vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.23 17:46:14
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 250
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 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= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.417 0.528 0.328- 8 1.98 12 2.04 20 2.05 11 2.10 7 2.13 2 3.13
2 0.474 0.523 0.493- 10 1.97 9 1.98 12 2.03 7 2.03 1 3.13
3 0.973 0.007 0.423- 12 2.03 7 2.03 8 2.07 9 2.13 10 2.14 11 2.28
4 0.072 0.073 0.989- 16 2.04 13 2.04 15 2.10 18 2.13 14 2.15 17 2.20
5 0.573 0.571 0.919- 14 1.98 18 1.98 13 2.03 16 2.03 6 3.14
6 0.548 0.554 0.085- 15 2.00 19 2.03 16 2.07 13 2.08 17 2.20 5 3.14
7 0.648 0.732 0.410- 3 2.03 2 2.03 1 2.13
8 0.152 0.851 0.331- 1 1.98 3 2.07
9 0.175 0.805 0.510- 2 1.98 3 2.13
10 0.757 0.224 0.506- 2 1.97 3 2.14
11 0.768 0.260 0.334- 21 0.97 1 2.10 3 2.28
12 0.253 0.329 0.415- 3 2.03 2 2.03 1 2.04
13 0.759 0.365 0.001- 5 2.03 4 2.04 6 2.08
14 0.280 0.280 0.902- 5 1.98 4 2.15
15 0.253 0.253 0.080- 6 2.00 4 2.10
16 0.363 0.760 1.000- 5 2.03 4 2.04 6 2.07
17 0.879 0.879 0.083- 22 1.02 6 2.20 4 2.20
18 0.864 0.864 0.904- 5 1.98 4 2.13
19 0.579 0.596 0.191- 20 1.47 6 2.03
20 0.369 0.412 0.225- 19 1.47 1 2.05
21 0.799 0.142 0.293- 11 0.97
22 0.007 0.011 0.111- 17 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.9989674581
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.9441885700)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 425.1403
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
position of ions in fractional coordinates (direct lattice)
0.416507090 0.528249240 0.328459670
0.474169920 0.522741410 0.492839610
0.973411140 0.007126080 0.422760630
0.072330490 0.073264420 0.989099600
0.572838200 0.570617080 0.918835770
0.547654460 0.554185030 0.084524090
0.648419740 0.732420300 0.410074280
0.152403800 0.850995640 0.331279740
0.174843020 0.805450670 0.509703200
0.757423990 0.223689100 0.506240460
0.768329920 0.259825300 0.334077160
0.253165500 0.329055990 0.414847680
0.759241590 0.364837740 0.000722050
0.280486470 0.280293750 0.902344410
0.253164910 0.253273700 0.079703010
0.363098150 0.759609100 0.999733480
0.878943710 0.878818270 0.083071710
0.863851940 0.864132560 0.904384110
0.579136790 0.596196110 0.190770090
0.369113980 0.412489600 0.224962540
0.798556000 0.141576410 0.292804050
0.006742930 0.010970040 0.111397890
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
21 21
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.052786637 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.052786637
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 55296
max r-space proj IRMAX = 1483 max aug-charges IRDMAX= 6007
dimension x,y,z NGX = 24 NGY = 24 NGZ = 96
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 192
support grid NGXF= 48 NGYF= 48 NGZF= 192
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.42 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.85 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 = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 30.89*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050
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= -0.513E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 1; SIGMA = 0.20 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.32 130.41
Fermi-wavevector in a.u.,A,eV,Ry = 1.206092 2.279183 19.791817 1.454658
Thomas-Fermi vector in A = 2.341769
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
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= F 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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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 17
real space projection 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 425.14
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.41650709 0.52824924 0.32845967
0.47416992 0.52274141 0.49283961
0.97341114 0.00712608 0.42276063
0.07233049 0.07326442 0.98909960
0.57283820 0.57061708 0.91883577
0.54765446 0.55418503 0.08452409
0.64841974 0.73242030 0.41007428
0.15240380 0.85099564 0.33127974
0.17484302 0.80545067 0.50970320
0.75742399 0.22368910 0.50624046
0.76832992 0.25982530 0.33407716
0.25316550 0.32905599 0.41484768
0.75924159 0.36483774 0.00072205
0.28048647 0.28029375 0.90234441
0.25316491 0.25327370 0.07970301
0.36309815 0.75960910 0.99973348
0.87894371 0.87881827 0.08307171
0.86385194 0.86413256 0.90438411
0.57913679 0.59619611 0.19077009
0.36911398 0.41248960 0.22496254
0.79855600 0.14157641 0.29280405
0.00674293 0.01097004 0.11139789
position of ions in cartesian coordinates (Angst):
1.97310654 2.50245928 6.22240193
2.24627094 2.47636720 9.33644651
4.61131139 0.03375817 8.00885709
0.34264906 0.34707334 18.73768934
2.71368922 2.70316717 17.40659809
2.59438704 2.62532412 1.60124030
3.07173938 3.46967271 7.76852449
0.72197795 4.03139612 6.27582586
0.82827859 3.81563730 9.65591354
