEN = -12.03240524 eV
energy without entropy = -12.03240524
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16258E-02 rms(broyden)= 0.16033E-02
rms(prec ) = 0.18007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
2.9106 2.4654 1.5370 1.5370 1.0059 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30348313
-V(xc)+E(xc) XCENC = 1.40380248
PAW double counting = 5.35146504 -5.34578815
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13535589
---------------------------------------------------
free energy TOTEN = -12.02935964 eV
energy without entropy = -12.02935964
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52118E-03 rms(broyden)= 0.50727E-03
rms(prec ) = 0.58905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
3.0653 2.4715 1.7300 1.4563 1.0707 0.8252 0.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30566228
-V(xc)+E(xc) XCENC = 1.40743098
PAW double counting = 5.32451602 -5.31888079
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13593145
---------------------------------------------------
free energy TOTEN = -12.02852752 eV
energy without entropy = -12.02852752
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38485E-03 rms(broyden)= 0.38162E-03
rms(prec ) = 0.40282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
3.1160 2.4647 2.0805 1.3795 1.3795 1.0219 1.0219 0.7048
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30617427
-V(xc)+E(xc) XCENC = 1.40836812
PAW double counting = 5.32290741 -5.31727658
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13644568
---------------------------------------------------
free energy TOTEN = -12.02862101 eV
energy without entropy = -12.02862101
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15984E-03 rms(broyden)= 0.15870E-03
rms(prec ) = 0.18687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
3.2154 2.6374 2.4505 1.5834 1.4757 1.1141 1.0040 0.8107 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30616731
-V(xc)+E(xc) XCENC = 1.40841719
PAW double counting = 5.32825266 -5.32262478
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13669134
---------------------------------------------------
free energy TOTEN = -12.02881358 eV
energy without entropy = -12.02881358
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33555E-04 rms(broyden)= 0.32596E-04
rms(prec ) = 0.37374E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6113
3.1612 2.5768 2.5768 1.6592 1.4021 1.3153 1.0108 0.9135 0.8327 0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30604728
-V(xc)+E(xc) XCENC = 1.40837667
PAW double counting = 5.33059389 -5.32496679
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13675393
---------------------------------------------------
free energy TOTEN = -12.02879743 eV
energy without entropy = -12.02879743
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31958E-04 rms(broyden)= 0.31762E-04
rms(prec ) = 0.36037E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
3.2704 2.7115 2.4158 1.7060 1.4922 1.3589 1.0951 0.9260 0.9260 0.7323
0.5990
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30601587
-V(xc)+E(xc) XCENC = 1.40833982
PAW double counting = 5.33134744 -5.32571975
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13676419
---------------------------------------------------
free energy TOTEN = -12.02881255 eV
energy without entropy = -12.02881255
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11703E-04 rms(broyden)= 0.11593E-04
rms(prec ) = 0.12711E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
3.5838 2.8384 2.5036 2.1659 1.6187 1.4417 1.1565 0.9896 0.9896 0.8497
0.6859 0.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30601366
-V(xc)+E(xc) XCENC = 1.40834747
PAW double counting = 5.33120221 -5.32557489
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13652445
---------------------------------------------------
free energy TOTEN = -12.02856333 eV
energy without entropy = -12.02856333
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.90875E-05 rms(broyden)= 0.90526E-05
rms(prec ) = 0.96799E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6140
3.4220 3.0483 2.6766 2.2961 1.7543 1.4885 1.2925 1.1575 0.9527 0.9527
0.7653 0.6538 0.5223
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600895
-V(xc)+E(xc) XCENC = 1.40834704
PAW double counting = 5.33145512 -5.32582781
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13648574
---------------------------------------------------
free energy TOTEN = -12.02852033 eV
energy without entropy = -12.02852033
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26094E-05 rms(broyden)= 0.25635E-05
rms(prec ) = 0.27622E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
3.4496 2.9677 2.6608 2.3481 1.6290 1.6290 1.3897 1.2115 0.9895 0.9895
0.8166 0.7026 0.6245 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600647
-V(xc)+E(xc) XCENC = 1.40833864
PAW double counting = 5.33140805 -5.32578081
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13627818
---------------------------------------------------
free energy TOTEN = -12.02831878 eV
energy without entropy = -12.02831878
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38705E-05 rms(broyden)= 0.38599E-05
rms(prec ) = 0.40857E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
3.5973 2.9652 2.6471 2.3606 1.6907 1.6907 1.4063 1.2361 0.9764 0.9764
0.7500 0.7419 0.7419 0.5951 0.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600657
-V(xc)+E(xc) XCENC = 1.40833933
PAW double counting = 5.33138854 -5.32576135
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13627283
---------------------------------------------------
free energy TOTEN = -12.02831288 eV
energy without entropy = -12.02831288
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16291E-05 rms(broyden)= 0.16248E-05
rms(prec ) = 0.16955E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
3.7081 2.9904 2.6212 2.3628 1.7646 1.7646 1.4137 1.2307 0.9823 0.9823
0.7831 0.7831 0.7694 0.6315 0.4779 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600678
-V(xc)+E(xc) XCENC = 1.40834035
PAW double counting = 5.33138933 -5.32576216
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13619075
---------------------------------------------------
free energy TOTEN = -12.02823001 eV
energy without entropy = -12.02823001
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29012E-05 rms(broyden)= 0.29004E-05
rms(prec ) = 0.30001E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
3.6221 2.9973 2.6046 2.3920 1.9177 1.6203 1.4106 1.1890 0.9970 0.9970
0.7501 0.7501 0.8432 0.7324 0.6425 0.5035 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600684
-V(xc)+E(xc) XCENC = 1.40834057
PAW double counting = 5.33139100 -5.32576385
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13623326
---------------------------------------------------
free energy TOTEN = -12.02827238 eV
energy without entropy = -12.02827238
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16489E-05 rms(broyden)= 0.16464E-05
rms(prec ) = 0.17049E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
3.5998 3.0143 2.6413 2.3526 1.9845 1.6109 1.4192 0.9163 0.9163 1.1691
0.9877 0.9877 0.8475 0.7459 0.6578 0.5421 0.3544 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600689
-V(xc)+E(xc) XCENC = 1.40834023
PAW double counting = 5.33138342 -5.32575628
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13620228
---------------------------------------------------
free energy TOTEN = -12.02824179 eV
energy without entropy = -12.02824179
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28563E-05 rms(broyden)= 0.28555E-05
rms(prec ) = 0.29503E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
3.5992 3.0138 2.6414 2.3535 1.9836 1.6119 1.4194 0.9060 0.9060 1.1704
0.9885 0.9885 0.8490 0.7459 0.6582 0.5435 0.3585 0.0438 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600694
-V(xc)+E(xc) XCENC = 1.40834024
PAW double counting = 5.33138375 -5.32575660
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13616607
---------------------------------------------------
free energy TOTEN = -12.02820563 eV
energy without entropy = -12.02820563
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18085E-05 rms(broyden)= 0.18076E-05
rms(prec ) = 0.18596E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
3.6171 3.0124 2.6357 2.3507 2.0004 1.6166 1.4210 0.9646 0.9646 1.1682
0.9919 0.9919 0.8540 0.7468 0.6583 0.5408 0.0334 0.2809 0.2809 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600694
-V(xc)+E(xc) XCENC = 1.40834023
PAW double counting = 5.33138401 -5.32575687
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13620137
---------------------------------------------------
free energy TOTEN = -12.02824094 eV
energy without entropy = -12.02824094
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30392E-05 rms(broyden)= 0.30381E-05
rms(prec ) = 0.31204E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
3.6146 3.0139 2.6397 2.3501 1.9979 1.6165 1.4218 0.9676 0.9676 1.1673
0.9926 0.9926 0.8525 0.7455 0.6587 0.5420 0.0411 0.0411 0.3078 0.3078
0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600696
-V(xc)+E(xc) XCENC = 1.40834029
PAW double counting = 5.33138403 -5.32575687
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13615962
---------------------------------------------------
free energy TOTEN = -12.02819913 eV
energy without entropy = -12.02819913
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21469E-05 rms(broyden)= 0.21451E-05
rms(prec ) = 0.22093E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
3.5993 3.0079 2.6443 2.3457 1.9829 1.6318 1.4244 0.9483 0.9483 1.1751
0.9896 0.9896 0.8451 0.7431 0.6622 0.5474 0.3800 0.3800 0.1039 0.1039
0.0441 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600696
-V(xc)+E(xc) XCENC = 1.40834026
PAW double counting = 5.33138328 -5.32575613