3.58812195 1.05967566 9.59031474
3.63978628 1.23086260 6.32882072
1.19931333 1.55882707 7.85895268
3.59673241 1.72833488 0.01367865
1.32874014 1.32782717 17.09418266
1.19931053 1.19982590 1.50990885
1.72009397 3.59847340 18.93913956
4.16379367 4.16319943 1.57372614
4.09229988 4.09362925 17.13282312
2.74352734 2.82434195 3.61398456
1.74859258 1.95407461 4.26173278
3.78297538 0.67068568 5.54693514
0.03194308 0.05196804 2.11034263
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7781
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7706
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7706
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7715
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7715
maximum and minimum number of plane-waves per node : 7781 7706
maximum number of plane-waves: 7781
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 30
IXMIN= -8 IYMIN= -8 IZMIN= -30
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 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 90560. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3330. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 32688. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 61
(NGX = 48 NGY = 48 NGZ =192)
gives a total of 13725 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1404
Maximum index for augmentation-charges 2831 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.236
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1058
total energy-change (2. order) : 0.2524024E+04 (-0.6524680E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19082.32570961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.14968091
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01156284
eigenvalues EBANDS = 580.71241519
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2524.02443574 eV
energy without entropy = 2524.03599858 energy(sigma->0) = 2524.02829002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2147144E+04 (-0.2074092E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19082.32570961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.14968091
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00688357
eigenvalues EBANDS = -1566.43664370
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.88005611 eV
energy without entropy = 376.88693969 energy(sigma->0) = 376.88235064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1138
total energy-change (2. order) :-0.4781313E+03 (-0.4655321E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19082.32570961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.14968091
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01124003
eigenvalues EBANDS = -2044.58602161
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25119819 eV
energy without entropy = -101.26243822 energy(sigma->0) = -101.25494486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4281727E+02 (-0.4213512E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19082.32570961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.14968091
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01240151
eigenvalues EBANDS = -2087.40445131
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.06846641 eV
energy without entropy = -144.08086792 energy(sigma->0) = -144.07260025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1616011E+01 (-0.1604381E+01)
number of electron 169.9999839 magnetization
augmentation part 56.9366205 magnetization
Broyden mixing:
rms(total) = 0.28612E+01 rms(broyden)= 0.28575E+01
rms(prec ) = 0.31550E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19082.32570961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 735.14968091
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01253849
eigenvalues EBANDS = -2089.02059925
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.68447737 eV
energy without entropy = -145.69701586 energy(sigma->0) = -145.68865686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2286663E+02 (-0.8363279E+01)
number of electron 169.9999875 magnetization
augmentation part 54.0977155 magnetization
Broyden mixing:
rms(total) = 0.10997E+01 rms(broyden)= 0.10972E+01
rms(prec ) = 0.11384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19262.53328215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.96940734
PAW double counting = 16424.13715376 -16656.54904375
entropy T*S EENTRO = 0.01164562
eigenvalues EBANDS = -1915.93874496
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.81785224 eV
energy without entropy = -122.82949787 energy(sigma->0) = -122.82173412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2473140E+00 (-0.1079471E+01)
number of electron 169.9999866 magnetization
augmentation part 54.0276143 magnetization
Broyden mixing:
rms(total) = 0.67332E+00 rms(broyden)= 0.67282E+00
rms(prec ) = 0.71840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
1.2077 1.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19265.87919703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.51087811