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13618754
---------------------------------------------------
free energy TOTEN = -12.02822709 eV
energy without entropy = -12.02822709
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32324E-05 rms(broyden)= 0.32317E-05
rms(prec ) = 0.33141E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
3.5899 3.0012 2.6340 2.3440 1.9800 1.6285 1.4230 0.9394 0.9394 1.1766
0.9897 0.9897 0.8496 0.7437 0.6578 0.5385 0.3855 0.3855 0.1688 0.1688
0.0513 0.0513 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600694
-V(xc)+E(xc) XCENC = 1.40834023
PAW double counting = 5.33138387 -5.32575671
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13612544
---------------------------------------------------
free energy TOTEN = -12.02816499 eV
energy without entropy = -12.02816499
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23451E-05 rms(broyden)= 0.23443E-05
rms(prec ) = 0.24232E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
3.6062 3.0075 2.6360 2.3421 1.9853 1.6327 1.4236 1.1781 0.9126 0.9126
0.9874 0.9874 0.8426 0.7456 0.6637 0.5480 0.3913 0.3913 0.1579 0.1785
0.1785 0.0522 0.0522 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600694
-V(xc)+E(xc) XCENC = 1.40834023
PAW double counting = 5.33138374 -5.32575660
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13617677
---------------------------------------------------
free energy TOTEN = -12.02821633 eV
energy without entropy = -12.02821633
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33069E-05 rms(broyden)= 0.33065E-05
rms(prec ) = 0.33925E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
3.6076 2.9983 2.6205 2.2816 2.0508 1.6492 1.4174 1.1909 0.8981 0.8981
0.9816 0.9816 0.8442 0.7525 0.6625 0.5433 0.3843 0.3843 0.2754 0.2754
0.1724 0.1724 0.0503 0.0503 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600693
-V(xc)+E(xc) XCENC = 1.40834024
PAW double counting = 5.33138449 -5.32575735
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13614147
---------------------------------------------------
free energy TOTEN = -12.02818102 eV
energy without entropy = -12.02818102
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24512E-05 rms(broyden)= 0.24504E-05
rms(prec ) = 0.25466E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
3.6067 2.9946 2.6244 2.2879 2.0264 1.6509 1.4160 1.1916 0.9241 0.9241
0.9800 0.9800 0.8395 0.7582 0.6629 0.5425 0.3799 0.3799 0.2796 0.2796
0.1821 0.1821 0.1759 0.1045 0.0501 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600691
-V(xc)+E(xc) XCENC = 1.40834030
PAW double counting = 5.33138525 -5.32575812
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13614762
---------------------------------------------------
free energy TOTEN = -12.02818710 eV
energy without entropy = -12.02818710
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33969E-05 rms(broyden)= 0.33962E-05
rms(prec ) = 0.34870E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
3.6049 2.9943 2.6257 2.2888 2.0276 1.6517 1.4169 1.1913 0.9187 0.9187
0.9801 0.9801 0.8409 0.7592 0.6633 0.5439 0.3743 0.3743 0.2839 0.2839
0.1869 0.1869 0.1759 0.0210 0.0789 0.0498 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600691
-V(xc)+E(xc) XCENC = 1.40834031
PAW double counting = 5.33138523 -5.32575809
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13614630
---------------------------------------------------
free energy TOTEN = -12.02818577 eV
energy without entropy = -12.02818577
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25477E-05 rms(broyden)= 0.25445E-05
rms(prec ) = 0.26530E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
3.6066 2.9941 2.6251 2.2856 2.0312 1.6529 1.4169 1.1915 0.9256 0.9256
0.9797 0.9797 0.8400 0.7605 0.6640 0.5450 0.3761 0.3761 0.2854 0.2854
0.1848 0.1848 0.1759 0.0424 0.0715 0.0196 0.0499 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600691
-V(xc)+E(xc) XCENC = 1.40834030
PAW double counting = 5.33138525 -5.32575810
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13613768
---------------------------------------------------
free energy TOTEN = -12.02817714 eV
energy without entropy = -12.02817714
----------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37392E-05 rms(broyden)= 0.37375E-05
rms(prec ) = 0.38384E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9306
3.5995 2.9950 2.6083 2.2663 2.0741 1.6477 1.4182 1.1894 1.0488 1.0488
0.9769 0.9769 0.8468 0.7549 0.6629 0.5522 0.3924 0.3924 0.2980 0.2980
0.1665 0.1665 0.1314 0.1343 0.1754 0.0329 0.0329 0.0502 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600691
-V(xc)+E(xc) XCENC = 1.40834031
PAW double counting = 5.33138539 -5.32575825
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13617042
---------------------------------------------------
free energy TOTEN = -12.02820987 eV
energy without entropy = -12.02820987
----------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26410E-05 rms(broyden)= 0.26403E-05
rms(prec ) = 0.27563E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
3.6029 2.9960 2.6071 2.2611 2.0790 1.6465 1.4174 1.0590 1.0590 1.1893
0.9763 0.9763 0.8454 0.7551 0.6638 0.5547 0.3923 0.3923 0.2974 0.2974
0.1667 0.1667 0.1492 0.1755 0.1122 0.0496 0.0345 0.0345 0.0502 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600692
-V(xc)+E(xc) XCENC = 1.40834032
PAW double counting = 5.33138461 -5.32575747
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13612972
---------------------------------------------------
free energy TOTEN = -12.02816918 eV
energy without entropy = -12.02816918
----------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36506E-05 rms(broyden)= 0.36498E-05
rms(prec ) = 0.37638E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
3.6330 2.9952 2.5783 2.2181 2.2181 1.6402 1.4166 1.1864 1.0824 1.0824
0.9744 0.9744 0.8572 0.7556 0.6589 0.5408 0.4014 0.4014 0.2526 0.2526
0.2182 0.2182 0.1844 0.1771 0.1771 0.1760 0.0466 0.0357 0.0357 0.0502
0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600692
-V(xc)+E(xc) XCENC = 1.40834033
PAW double counting = 5.33138445 -5.32575730
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13617255
---------------------------------------------------
free energy TOTEN = -12.02821199 eV
energy without entropy = -12.02821199
----------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27791E-05 rms(broyden)= 0.27779E-05
rms(prec ) = 0.29006E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
3.6390 2.9957 2.5775 2.2205 2.2205 1.6422 1.4168 1.1864 1.0865 1.0865
0.9730 0.9730 0.8570 0.7583 0.6606 0.5442 0.4027 0.4027 0.2713 0.2713
0.1867 0.1799 0.1799 0.1918 0.1918 0.1759 0.0694 0.0369 0.0358 0.0358
0.0502 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600695
-V(xc)+E(xc) XCENC = 1.40834042
PAW double counting = 5.33138264 -5.32575551
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13612426
---------------------------------------------------
free energy TOTEN = -12.02816365 eV
energy without entropy = -12.02816365
----------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37022E-05 rms(broyden)= 0.37013E-05
rms(prec ) = 0.38166E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8435
3.6472 2.9950 2.5741 2.2320 2.2320 1.6457 1.4176 1.1856 1.0978 1.0978
0.9722 0.9722 0.8643 0.7646 0.6630 0.5492 0.4004 0.4004 0.3072 0.3072
0.1913 0.1934 0.1934 0.1834 0.1834 0.1757 0.1120 0.0754 0.0317 0.0502
0.0502 0.0358 0.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600695
-V(xc)+E(xc) XCENC = 1.40834043
PAW double counting = 5.33138288 -5.32575574
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13620305
---------------------------------------------------
free energy TOTEN = -12.02824243 eV
energy without entropy = -12.02824243
----------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29106E-05 rms(broyden)= 0.29100E-05
rms(prec ) = 0.30444E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
3.6484 2.9943 2.5722 2.2282 2.2282 1.6509 1.4170 1.1912 1.0721 1.0721
0.9687 0.9687 0.8578 0.7645 0.6654 0.5506 0.4198 0.4198 0.1957 0.2318
0.2318 0.2534 0.2534 0.2047 0.2047 0.1760 0.1522 0.1522 0.0581 0.0306
0.0502 0.0502 0.0357 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600696
-V(xc)+E(xc) XCENC = 1.40834047
PAW double counting = 5.33138271 -5.32575557
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13610674
---------------------------------------------------
free energy TOTEN = -12.02814609 eV
energy without entropy = -12.02814609
----------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36222E-05 rms(broyden)= 0.36218E-05
rms(prec ) = 0.37582E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8144
3.6359 2.9937 2.5784 2.2349 2.2349 1.6462 1.4201 1.1900 1.1009 1.1009
0.9663 0.9663 0.8553 0.7588 0.6658 0.5597 0.4329 0.4329 0.3092 0.3092
0.3333 0.3333 0.1994 0.1578 0.1578 0.1954 0.1954 0.1758 0.1145 0.0502
0.0502 0.0357 0.0357 0.0481 0.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600695
-V(xc)+E(xc) XCENC = 1.40834047
PAW double counting = 5.33138276 -5.32575562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13620763
---------------------------------------------------
free energy TOTEN = -12.02824697 eV
energy without entropy = -12.02824697
----------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30320E-05 rms(broyden)= 0.30312E-05
rms(prec ) = 0.31804E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7998
3.6257 2.9962 2.5793 2.2677 2.2166 1.6479 1.4196 1.1913 1.1317 1.1317
0.9589 0.9589 0.8625 0.7633 0.6643 0.5581 0.4656 0.4060 0.3510 0.3510
0.2498 0.2709 0.2709 0.2107 0.1606 0.1606 0.1829 0.1829 0.1756 0.1327
0.0502 0.0502 0.0357 0.0357 0.0485 0.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600699
-V(xc)+E(xc) XCENC = 1.40834046
PAW double counting = 5.33138109 -5.32575395
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13610704
---------------------------------------------------
free energy TOTEN = -12.02814644 eV
energy without entropy = -12.02814644
----------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37498E-05 rms(broyden)= 0.37489E-05
rms(prec ) = 0.38925E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7788
3.6258 2.9969 2.5819 2.2676 2.2128 1.6486 1.4196 1.1915 1.1295 1.1295
0.9592 0.9592 0.8592 0.7631 0.6650 0.5600 0.4729 0.4032 0.3517 0.3517
0.2689 0.2689 0.2531 0.2106 0.1833 0.1833 0.1608 0.1608 0.1756 0.1351
0.0486 0.0292 0.0357 0.0357 0.0170 0.0502 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600698
-V(xc)+E(xc) XCENC = 1.40834044
PAW double counting = 5.33138080 -5.32575366
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13622623
---------------------------------------------------
free energy TOTEN = -12.02826562 eV
energy without entropy = -12.02826562
----------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31213E-05 rms(broyden)= 0.31201E-05
rms(prec ) = 0.32817E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
3.6279 2.9986 2.5773 2.2743 2.2064 1.6515 1.4202 1.1925 1.1261 1.1261
0.9597 0.9597 0.8497 0.7613 0.6685 0.5719 0.4853 0.3260 0.3919 0.3538
0.3538 0.2768 0.2768 0.2037 0.1598 0.1598 0.1796 0.1796 0.1754 0.1395
0.0712 0.0712 0.0489 0.0293 0.0357 0.0357 0.0502 0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600698
-V(xc)+E(xc) XCENC = 1.40834046
PAW double counting = 5.33138076 -5.32575361
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13610584
---------------------------------------------------
free energy TOTEN = -12.02814522 eV
energy without entropy = -12.02814522
----------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38479E-05 rms(broyden)= 0.38472E-05
rms(prec ) = 0.40124E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
3.5989 2.9978 2.5604 2.3509 2.1402 1.6446 1.4251 1.1875 1.1033 1.1033
0.9609 0.9609 0.8611 0.7527 0.6620 0.5605 0.4341 0.4809 0.3990 0.3907
0.3907 0.3045 0.3045 0.2017 0.1588 0.1588 0.1665 0.1665 0.1734 0.1734
0.1755 0.1367 0.0502 0.0502 0.0357 0.0357 0.0656 0.0494 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600696
-V(xc)+E(xc) XCENC = 1.40834043
PAW double counting = 5.33138092 -5.32575378
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13625116
---------------------------------------------------
free energy TOTEN = -12.02829054 eV
energy without entropy = -12.02829054
----------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32343E-05 rms(broyden)= 0.32340E-05
rms(prec ) = 0.34233E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
3.6036 2.9967 2.5551 2.3521 2.1490 1.6473 1.4248 1.1884 1.1140 1.1140
0.9602 0.9602 0.8634 0.7561 0.6638 0.5640 0.3980 0.4783 0.3857 0.3857
0.3955 0.3021 0.3021 0.2021 0.1589 0.1589 0.1668 0.1668 0.1686 0.1686
0.1754 0.1395 0.0630 0.0502 0.0502 0.0357 0.0357 0.0683 0.0493 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600695
-V(xc)+E(xc) XCENC = 1.40834035
PAW double counting = 5.33138007 -5.32575293
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13611926
---------------------------------------------------
free energy TOTEN = -12.02815873 eV
energy without entropy = -12.02815873
----------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38847E-05 rms(broyden)= 0.38844E-05
rms(prec ) = 0.40560E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
3.6269 3.0030 2.5782 2.2494 2.2494 1.6534 1.4273 1.1930 1.0945 1.0945
0.9643 0.9322 0.8395 0.7729 0.6783 0.5862 0.4967 0.3742 0.3742 0.3950
0.3889 0.3889 0.3002 0.3002 0.2009 0.2018 0.2018 0.1594 0.1594 0.1750
0.1750 0.1755 0.1260 0.0502 0.0502 0.0357 0.0357 0.0107 0.0293 0.0829
0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600695
-V(xc)+E(xc) XCENC = 1.40834035
PAW double counting = 5.33138009 -5.32575295
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13627761
---------------------------------------------------
free energy TOTEN = -12.02831707 eV
energy without entropy = -12.02831707
----------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32541E-05 rms(broyden)= 0.32534E-05
rms(prec ) = 0.34406E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
3.6269 3.0030 2.5780 2.2500 2.2500 1.6533 1.4274 1.1930 1.0946 1.0946
0.9653 0.9310 0.8404 0.7728 0.6782 0.5862 0.4960 0.3753 0.3753 0.3949
0.3889 0.3889 0.3003 0.3003 0.2009 0.2019 0.2019 0.1594 0.1594 0.1750
0.1750 0.1755 0.1259 0.0827 0.0502 0.0502 0.0357 0.0357 0.0493 0.0293
0.0113 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600696
-V(xc)+E(xc) XCENC = 1.40834037
PAW double counting = 5.33138081 -5.32575366
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13613235
---------------------------------------------------
free energy TOTEN = -12.02817180 eV
energy without entropy = -12.02817180
----------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39100E-05 rms(broyden)= 0.39090E-05
rms(prec ) = 0.40868E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
3.6182 3.0006 2.6061 2.2433 2.2433 1.6434 1.4312 1.1899 1.1195 1.1195
0.9949 0.8753 0.8753 0.7859 0.6820 0.5919 0.4603 0.3474 0.3592 0.3592
0.4087 0.4087 0.3596 0.2955 0.2955 0.2011 0.2140 0.2140 0.1593 0.1593
0.1798 0.1798 0.1755 0.0502 0.0502 0.0357 0.0357 0.0128 0.1095 0.1095
0.0293 0.0815 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600697
-V(xc)+E(xc) XCENC = 1.40834037
PAW double counting = 5.33138074 -5.32575359
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13629969
---------------------------------------------------
free energy TOTEN = -12.02833913 eV
energy without entropy = -12.02833913
----------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32384E-05 rms(broyden)= 0.32369E-05
rms(prec ) = 0.34240E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
3.5812 3.0002 2.6333 2.3366 2.0877 1.6280 1.4317 1.1855 1.1109 1.1109
0.9805 0.9490 0.8561 0.7473 0.6768 0.5909 0.4698 0.4698 0.4395 0.3398
0.3398 0.3083 0.3083 0.2886 0.2886 0.2010 0.2725 0.2129 0.2129 0.1593
0.1593 0.1968 0.1968 0.1765 0.1331 0.1331 0.0502 0.0502 0.0357 0.0357
0.0128 0.0834 0.0293 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600699
-V(xc)+E(xc) XCENC = 1.40834039
PAW double counting = 5.33138082 -5.32575367
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13617641
---------------------------------------------------
free energy TOTEN = -12.02821586 eV
energy without entropy = -12.02821586
----------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38764E-05 rms(broyden)= 0.38755E-05
rms(prec ) = 0.40461E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
3.4599 2.9325 2.5388 2.0058 2.0058 1.3576 1.2357 1.1213 1.1213 0.7588
0.6002 0.4623 0.4623 0.3446 0.3446 0.2961 0.2961 0.3946 0.2937 0.2937
0.1959 0.2188 0.2188 0.2395 0.2395 0.1565 0.1565 0.1806 0.1688 0.1325
0.1325 0.0548 0.0475 0.0405 0.0405 0.0125 0.0125 0.0339 0.0439 0.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600700
-V(xc)+E(xc) XCENC = 1.40834038
PAW double counting = 5.33138068 -5.32575356
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13635473
---------------------------------------------------
free energy TOTEN = -12.02839422 eV
energy without entropy = -12.02839422
----------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33037E-05 rms(broyden)= 0.33032E-05
rms(prec ) = 0.34987E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6071
3.4596 2.9296 2.5507 2.0083 2.0083 1.3741 1.2252 1.1183 1.1183 0.7526
0.6248 0.4566 0.4566 0.3417 0.3417 0.3122 0.3122 0.2957 0.2957 0.3820
0.1943 0.2223 0.2223 0.1494 0.1494 0.2232 0.2232 0.1990 0.1731 0.0864
0.1291 0.1291 0.0471 0.0471 0.0455 0.0455 0.0075 0.0376 0.0376 0.0731
0.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600697
-V(xc)+E(xc) XCENC = 1.40834043
PAW double counting = 5.33138122 -5.32575407
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13625126
---------------------------------------------------
free energy TOTEN = -12.02829065 eV
energy without entropy = -12.02829065
----------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39892E-05 rms(broyden)= 0.39884E-05
rms(prec ) = 0.41589E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5914
3.4699 2.9279 2.5483 2.0079 2.0079 1.3699 1.2294 1.1254 1.1254 0.7618
0.6198 0.4607 0.4607 0.3600 0.3600 0.3797 0.2953 0.2953 0.2474 0.2474
0.1919 0.2212 0.2212 0.2242 0.2242 0.2289 0.1527 0.1527 0.1662 0.1253
0.1253 0.0828 0.0660 0.0593 0.0593 0.0662 0.0587 0.0178 0.0240 0.0240
0.0370 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600697
-V(xc)+E(xc) XCENC = 1.40834043
PAW double counting = 5.33138110 -5.32575396
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13652075
---------------------------------------------------
free energy TOTEN = -12.02856015 eV
energy without entropy = -12.02856015
----------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34087E-05 rms(broyden)= 0.34079E-05
rms(prec ) = 0.36004E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5818
3.4670 2.9279 2.5510 2.0073 2.0073 1.3751 1.2276 1.1342 1.1342 0.7626
0.6198 0.3613 0.3613 0.4598 0.4598 0.2696 0.2696 0.2952 0.2952 0.3758
0.1915 0.2181 0.2181 0.2465 0.2252 0.2252 0.1481 0.1481 0.1693 0.1237
0.1237 0.0820 0.0820 0.0861 0.0816 0.0630 0.0464 0.0464 0.0454 0.0454
0.0251 0.0068 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600698
-V(xc)+E(xc) XCENC = 1.40834046
PAW double counting = 5.33138182 -5.32575468
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13660388
---------------------------------------------------
free energy TOTEN = -12.02864325 eV
energy without entropy = -12.02864325
----------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39054E-05 rms(broyden)= 0.39050E-05
rms(prec ) = 0.40728E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
3.4681 2.9287 2.5531 2.0100 2.0100 1.3845 1.1463 1.1463 1.2104 0.7651
0.6196 0.4597 0.4597 0.3707 0.3707 0.2952 0.2952 0.3760 0.2444 0.2444