PAW double counting = 17895.58763429 -18131.70553901
entropy T*S EENTRO = -0.02778677
eigenvalues EBANDS = -1908.63616770
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.06516620 eV
energy without entropy = -123.03737943 energy(sigma->0) = -123.05590394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1762
total energy-change (2. order) :-0.6819586E-01 (-0.3063835E+00)
number of electron 169.9999868 magnetization
augmentation part 54.2680623 magnetization
Broyden mixing:
rms(total) = 0.44559E+00 rms(broyden)= 0.44493E+00
rms(prec ) = 0.49894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
1.9954 1.0296 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19247.83992866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.66794676
PAW double counting = 18928.78999669 -19170.32706762
entropy T*S EENTRO = 0.02034452
eigenvalues EBANDS = -1920.52966564
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.13336206 eV
energy without entropy = -123.15370658 energy(sigma->0) = -123.14014356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2850157E+00 (-0.6079689E-01)
number of electron 169.9999867 magnetization
augmentation part 54.2731380 magnetization
Broyden mixing:
rms(total) = 0.20144E+00 rms(broyden)= 0.20133E+00
rms(prec ) = 0.23994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.3780 0.8636 0.8636 0.7836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19258.12658865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.89948866
PAW double counting = 19697.37316577 -19941.50671505
entropy T*S EENTRO = 0.02078676
eigenvalues EBANDS = -1907.59349576
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.84834637 eV
energy without entropy = -122.86913313 energy(sigma->0) = -122.85527529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1111898E+00 (-0.3429882E-01)
number of electron 169.9999867 magnetization
augmentation part 54.1430883 magnetization
Broyden mixing:
rms(total) = 0.59447E-01 rms(broyden)= 0.58969E-01
rms(prec ) = 0.74869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
2.3556 0.8933 0.8933 0.9596 0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19273.80352928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.50641225
PAW double counting = 19968.58870291 -20213.03174567
entropy T*S EENTRO = -0.00054319
eigenvalues EBANDS = -1892.08146549
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.73715656 eV
energy without entropy = -122.73661337 energy(sigma->0) = -122.73697550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.5274746E-02 (-0.9814283E-02)
number of electron 169.9999867 magnetization
augmentation part 54.1229695 magnetization
Broyden mixing:
rms(total) = 0.49482E-01 rms(broyden)= 0.49381E-01
rms(prec ) = 0.57012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
2.3309 1.0522 1.0522 0.6561 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19276.85156697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.51878024
PAW double counting = 19955.13628253 -20199.70081478
entropy T*S EENTRO = -0.00892722
eigenvalues EBANDS = -1888.92119701
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74243130 eV
energy without entropy = -122.73350408 energy(sigma->0) = -122.73945556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2427342E-04 (-0.1871050E-02)
number of electron 169.9999868 magnetization
augmentation part 54.1178801 magnetization
Broyden mixing:
rms(total) = 0.27134E-01 rms(broyden)= 0.27123E-01
rms(prec ) = 0.35562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.3008 2.3008 0.6436 0.9840 0.9840 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19280.48683063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55649153
PAW double counting = 19921.97794507 -20166.69565750
entropy T*S EENTRO = -0.00807923
eigenvalues EBANDS = -1885.17128817
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74240703 eV
energy without entropy = -122.73432780 energy(sigma->0) = -122.73971396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1412168E-02 (-0.6640620E-03)
number of electron 169.9999867 magnetization
augmentation part 54.1072771 magnetization
Broyden mixing:
rms(total) = 0.26998E-01 rms(broyden)= 0.26680E-01
rms(prec ) = 0.35854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.2959 1.6993 1.0696 1.0696 0.8813 0.8813 0.9994 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19285.82891460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.54374281
PAW double counting = 19886.34408652 -20131.38243769
entropy T*S EENTRO = -0.01913769
eigenvalues EBANDS = -1879.48617045
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74381920 eV
energy without entropy = -122.72468151 energy(sigma->0) = -122.73743997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.2947363E-03 (-0.3853815E-03)
number of electron 169.9999868 magnetization
augmentation part 54.1268912 magnetization
Broyden mixing:
rms(total) = 0.22063E-01 rms(broyden)= 0.21817E-01
rms(prec ) = 0.28568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.3077 2.3077 1.0546 1.0546 1.0336 0.8778 0.8778 0.6777 0.4741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19285.61925787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.55309164
PAW double counting = 19902.70412088 -20147.74173138
entropy T*S EENTRO = -0.00796520
eigenvalues EBANDS = -1879.71679443
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74352446 eV
energy without entropy = -122.73555926 energy(sigma->0) = -122.74086940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6040494E-03 (-0.1713407E-03)
number of electron 169.9999867 magnetization
augmentation part 54.1021312 magnetization
Broyden mixing:
rms(total) = 0.25173E-01 rms(broyden)= 0.24955E-01
rms(prec ) = 0.32759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
2.3410 2.1458 1.3485 1.3485 0.9108 0.9108 0.9758 0.9758 0.6495 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19288.38464082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.59187805
PAW double counting = 19900.09464957 -20145.14917835
entropy T*S EENTRO = -0.01849214
eigenvalues EBANDS = -1876.96335672
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74412851 eV
energy without entropy = -122.72563637 energy(sigma->0) = -122.73796447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1294
total energy-change (2. order) : 0.2283801E-03 (-0.9788982E-04)
number of electron 169.9999867 magnetization
augmentation part 54.1136231 magnetization
Broyden mixing:
rms(total) = 0.59785E-02 rms(broyden)= 0.58167E-02
rms(prec ) = 0.79804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.7855 2.3319 1.0438 1.0438 1.2336 1.0728 1.0728 0.9372 0.9372 0.6505
0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19289.93473291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.59531186
PAW double counting = 19899.86236877 -20144.92233646
entropy T*S EENTRO = -0.01331296
eigenvalues EBANDS = -1875.41621033
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74390013 eV
energy without entropy = -122.73058718 energy(sigma->0) = -122.73946248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1274
total energy-change (2. order) :-0.4976634E-03 (-0.5292127E-04)
number of electron 169.9999867 magnetization
augmentation part 54.1166518 magnetization
Broyden mixing:
rms(total) = 0.28107E-02 rms(broyden)= 0.27456E-02
rms(prec ) = 0.42578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.9157 2.3942 1.4516 1.2258 1.2258 0.9252 0.9252 1.0252 1.0252 0.8003
0.6486 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19291.47392777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.59786373
PAW double counting = 19895.83609844 -20140.90553104
entropy T*S EENTRO = -0.01250084
eigenvalues EBANDS = -1873.87141221
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74439780 eV
energy without entropy = -122.73189695 energy(sigma->0) = -122.74023085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4548491E-03 (-0.1572674E-04)
number of electron 169.9999867 magnetization
augmentation part 54.1174316 magnetization
Broyden mixing:
rms(total) = 0.29582E-02 rms(broyden)= 0.29530E-02
rms(prec ) = 0.37923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
3.6261 2.3392 2.1727 1.1784 1.1784 1.0999 0.9381 0.9381 0.9620 0.9620
0.6483 0.7928 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19292.51934822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.60158172
PAW double counting = 19893.56302763 -20138.60112411
entropy T*S EENTRO = -0.01250160
eigenvalues EBANDS = -1872.86149996
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74485264 eV
energy without entropy = -122.73235104 energy(sigma->0) = -122.74068544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3038007E-03 (-0.6829761E-05)
number of electron 169.9999867 magnetization
augmentation part 54.1162365 magnetization
Broyden mixing:
rms(total) = 0.10579E-02 rms(broyden)= 0.10469E-02
rms(prec ) = 0.13743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
4.6841 2.4095 2.4095 1.1879 1.1879 1.1861 1.1861 0.9446 0.9446 0.9795
0.9795 0.6476 0.7956 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19293.40677170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.60887950
PAW double counting = 19894.80262776 -20139.81612785
entropy T*S EENTRO = -0.01291003
eigenvalues EBANDS = -1872.00586603
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74515645 eV
energy without entropy = -122.73224641 energy(sigma->0) = -122.74085310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1172581E-03 (-0.3142669E-05)
number of electron 169.9999867 magnetization
augmentation part 54.1166038 magnetization
Broyden mixing:
rms(total) = 0.10138E-02 rms(broyden)= 0.10106E-02
rms(prec ) = 0.12871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
5.2725 2.5054 2.3168 1.6635 1.1623 1.1623 0.9325 0.9325 0.9659 0.9659