0.1809 0.2145 0.2145 0.2391 0.2391 0.2481 0.1447 0.1447 0.1694 0.1303
0.1303 0.1226 0.1226 0.1012 0.0794 0.0577 0.0446 0.0446 0.0420 0.0420
0.0002 0.0085 0.0085 0.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600698
-V(xc)+E(xc) XCENC = 1.40834047
PAW double counting = 5.33138183 -5.32575469
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13615866
---------------------------------------------------
free energy TOTEN = -12.02819803 eV
energy without entropy = -12.02819803
----------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33492E-05 rms(broyden)= 0.33482E-05
rms(prec ) = 0.35290E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4521
3.0919 2.1119 2.1119 1.6724 1.6724 0.9369 0.6488 0.4212 0.4212 0.4418
0.4418 0.3084 0.3084 0.3169 0.3169 0.2105 0.2559 0.2400 0.1879 0.1879
0.1719 0.1719 0.1441 0.1441 0.1698 0.1698 0.1448 0.1448 0.1023 0.0646
0.0638 0.0638 0.0687 0.0492 0.0360 0.0237 0.0237 0.0035 0.0089 0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600697
-V(xc)+E(xc) XCENC = 1.40834046
PAW double counting = 5.33138120 -5.32575405
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13598609
---------------------------------------------------
free energy TOTEN = -12.02802544 eV
energy without entropy = -12.02802544
----------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38715E-05 rms(broyden)= 0.38709E-05
rms(prec ) = 0.40205E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4629
3.1618 2.1438 2.1438 1.6644 1.6644 1.0670 0.5665 0.5665 0.5059 0.5059
0.4788 0.3395 0.3037 0.3037 0.2834 0.2834 0.2272 0.2250 0.2250 0.2376
0.2179 0.2179 0.1783 0.1783 0.1254 0.1254 0.1155 0.1382 0.1382 0.1295
0.1295 0.0871 0.0871 0.0556 0.0556 0.0350 0.0227 0.0106 0.0106 0.0143
0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600708
-V(xc)+E(xc) XCENC = 1.40834079
PAW double counting = 5.33138206 -5.32575493
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13612610
---------------------------------------------------
free energy TOTEN = -12.02816526 eV
energy without entropy = -12.02816526
----------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33821E-05 rms(broyden)= 0.33797E-05
rms(prec ) = 0.35415E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4734
3.1870 2.1865 2.1865 1.6828 1.4905 1.2244 0.6211 0.6211 0.6607 0.6607
0.3735 0.4450 0.3014 0.3014 0.2225 0.2695 0.2695 0.2818 0.2818 0.2760
0.2093 0.2093 0.2314 0.2045 0.2045 0.1170 0.1240 0.1240 0.1409 0.1409
0.1228 0.1228 0.0873 0.0873 0.0583 0.0553 0.0316 0.0233 0.0172 0.0101
0.0101 0.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600711
-V(xc)+E(xc) XCENC = 1.40834089
PAW double counting = 5.33138128 -5.32575414
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13600255
---------------------------------------------------
free energy TOTEN = -12.02804164 eV
energy without entropy = -12.02804164
----------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37208E-05 rms(broyden)= 0.37199E-05
rms(prec ) = 0.38690E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4799
3.2301 2.2531 2.1850 1.8135 1.3235 1.3235 0.6947 0.6947 0.5786 0.5786
0.5600 0.3855 0.3859 0.3859 0.2577 0.2577 0.2106 0.2905 0.2905 0.2581
0.2581 0.2357 0.2357 0.2353 0.2353 0.1408 0.1921 0.1589 0.1589 0.1097
0.1097 0.1070 0.1070 0.0901 0.0901 0.0648 0.0496 0.0248 0.0242 0.0242
0.0086 0.0086 0.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30600709
-V(xc)+E(xc) XCENC = 1.40834094
PAW double counting = 5.33138040 -5.32575326
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13613357
---------------------------------------------------
free energy TOTEN = -12.02817258 eV
energy without entropy = -12.02817258
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.179 -0.127 -0.058
dielectric tensor component 1 : 9.970 -0.045 -0.021
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.05675 0.00000 0.01916 ( 0.00582 0.00000 0.00045)
0.00000 0.02203 0.00000 ( 0.00000 0.00667 0.00000)
0.01917 0.00000 -0.02337 ( 0.00045 0.00000 0.00687)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00179 0.00000 0.00060
0.00000 0.00069 0.00000
0.00060 0.00000 -0.00074
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.40900 0.04638 -2.12482 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 -4.41328 0.05003 2.13380 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -4.37872 -0.05596 -2.11358 ( 0.82163 6.00000)
5.09654 9.69285 5.01949 -4.40415 -0.05281 2.13505 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -4.37872 0.05596 -2.11358 ( 0.82163 6.00000)
5.09654 5.36919 5.01949 -4.40415 0.05281 2.13505 ( 0.82156 6.00000)
1.51317 9.69285 5.56779 -4.40900 -0.04638 -2.12482 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 -4.41328 -0.05003 2.13380 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.95284 0.00000 -0.18460 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -1.96210 0.00000 0.20625 ( 0.82230 6.00000)
0.04818 7.53102 3.06986 -1.95929 0.00000 -0.20133 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -1.96362 0.00000 0.19842 ( 0.82220 6.00000)
0.00000 0.00000 3.52909 8.02892 -0.04433 0.64595 ( -0.29211 12.00000)
3.58337 0.00000 0.00000 8.02401 -0.01743 -0.68647 ( -0.29208 12.00000)
0.00000 5.02068 3.52909 8.02892 0.04433 0.64595 ( -0.29211 12.00000)
3.58337 5.02068 0.00000 8.02401 0.01743 -0.68647 ( -0.29208 12.00000)
0.29256 2.51034 0.08055 2.71398 0.00000 -0.21179 ( 1.67350 10.00000)
3.23081 7.53102 3.60964 2.69261 0.00000 0.20732 ( 1.67359 10.00000)
6.81418 7.53102 6.97764 2.69329 0.00000 -0.20473 ( 1.67367 10.00000)
3.93593 2.51034 3.44855 2.69309 0.00000 0.21131 ( 1.67367 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14931 -0.00000 0.00071
--------------------------------------------------------------------------------------------------------
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 = -11.86212096
---------------------------------------------------
free energy TOTEN = -11.86212096 eV
energy without entropy = -11.86212096
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60255E+00 rms(broyden)= 0.60200E+00
rms(prec ) = 0.79427E+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 = -13.16495597
---------------------------------------------------
free energy TOTEN = -13.16495597 eV
energy without entropy = -13.16495597
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30205E+00 rms(broyden)= 0.30196E+00
rms(prec ) = 0.37859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7640
1.7640
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35122939
-V(xc)+E(xc) XCENC = 0.24891990
PAW double counting = 1.39488560 -1.39548346
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16088468
---------------------------------------------------
free energy TOTEN = -12.26379203 eV
energy without entropy = -12.26379203
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10503E+00 rms(broyden)= 0.10493E+00
rms(prec ) = 0.12353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
1.5384 2.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06964827
-V(xc)+E(xc) XCENC = 0.90376457
PAW double counting = 4.66442724 -4.66225221
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76300000
---------------------------------------------------
free energy TOTEN = -11.92670866 eV
energy without entropy = -11.92670866
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27939E-01 rms(broyden)= 0.27865E-01
rms(prec ) = 0.32965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
1.1168 1.7326 2.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22335776
-V(xc)+E(xc) XCENC = 1.24233254
PAW double counting = 5.75922509 -5.75398773
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85129293
---------------------------------------------------
free energy TOTEN = -11.82708079 eV
energy without entropy = -11.82708079
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14254E-01 rms(broyden)= 0.14191E-01
rms(prec ) = 0.16098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7469
2.6668 1.0883 1.3556 1.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27171371
-V(xc)+E(xc) XCENC = 1.32536854
PAW double counting = 5.63547687 -5.62995795
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86449860
---------------------------------------------------
free energy TOTEN = -11.80532486 eV
energy without entropy = -11.80532486
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62117E-02 rms(broyden)= 0.61812E-02
rms(prec ) = 0.65978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
2.6808 2.4429 1.5086 1.1428 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30053199
-V(xc)+E(xc) XCENC = 1.38583384
PAW double counting = 5.48108163 -5.47538504
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87800384
---------------------------------------------------
free energy TOTEN = -11.78700540 eV
energy without entropy = -11.78700540
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15989E-02 rms(broyden)= 0.15670E-02
rms(prec ) = 0.18074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
2.9825 2.4099 1.6117 1.4487 1.0553 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30551679
-V(xc)+E(xc) XCENC = 1.39373484
PAW double counting = 5.35702012 -5.35143220
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87971217
---------------------------------------------------
free energy TOTEN = -11.78590620 eV
energy without entropy = -11.78590620
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52836E-03 rms(broyden)= 0.50932E-03
rms(prec ) = 0.59418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
3.1051 2.4846 1.7514 1.3763 1.1299 0.7872 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30802034
-V(xc)+E(xc) XCENC = 1.39836033
PAW double counting = 5.33085681 -5.32529508
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88018779
---------------------------------------------------
free energy TOTEN = -11.78428608 eV
energy without entropy = -11.78428608
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50698E-03 rms(broyden)= 0.50283E-03
rms(prec ) = 0.52695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
3.1178 2.2810 2.2810 1.3937 1.3937 1.0784 1.0784 0.6821
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30839966
-V(xc)+E(xc) XCENC = 1.39900017
PAW double counting = 5.32793537 -5.32237898
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88037476
---------------------------------------------------
free energy TOTEN = -11.78421786 eV
energy without entropy = -11.78421786
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15870E-03 rms(broyden)= 0.15636E-03
rms(prec ) = 0.18509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6895
3.4259 2.7051 2.3830 1.6132 1.4608 1.0610 1.0051 0.8906 0.6605
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30832942
-V(xc)+E(xc) XCENC = 1.39905723
PAW double counting = 5.33727713 -5.33172088
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88045554
---------------------------------------------------
free energy TOTEN = -11.78417148 eV
energy without entropy = -11.78417148
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45080E-04 rms(broyden)= 0.43604E-04
rms(prec ) = 0.47308E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6247
3.1086 2.5988 2.5988 1.6312 1.3628 1.3628 1.0092 1.0092 0.9005 0.6645
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30821582
-V(xc)+E(xc) XCENC = 1.39905936
PAW double counting = 5.33843888 -5.33288467
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88060988
---------------------------------------------------
free energy TOTEN = -11.78421212 eV
energy without entropy = -11.78421212
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46805E-04 rms(broyden)= 0.46507E-04
rms(prec ) = 0.50433E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
3.2948 2.7642 2.4540 1.7831 1.4633 1.4633 1.0620 0.9856 0.9856 0.6963
0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30816517
-V(xc)+E(xc) XCENC = 1.39895054
PAW double counting = 5.33958328 -5.33402763
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88057608
---------------------------------------------------
free energy TOTEN = -11.78423506 eV
energy without entropy = -11.78423506
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12025E-04 rms(broyden)= 0.11804E-04
rms(prec ) = 0.13003E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6089
3.5880 2.8012 2.5407 2.1192 1.5065 1.4547 1.0505 0.9823 0.9862 0.9862
0.6842 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30817066
-V(xc)+E(xc) XCENC = 1.39897201
PAW double counting = 5.33926293 -5.33370779
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88058762
---------------------------------------------------
free energy TOTEN = -11.78423113 eV
energy without entropy = -11.78423113
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13976E-04 rms(broyden)= 0.13929E-04
rms(prec ) = 0.14677E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
3.5464 2.9691 2.5413 2.3562 1.7727 1.4028 1.3437 1.0509 1.0090 1.0090
0.8356 0.6665 0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30817295
-V(xc)+E(xc) XCENC = 1.39898294
PAW double counting = 5.33938806 -5.33383310
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88059391
---------------------------------------------------
free energy TOTEN = -11.78422896 eV
energy without entropy = -11.78422896
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31036E-05 rms(broyden)= 0.30636E-05
rms(prec ) = 0.34287E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
3.4029 2.9249 2.5390 2.5081 1.9159 1.4512 1.4512 1.0469 1.0469 1.0241
0.9227 0.6864 0.6387 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30817311
-V(xc)+E(xc) XCENC = 1.39897512
PAW double counting = 5.33923662 -5.33368194
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88058767
---------------------------------------------------
free energy TOTEN = -11.78423098 eV
energy without entropy = -11.78423098
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46538E-05 rms(broyden)= 0.46509E-05
rms(prec ) = 0.50693E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
3.4869 2.9997 2.7851 2.4029 1.9901 1.4909 1.4909 1.0752 1.0752 0.9464
0.9464 0.7258 0.7258 0.6330 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30817313
-V(xc)+E(xc) XCENC = 1.39897499
PAW double counting = 5.33920752 -5.33365288
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88058754
---------------------------------------------------
free energy TOTEN = -11.78423104 eV
energy without entropy = -11.78423104
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17493E-05 rms(broyden)= 0.17394E-05
rms(prec ) = 0.19008E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
3.8378 3.0385 2.7747 2.3965 2.1300 1.5723 1.4670 1.1072 1.1072 0.9845
0.9845 0.8074 0.8074 0.6603 0.5368 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30817363
-V(xc)+E(xc) XCENC = 1.39897648
PAW double counting = 5.33919951 -5.33364493
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88058844
---------------------------------------------------
free energy TOTEN = -11.78423101 eV
energy without entropy = -11.78423101
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.606 0.000
dielectric tensor component 2 : 0.000 9.766 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00049 0.03187 0.00097 ( -0.00002 -0.00019 0.00000)
0.03186 -0.00079 0.00742 ( -0.00019 0.00005 0.00054)
0.00095 0.00745 0.00091 ( 0.00000 0.00054 0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00002 0.00101 0.00003
0.00100 -0.00002 0.00023
0.00003 0.00024 0.00003
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07543 -2.13826 -0.00249 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 0.07922 -2.13848 0.00104 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -0.07601 -2.16120 0.01794 ( 0.82163 6.00000)
5.09654 9.69285 5.01949 -0.07279 -2.14737 -0.00681 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 0.07604 -2.16110 -0.01812 ( 0.82163 6.00000)
5.09654 5.36919 5.01949 0.07276 -2.14751 0.00667 ( 0.82156 6.00000)
1.51317 9.69285 5.56779 -0.07547 -2.13817 0.00266 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 -0.07920 -2.13862 -0.00087 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.00001 -6.44719 -0.00003 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -0.00005 -6.46385 -0.00006 ( 0.82230 6.00000)
0.04818 7.53102 3.06986 0.00000 -6.46711 0.00003 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 0.00004 -6.48804 0.00006 ( 0.82220 6.00000)
0.00000 0.00000 3.52909 -0.07864 8.05539 0.81933 ( -0.29211 12.00000)
3.58337 0.00000 0.00000 -0.04951 8.07755 -0.83362 ( -0.29208 12.00000)
0.00000 5.02068 3.52909 0.07862 8.05537 -0.81933 ( -0.29211 12.00000)
3.58337 5.02068 0.00000 0.04956 8.07756 0.83363 ( -0.29208 12.00000)
0.29256 2.51034 0.08055 -0.00004 2.71868 0.00007 ( 1.67350 10.00000)
3.23081 7.53102 3.60964 0.00002 2.70176 0.00006 ( 1.67359 10.00000)
6.81418 7.53102 6.97764 0.00002 2.70305 -0.00004 ( 1.67367 10.00000)
3.93593 2.51034 3.44855 -0.00002 2.69566 -0.00008 ( 1.67367 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00000 0.04811 0.00001
--------------------------------------------------------------------------------------------------------
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 = -11.44535527
---------------------------------------------------
free energy TOTEN = -11.44535527 eV
energy without entropy = -11.44535527
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60378E+00 rms(broyden)= 0.60347E+00
rms(prec ) = 0.81274E+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 = -12.98949900
---------------------------------------------------
free energy TOTEN = -12.98949900 eV
energy without entropy = -12.98949900
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29993E+00 rms(broyden)= 0.29990E+00
rms(prec ) = 0.37900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
1.6833
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36330099
-V(xc)+E(xc) XCENC = 0.24810952
PAW double counting = 1.43365360 -1.43475641
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90152600
---------------------------------------------------
free energy TOTEN = -12.01782027 eV
energy without entropy = -12.01782027
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11083E+00 rms(broyden)= 0.11079E+00
rms(prec ) = 0.13055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7375
1.3758 2.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03662356
-V(xc)+E(xc) XCENC = 0.84958886
PAW double counting = 4.76265871 -4.76102522
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50433469
---------------------------------------------------
free energy TOTEN = -11.68973589 eV
energy without entropy = -11.68973589
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38866E-01 rms(broyden)= 0.38840E-01
rms(prec ) = 0.45805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
1.2399 1.5937 2.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21354151
-V(xc)+E(xc) XCENC = 1.16997961
PAW double counting = 5.99778409 -5.99334368
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.55383015
---------------------------------------------------
free energy TOTEN = -11.59295165 eV
energy without entropy = -11.59295165
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16443E-01 rms(broyden)= 0.16411E-01
rms(prec ) = 0.18308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7475
1.2078 1.2078 2.4600 2.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28216930
-V(xc)+E(xc) XCENC = 1.30221942
PAW double counting = 5.89427584 -5.88901656
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58040646
---------------------------------------------------
free energy TOTEN = -11.55509706 eV
energy without entropy = -11.55509706
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61631E-02 rms(broyden)= 0.61423E-02
rms(prec ) = 0.67282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
2.5870 2.5870 1.5275 1.0345 1.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30686793
-V(xc)+E(xc) XCENC = 1.36058639
PAW double counting = 5.58357784 -5.57811181
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59808119
---------------------------------------------------
free energy TOTEN = -11.53889670 eV
energy without entropy = -11.53889670
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13722E-02 rms(broyden)= 0.13515E-02
rms(prec ) = 0.16043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6892
3.0314 2.2593 1.6710 1.2255 1.1377 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31647860
-V(xc)+E(xc) XCENC = 1.37324221
PAW double counting = 5.43291000 -5.42753313
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59742890
---------------------------------------------------
free energy TOTEN = -11.53528842 eV
energy without entropy = -11.53528842
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60477E-03 rms(broyden)= 0.59546E-03
rms(prec ) = 0.64229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
3.1673 2.4109 1.8645 1.2830 1.2830 0.9516 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31903951
-V(xc)+E(xc) XCENC = 1.37812083
PAW double counting = 5.42426870 -5.41888699
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59825972
---------------------------------------------------
free energy TOTEN = -11.53379669 eV
energy without entropy = -11.53379669
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58494E-03 rms(broyden)= 0.58286E-03
rms(prec ) = 0.61902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
3.0784 2.6208 2.6208 1.5476 1.3780 1.0449 1.0449 0.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31903573
-V(xc)+E(xc) XCENC = 1.37827835
PAW double counting = 5.41792262 -5.41255242
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59842266
---------------------------------------------------
free energy TOTEN = -11.53380985 eV
energy without entropy = -11.53380985
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16823E-03 rms(broyden)= 0.16687E-03
rms(prec ) = 0.17784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6868
3.2910 2.7000 2.4657 1.6560 1.3919 1.0702 1.0367 0.8909 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31868332
-V(xc)+E(xc) XCENC = 1.37807806
PAW double counting = 5.43387843 -5.42850501
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59864941
---------------------------------------------------
free energy TOTEN = -11.53388125 eV
energy without entropy = -11.53388125
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60083E-04 rms(broyden)= 0.59370E-04
rms(prec ) = 0.62881E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
3.3114 2.7288 2.5103 1.7295 1.4176 1.2370 1.0326 1.0326 0.8400 0.6708
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31863967
-V(xc)+E(xc) XCENC = 1.37809759
PAW double counting = 5.43158460 -5.42621375
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872142
---------------------------------------------------
free energy TOTEN = -11.53389265 eV
energy without entropy = -11.53389265
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35385E-04 rms(broyden)= 0.35169E-04
rms(prec ) = 0.37283E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
3.4735 2.7933 2.5093 1.9105 1.5408 1.3269 1.0669 1.0038 1.0038 0.7186
0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31859808
-V(xc)+E(xc) XCENC = 1.37805682
PAW double counting = 5.43302121 -5.42764986
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873488
---------------------------------------------------
free energy TOTEN = -11.53390479 eV
energy without entropy = -11.53390479
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.89062E-05 rms(broyden)= 0.87346E-05
rms(prec ) = 0.94330E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
3.7794 2.8821 2.4411 2.2457 1.6231 1.3755 1.2525 1.0835 0.9414 0.9414
0.7009 0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860128
-V(xc)+E(xc) XCENC = 1.37806282
PAW double counting = 5.43305360 -5.42768255
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873558
---------------------------------------------------
free energy TOTEN = -11.53390299 eV
energy without entropy = -11.53390299
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14301E-04 rms(broyden)= 0.14285E-04
rms(prec ) = 0.15032E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6263
3.4665 2.9852 2.6529 2.3537 1.8034 1.5124 1.2538 1.1035 0.9863 0.9863
0.8287 0.6899 0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31859965
-V(xc)+E(xc) XCENC = 1.37806148
PAW double counting = 5.43311963 -5.42774893
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873444
---------------------------------------------------
free energy TOTEN = -11.53390192 eV
energy without entropy = -11.53390192
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45645E-05 rms(broyden)= 0.45548E-05
rms(prec ) = 0.48235E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6025
3.4353 3.0336 2.7868 2.3414 2.0123 1.6259 1.3471 1.1283 0.9950 0.9950
0.9462 0.7071 0.6018 0.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31859952
-V(xc)+E(xc) XCENC = 1.37805346
PAW double counting = 5.43297503 -5.42760443
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872930
---------------------------------------------------
free energy TOTEN = -11.53390475 eV
energy without entropy = -11.53390475
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52163E-05 rms(broyden)= 0.52135E-05
rms(prec ) = 0.55153E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
3.8786 3.0296 2.8064 2.2713 2.1132 1.7185 1.4073 1.1697 1.0744 0.9138
0.9138 0.8673 0.7077 0.5818 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31859953
-V(xc)+E(xc) XCENC = 1.37805439
PAW double counting = 5.43295665 -5.42758611
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872907
---------------------------------------------------
free energy TOTEN = -11.53390368 eV
energy without entropy = -11.53390368
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20484E-05 rms(broyden)= 0.20399E-05
rms(prec ) = 0.20747E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
4.0259 3.0583 2.7642 2.2650 2.2650 1.7027 1.4090 1.2404 1.0497 0.9670
0.9670 0.8428 0.7254 0.6473 0.5012 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860017
-V(xc)+E(xc) XCENC = 1.37805663
PAW double counting = 5.43296909 -5.42759857
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873110
---------------------------------------------------
free energy TOTEN = -11.53390411 eV
energy without entropy = -11.53390411
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34370E-05 rms(broyden)= 0.34353E-05
rms(prec ) = 0.35909E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
4.0731 3.0645 2.7216 2.3998 2.2099 1.7014 1.4048 1.2270 1.0350 0.9811
0.9811 0.8058 0.6908 0.6159 0.6159 0.5186 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860039
-V(xc)+E(xc) XCENC = 1.37805670
PAW double counting = 5.43295539 -5.42758490
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873007
---------------------------------------------------
free energy TOTEN = -11.53390327 eV
energy without entropy = -11.53390327
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16205E-05 rms(broyden)= 0.16183E-05
rms(prec ) = 0.16372E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
4.0609 3.0808 2.7503 2.2949 2.2949 1.7213 1.4142 1.2529 1.0265 0.9756
0.9756 0.8334 0.7061 0.6052 0.6052 0.5775 0.4123 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860037
-V(xc)+E(xc) XCENC = 1.37805659
PAW double counting = 5.43294578 -5.42757528
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873051
---------------------------------------------------
free energy TOTEN = -11.53390380 eV
energy without entropy = -11.53390380
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27797E-05 rms(broyden)= 0.27786E-05
rms(prec ) = 0.28874E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
4.0968 3.0719 2.7421 2.4141 2.2817 1.7299 1.4209 1.2622 1.0115 1.0115
0.9466 0.8414 0.7048 0.5927 0.5927 0.5774 0.4648 0.3991 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860043
-V(xc)+E(xc) XCENC = 1.37805651
PAW double counting = 5.43294214 -5.42757165
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872950
---------------------------------------------------
free energy TOTEN = -11.53390293 eV
energy without entropy = -11.53390293
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17249E-05 rms(broyden)= 0.17229E-05
rms(prec ) = 0.17396E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
4.1276 3.0863 2.7646 2.3663 2.3663 1.7231 1.4204 1.2642 1.0282 0.9855
0.9855 0.8043 0.6979 0.6135 0.6135 0.5484 0.4767 0.4767 0.3426 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860043
-V(xc)+E(xc) XCENC = 1.37805652
PAW double counting = 5.43293639 -5.42756588
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873053
---------------------------------------------------
free energy TOTEN = -11.53390394 eV
energy without entropy = -11.53390394
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24890E-05 rms(broyden)= 0.24880E-05
rms(prec ) = 0.25677E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
4.0933 3.0834 2.7608 2.3591 2.3591 1.7296 1.4164 1.2697 1.0106 0.9881
0.9881 0.7872 0.6953 0.6801 0.6801 0.5458 0.4821 0.4821 0.3693 0.1267
0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860051
-V(xc)+E(xc) XCENC = 1.37805662
PAW double counting = 5.43293608 -5.42756557
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872969
---------------------------------------------------
free energy TOTEN = -11.53390308 eV
energy without entropy = -11.53390308
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17124E-05 rms(broyden)= 0.17114E-05
rms(prec ) = 0.17304E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
4.1494 3.0770 2.7548 2.3641 2.3641 1.7369 1.4199 1.2749 0.9935 0.9935
0.9906 0.8217 0.6994 0.6375 0.6375 0.5479 0.5658 0.5658 0.3388 0.3388
0.1146 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860048
-V(xc)+E(xc) XCENC = 1.37805654
PAW double counting = 5.43293471 -5.42756420
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873067
---------------------------------------------------
free energy TOTEN = -11.53390410 eV
energy without entropy = -11.53390410
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23799E-05 rms(broyden)= 0.23789E-05
rms(prec ) = 0.24488E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
4.1517 3.0824 2.7712 2.3461 2.3461 1.7542 1.4279 1.2858 1.0101 0.9710
0.9710 0.8560 0.5778 0.5778 0.7037 0.6567 0.6567 0.5575 0.3440 0.3378
0.3378 0.0979 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860049
-V(xc)+E(xc) XCENC = 1.37805665
PAW double counting = 5.43293584 -5.42756535
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872992
---------------------------------------------------
free energy TOTEN = -11.53390327 eV
energy without entropy = -11.53390327
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17890E-05 rms(broyden)= 0.17878E-05
rms(prec ) = 0.18039E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
4.1213 3.0899 2.7779 2.3640 2.3640 1.7468 1.4116 1.2821 0.6051 0.6051
1.0198 1.0198 0.9204 0.7842 0.7842 0.7968 0.6988 0.5452 0.3098 0.3098
0.3683 0.3105 0.1531 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860051
-V(xc)+E(xc) XCENC = 1.37805665
PAW double counting = 5.43293432 -5.42756381
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873068
---------------------------------------------------
free energy TOTEN = -11.53390403 eV
energy without entropy = -11.53390403
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22601E-05 rms(broyden)= 0.22589E-05
rms(prec ) = 0.23219E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
4.2186 3.0956 2.7626 2.3900 2.3900 1.7335 1.4224 1.2823 0.6973 0.6973
1.0134 1.0134 0.9513 0.8717 0.7159 0.7159 0.7004 0.5511 0.3579 0.3579
0.3412 0.3412 0.0912 0.1431 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860048
-V(xc)+E(xc) XCENC = 1.37805659
PAW double counting = 5.43293135 -5.42756084
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872997
---------------------------------------------------
free energy TOTEN = -11.53390336 eV
energy without entropy = -11.53390336
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18608E-05 rms(broyden)= 0.18599E-05
rms(prec ) = 0.18824E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
4.1855 3.0950 2.7729 2.3826 2.3826 1.7364 1.4228 1.2867 0.7687 0.7687
1.0224 1.0224 0.9119 0.8792 0.7019 0.6957 0.6957 0.5534 0.3628 0.3628
0.3569 0.3569 0.0885 0.1192 0.1547 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860056
-V(xc)+E(xc) XCENC = 1.37805671
PAW double counting = 5.43293093 -5.42756043
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873063
---------------------------------------------------
free energy TOTEN = -11.53390397 eV
energy without entropy = -11.53390397
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22435E-05 rms(broyden)= 0.22429E-05
rms(prec ) = 0.22949E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
4.1835 3.0945 2.7726 2.3827 2.3827 1.7364 1.4227 1.2868 0.7578 0.7578
1.0222 1.0222 0.9143 0.8765 0.7019 0.6931 0.6931 0.5537 0.0296 0.3590
0.3590 0.3653 0.3653 0.0880 0.1173 0.1552 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860055
-V(xc)+E(xc) XCENC = 1.37805668
PAW double counting = 5.43293074 -5.42756024
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872966
---------------------------------------------------
free energy TOTEN = -11.53390303 eV
energy without entropy = -11.53390303
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19008E-05 rms(broyden)= 0.19001E-05
rms(prec ) = 0.19202E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
4.2102 3.0948 2.7746 2.3899 2.3899 1.7428 1.4213 1.2876 0.7849 0.7849
1.0216 1.0216 0.9297 0.8481 0.7478 0.7478 0.6991 0.5470 0.3560 0.3560
0.3266 0.3266 0.2649 0.2649 0.0297 0.2259 0.0906 0.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860055
-V(xc)+E(xc) XCENC = 1.37805668
PAW double counting = 5.43293014 -5.42755964
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873062
---------------------------------------------------
free energy TOTEN = -11.53390400 eV
energy without entropy = -11.53390400
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21693E-05 rms(broyden)= 0.21685E-05
rms(prec ) = 0.22148E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
4.2039 3.0894 2.7741 2.3884 2.3884 1.7514 1.4197 1.2950 0.7814 0.7814
1.0223 1.0223 0.8895 0.8895 0.7583 0.7583 0.6998 0.5462 0.4265 0.4265
0.3026 0.3026 0.3556 0.3556 0.0258 0.2312 0.0902 0.1362 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860055
-V(xc)+E(xc) XCENC = 1.37805673
PAW double counting = 5.43293081 -5.42756031
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872992
---------------------------------------------------
free energy TOTEN = -11.53390324 eV
energy without entropy = -11.53390324
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19089E-05 rms(broyden)= 0.19082E-05
rms(prec ) = 0.19245E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0326
4.1902 3.1103 2.7987 2.3702 2.3702 1.7483 1.4137 0.8221 0.8221 1.2838
1.0259 1.0259 0.7976 0.7976 0.8898 0.8367 0.6982 0.5578 0.5578 0.5392
0.3298 0.3298 0.3835 0.3835 0.2981 0.0260 0.1696 0.1696 0.1422 0.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860055
-V(xc)+E(xc) XCENC = 1.37805674
PAW double counting = 5.43293005 -5.42755954
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873051
---------------------------------------------------
free energy TOTEN = -11.53390382 eV
energy without entropy = -11.53390382
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21446E-05 rms(broyden)= 0.21441E-05
rms(prec ) = 0.21831E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
4.2307 3.1085 2.7436 2.4994 2.2944 1.7326 0.9066 0.9066 1.3961 1.2759
1.0304 1.0304 0.9230 0.8665 0.8665 0.6948 0.6948 0.7844 0.6883 0.5254
0.3808 0.3808 0.3709 0.3709 0.3363 0.0260 0.0903 0.2243 0.1690 0.1690
0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860054
-V(xc)+E(xc) XCENC = 1.37805669
PAW double counting = 5.43292801 -5.42755751
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872982
---------------------------------------------------
free energy TOTEN = -11.53390317 eV
energy without entropy = -11.53390317
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18986E-05 rms(broyden)= 0.18980E-05
rms(prec ) = 0.19116E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
4.2272 3.1108 2.7549 2.4747 2.3008 1.7320 0.9695 0.9695 1.3978 1.2662
0.8212 0.8212 1.0229 1.0229 0.9359 0.8445 0.8445 0.7866 0.6900 0.5299
0.4218 0.4218 0.3240 0.3240 0.3292 0.3292 0.0260 0.0903 0.2069 0.1586
0.1586 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860054
-V(xc)+E(xc) XCENC = 1.37805671
PAW double counting = 5.43292694 -5.42755645
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873055
---------------------------------------------------
free energy TOTEN = -11.53390388 eV
energy without entropy = -11.53390388
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21397E-05 rms(broyden)= 0.21392E-05
rms(prec ) = 0.21760E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
4.2672 3.0977 2.7370 2.4777 2.3085 1.7271 1.0466 1.0466 1.3948 1.2677
1.1278 1.1278 1.0265 1.0265 0.9398 0.7947 0.6905 0.6825 0.6825 0.5262
0.4538 0.4538 0.3825 0.3825 0.3148 0.3148 0.0260 0.3054 0.0903 0.1792
0.1684 0.1684 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860055
-V(xc)+E(xc) XCENC = 1.37805674
PAW double counting = 5.43292741 -5.42755692
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872996
---------------------------------------------------
free energy TOTEN = -11.53390327 eV
energy without entropy = -11.53390327
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18214E-05 rms(broyden)= 0.18208E-05
rms(prec ) = 0.18334E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
4.2872 3.0940 2.7122 2.5505 2.2789 1.7296 1.0547 1.0547 1.2045 1.2045
1.3908 1.2673 1.0306 1.0306 0.9318 0.7307 0.7307 0.7913 0.6899 0.5271
0.4548 0.4548 0.3822 0.3822 0.3181 0.3181 0.3321 0.0260 0.0903 0.2177
0.1703 0.1703 0.1394 0.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860057
-V(xc)+E(xc) XCENC = 1.37805681
PAW double counting = 5.43292683 -5.42755634
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873054
---------------------------------------------------
free energy TOTEN = -11.53390381 eV
energy without entropy = -11.53390381
----------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21663E-05 rms(broyden)= 0.21658E-05
rms(prec ) = 0.21990E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
4.3209 3.1124 2.7703 2.4832 2.3060 1.7305 1.3891 1.3891 1.0553 1.0553
1.4010 1.2692 1.0373 1.0373 0.8932 0.8932 0.7009 0.7009 0.6980 0.4867
0.4867 0.5394 0.3987 0.3987 0.3409 0.3409 0.3796 0.3796 0.0260 0.2294
0.0903 0.1695 0.1695 0.1404 0.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860058
-V(xc)+E(xc) XCENC = 1.37805685
PAW double counting = 5.43292480 -5.42755431
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873015
---------------------------------------------------
free energy TOTEN = -11.53390339 eV
energy without entropy = -11.53390339
----------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18082E-05 rms(broyden)= 0.18077E-05
rms(prec ) = 0.18200E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9928
4.2942 3.1255 2.7772 2.5762 2.2639 1.7156 1.4240 1.4240 1.0449 1.0449
1.3580 1.3580 1.0646 1.0646 0.9199 0.8525 0.8525 0.7900 0.6812 0.5320
0.5320 0.5138 0.4508 0.4508 0.3305 0.3305 0.3484 0.3484 0.3229 0.0260
0.0903 0.2210 0.1676 0.1676 0.1346 0.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860066
-V(xc)+E(xc) XCENC = 1.37805691
PAW double counting = 5.43292329 -5.42755280
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873062
---------------------------------------------------
free energy TOTEN = -11.53390388 eV
energy without entropy = -11.53390388
----------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20203E-05 rms(broyden)= 0.20200E-05
rms(prec ) = 0.20473E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
4.4128 3.1227 2.7490 2.5741 2.2510 1.7280 1.5234 1.5234 1.0294 1.0294
1.3503 1.3503 1.0510 1.0510 0.8836 0.8648 0.8237 0.8237 0.6922 0.5920
0.5920 0.5295 0.4825 0.4825 0.4140 0.4140 0.3283 0.3283 0.3486 0.0260
0.0903 0.1667 0.1667 0.1315 0.1420 0.2000 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860071
-V(xc)+E(xc) XCENC = 1.37805691
PAW double counting = 5.43291945 -5.42754896
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873015
---------------------------------------------------
free energy TOTEN = -11.53390346 eV
energy without entropy = -11.53390346
----------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18147E-05 rms(broyden)= 0.18144E-05
rms(prec ) = 0.18269E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
4.5015 3.1270 2.7768 2.5406 2.2878 1.7238 1.5573 1.5573 1.0172 1.0172
1.3435 1.3107 1.0323 1.0323 0.8854 0.8854 0.9233 0.8415 0.6940 0.5808
0.5808 0.5329 0.4922 0.4922 0.4227 0.4227 0.3296 0.3296 0.3447 0.3447
0.0260 0.0903 0.2242 0.1921 0.1674 0.1674 0.1308 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860076
-V(xc)+E(xc) XCENC = 1.37805701
PAW double counting = 5.43291964 -5.42754915
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873038
---------------------------------------------------
free energy TOTEN = -11.53390365 eV
energy without entropy = -11.53390365
----------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20535E-05 rms(broyden)= 0.20531E-05
rms(prec ) = 0.20762E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
4.3469 3.1137 2.7116 2.5136 2.2109 1.7917 1.7917 1.6662 1.0068 1.0068
1.2702 1.2702 1.1292 1.1292 1.0254 1.0254 0.9252 0.7829 0.6801 0.6834
0.6834 0.5224 0.5224 0.5058 0.3994 0.3994 0.3342 0.3342 0.3532 0.3532
0.0260 0.3093 0.0903 0.2267 0.1689 0.1689 0.1661 0.1294 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860079
-V(xc)+E(xc) XCENC = 1.37805708
PAW double counting = 5.43291863 -5.42754814
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59872998
---------------------------------------------------
free energy TOTEN = -11.53390319 eV
energy without entropy = -11.53390319
----------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18075E-05 rms(broyden)= 0.18071E-05
rms(prec ) = 0.18209E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9628
4.4144 3.1063 2.8442 2.3656 2.3656 1.8419 1.0001 1.0001 1.4845 1.4845
1.2313 1.2313 1.2846 1.2846 1.0427 1.0427 1.0177 0.9010 0.6926 0.7017
0.7017 0.5237 0.5237 0.5227 0.4174 0.4174 0.3317 0.3317 0.3726 0.3726
0.3427 0.0260 0.0903 0.2151 0.2151 0.1686 0.1686 0.1292 0.1613 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860083
-V(xc)+E(xc) XCENC = 1.37805707
PAW double counting = 5.43291763 -5.42754713
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873037
---------------------------------------------------
free energy TOTEN = -11.53390363 eV
energy without entropy = -11.53390363
----------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18879E-05 rms(broyden)= 0.18876E-05
rms(prec ) = 0.19088E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
4.4314 3.0910 2.8742 2.3941 2.3941 1.8193 1.4822 1.4822 1.2429 1.2429
1.3441 1.3441 0.9985 0.9985 1.0421 1.0421 0.9995 0.9046 0.6940 0.6958
0.6958 0.5253 0.5253 0.5251 0.4213 0.4213 0.3313 0.3313 0.3679 0.3679
0.3392 0.0260 0.0886 0.0903 0.2175 0.2175 0.1989 0.1673 0.1673 0.1305
0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31860086
-V(xc)+E(xc) XCENC = 1.37805709
PAW double counting = 5.43291716 -5.42754667
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59873002
---------------------------------------------------
free energy TOTEN = -11.53390328 eV
energy without entropy = -11.53390328
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.058 -0.115 24.091
dielectric tensor component 3 : -0.021 -0.041 9.582
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.08843 0.00000 0.00643 ( -0.00013 0.00000 -0.00005)
0.00000 -0.03202 0.00000 ( 0.00000 -0.00103 0.00000)
0.00647 0.00000 -0.07087 ( -0.00005 0.00000 0.00036)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00279 0.00000 0.00020
0.00000 -0.00101 0.00000
0.00020 0.00000 -0.00224
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06777 0.04498 -4.15499 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 2.08597 -0.04180 -4.16291 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -2.03897 -0.04037 -4.14035 ( 0.82163 6.00000)
5.09654 9.69285 5.01949 2.05523 0.05059 -4.14416 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -2.03897 0.04037 -4.14035 ( 0.82163 6.00000)
5.09654 5.36919 5.01949 2.05523 -0.05059 -4.14416 ( 0.82156 6.00000)
1.51317 9.69285 5.56779 -2.06777 -0.04498 -4.15499 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 2.08597 0.04180 -4.16291 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.02981 0.00000 -2.22352 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -0.01617 0.00000 -2.21111 ( 0.82230 6.00000)
0.04818 7.53102 3.06986 0.02050 0.00000 -2.20974 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -0.02217 0.00000 -2.21586 ( 0.82220 6.00000)
0.00000 0.00000 3.52909 -0.85763 -1.11543 7.79141 ( -0.29211 12.00000)
3.58337 0.00000 0.00000 0.82898 1.11650 7.79340 ( -0.29208 12.00000)
0.00000 5.02068 3.52909 -0.85763 1.11543 7.79141 ( -0.29211 12.00000)
3.58337 5.02068 0.00000 0.82898 -1.11650 7.79340 ( -0.29208 12.00000)
0.29256 2.51034 0.08055 -0.24497 0.00000 2.74621 ( 1.67350 10.00000)
3.23081 7.53102 3.60964 0.22211 0.00000 2.72561 ( 1.67359 10.00000)
6.81418 7.53102 6.97764 -0.22430 0.00000 2.72909 ( 1.67367 10.00000)
3.93593 2.51034 3.44855 0.22448 0.00000 2.73098 ( 1.67367 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00092 0.00000 0.03646
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.970213 0.000000 -0.020788
0.000000 9.765929 0.000000
-0.020796 0.000000 9.582377
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.970213 0.000000 -0.020788
0.000000 9.765929 0.000000
-0.020796 0.000000 9.582377
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.05675 0.02203 -0.02337 0.00000 0.00000 0.01916
y 0.00000 0.00000 0.00000 0.03186 0.00745 0.00000
z 0.08843 -0.03202 -0.07087 0.00000 0.00000 0.00643
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00179 0.00069 -0.00074 0.00000 0.00000 0.00060
y 0.00000 0.00000 0.00000 0.00100 0.00024 0.00000
z 0.00279 -0.00101 -0.00224 0.00000 0.00000 0.00020
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.40153 0.04638 -2.12485
2 0.07545 -2.14062 -0.00257
3 -2.06781 0.04498 -4.15682
ion 2
1 -4.40581 0.05003 2.13376
2 0.07921 -2.14095 0.00096
3 2.08592 -0.04180 -4.16474
ion 3
1 -4.37126 -0.05596 -2.11362
2 -0.07602 -2.16356 0.01803
3 -2.03902 -0.04037 -4.14218
ion 4
1 -4.39669 -0.05281 2.13502
2 -0.07278 -2.14985 -0.00674
3 2.05519 0.05059 -4.14598
ion 5
1 -4.37126 0.05596 -2.11362
2 0.07602 -2.16356 -0.01803
3 -2.03902 0.04037 -4.14218
ion 6
1 -4.39669 0.05281 2.13502
2 0.07278 -2.14985 0.00674
3 2.05519 -0.05059 -4.14598
ion 7
1 -4.40153 -0.04638 -2.12485
2 -0.07545 -2.14062 0.00257
3 -2.06781 -0.04498 -4.15682
ion 8
1 -4.40581 -0.05003 2.13376
2 -0.07921 -2.14095 -0.00096
3 2.08592 0.04180 -4.16474
ion 9
1 -1.94537 0.00000 -0.18464
2 0.00000 -6.44959 0.00000
3 0.02977 0.00000 -2.22534
ion 10
1 -1.95464 0.00000 0.20622
2 0.00000 -6.46625 0.00000
3 -0.01621 0.00000 -2.21293
ion 11
1 -1.95182 0.00000 -0.20136
2 0.00000 -6.46952 0.00000
3 0.02045 0.00000 -2.21156
ion 12
1 -1.95616 0.00000 0.19838
2 0.00000 -6.49045 0.00000
3 -0.02222 0.00000 -2.21769
ion 13
1 8.03639 -0.04433 0.64592
2 -0.07863 8.05297 0.81933
3 -0.85768 -1.11543 7.78959
ion 14
1 8.03147 -0.01743 -0.68650
2 -0.04954 8.07515 -0.83362
3 0.82893 1.11650 7.79158
ion 15
1 8.03639 0.04433 0.64592
2 0.07863 8.05297 -0.81933
3 -0.85768 1.11543 7.78959
ion 16
1 8.03147 0.01743 -0.68650
2 0.04954 8.07515 0.83362
3 0.82893 -1.11650 7.79158
ion 17
1 2.72144 0.00000 -0.21182
2 0.00000 2.71627 0.00000
3 -0.24502 0.00000 2.74439
ion 18
1 2.70008 0.00000 0.20728
2 0.00000 2.69935 0.00000
3 0.22207 0.00000 2.72379
ion 19
1 2.70076 0.00000 -0.20477
2 0.00000 2.70064 0.00000
3 -0.22434 0.00000 2.72727
ion 20
1 2.70056 0.00000 0.21128
2 0.00000 2.69326 0.00000
3 0.22443 0.00000 2.72915
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.110 0.011 3.275
2 1.154 2.110 0.011 3.275
3 1.154 2.113 0.011 3.277
4 1.154 2.111 0.011 3.276
5 1.154 2.113 0.011 3.277
6 1.154 2.111 0.011 3.275
7 1.154 2.110 0.011 3.275
8 1.154 2.110 0.011 3.275
9 1.155 2.116 0.011 3.282
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.114 0.011 3.279
13 2.095 5.990 1.441 9.526
14 2.095 5.990 1.440 9.525
15 2.095 5.990 1.441 9.526
16 2.095 5.990 1.440 9.525
17 2.018 5.841 0.475 8.334
18 2.018 5.842 0.479 8.339
19 2.018 5.842 0.479 8.340
20 2.018 5.842 0.479 8.340
--------------------------------------------------
tot 30.30 72.68 7.80 110.78
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): 534.480
User time (sec): 530.527
System time (sec): 3.952
Elapsed time (sec): 546.268
Maximum memory used (kb): 170900.
Average memory used (kb): N/A
Minor page faults: 29389
Major page faults: 58
Voluntary context switches: 154551