0.9122 0.9122 0.6483 0.8034 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19293.87358232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.61180447
PAW double counting = 19895.31789747 -20140.32227857
entropy T*S EENTRO = -0.01261846
eigenvalues EBANDS = -1871.55150819
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74527370 eV
energy without entropy = -122.73265525 energy(sigma->0) = -122.74106755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1938780E-04 (-0.5557803E-06)
number of electron 169.9999867 magnetization
augmentation part 54.1161508 magnetization
Broyden mixing:
rms(total) = 0.38284E-03 rms(broyden)= 0.37469E-03
rms(prec ) = 0.43422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
6.0681 2.7563 2.2560 2.0514 1.1030 1.1030 1.2074 1.2074 0.9297 0.9297
0.9839 0.9839 0.8268 0.8268 0.6475 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19293.97908040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.61219643
PAW double counting = 19895.64360019 -20140.64623340
entropy T*S EENTRO = -0.01287566
eigenvalues EBANDS = -1871.44791215
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74529309 eV
energy without entropy = -122.73241743 energy(sigma->0) = -122.74100120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1095650E-04 (-0.3514554E-06)
number of electron 169.9999867 magnetization
augmentation part 54.1162198 magnetization
Broyden mixing:
rms(total) = 0.20863E-03 rms(broyden)= 0.20812E-03
rms(prec ) = 0.24068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
6.3086 2.8911 2.4839 1.9549 1.5151 1.1477 1.1477 0.9385 0.9385 0.9509
0.9509 0.9800 0.9800 0.6473 0.8020 0.8020 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19294.02933922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.61202912
PAW double counting = 19896.04226966 -20141.04485503
entropy T*S EENTRO = -0.01286812
eigenvalues EBANDS = -1871.39755236
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74530405 eV
energy without entropy = -122.73243593 energy(sigma->0) = -122.74101467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2014971E-05 (-0.1710766E-06)
number of electron 169.9999867 magnetization
augmentation part 54.1162198 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 323.50989953
Ewald energy TEWEN = 2780.30630189
-Hartree energ DENC = -19294.03707703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.61192033
PAW double counting = 19896.18220540 -20141.18497864
entropy T*S EENTRO = -0.01280788
eigenvalues EBANDS = -1871.38958014
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.74530606 eV
energy without entropy = -122.73249818 energy(sigma->0) = -122.74103677
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
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16 -74.0595 17 -73.8245 18 -73.4618 19 -75.0972 20 -74.8187
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 323.50990 323.50990 323.50990
Ewald 10369.81286 10339.90669-17929.44062 155.08826 41.15851 -106.94222
Hartree 15564.94001 15528.67425-11799.51806 76.72670 6.32072 -67.33573
E(xc) -853.14249 -853.05833 -852.59925 0.42792 0.30695 -0.05574
Local -29048.77922-28979.30611 26655.82116 -207.76028 -42.68670 164.39887
n-local 10.58953 11.15587 16.03807 2.07663 1.64545 -1.86600
augment 1194.23069 1193.88290 1191.08779 -2.06296 -0.25044 1.36068
Kinetic 2427.28412 2423.93921 2389.37211 -26.08315 -7.46928 9.75343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5546123 -11.2956158 -5.7289146 -1.5868723 -0.9747818 -0.6867066
in kB -43.5445369 -42.5684866 -21.5899008 -5.9802627 -3.6735480 -2.5879121
external PRESSURE = -35.9009747 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 425.14
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.944188570 0.000000000 0.000000000 0.052786637
length of vectors
4.737270000 4.737270000 18.944188570 0.211092042 0.211092042 0.052786637
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.877E+01 -.132E+02 -.506E+02 0.387E+01 0.163E+02 0.512E+02 0.490E+01 -.307E+01 -.686E+00 0.388E-03 0.672E-03 0.129E-01
-.321E+02 0.639E+01 -.230E+04 0.318E+02 -.644E+01 0.230E+04 0.333E+00 0.266E-01 0.579E+01 0.295E-03 -.130E-03 0.717E-02
0.300E+02 0.130E+01 -.127E+04 -.275E+02 -.365E+01 0.127E+04 -.247E+01 0.235E+01 0.198E+01 -.446E-04 0.170E-03 0.815E-02
0.126E+02 0.912E+01 0.129E+04 -.107E+02 -.736E+01 -.129E+04 -.154E+01 -.144E+01 -.240E+01 -.861E-04 -.567E-04 -.749E-02
-.162E+02 -.119E+02 0.228E+04 0.156E+02 0.115E+02 -.228E+04 0.492E+00 0.429E+00 -.533E+01 0.108E-03 0.428E-04 -.591E-02
-.463E+02 -.383E+02 0.620E+02 0.410E+02 0.332E+02 -.621E+02 0.543E+01 0.516E+01 0.211E+00 0.140E-03 -.576E-04 -.127E-01
-.444E+02 -.607E+02 -.424E+03 0.439E+02 0.642E+02 0.418E+03 0.601E+00 -.358E+01 0.559E+01 0.219E-03 -.686E-04 0.414E-02
0.605E+02 -.802E+02 0.816E+02 -.682E+02 0.915E+02 -.971E+02 0.765E+01 -.113E+02 0.154E+02 -.144E-03 0.640E-04 0.456E-02
0.626E+02 -.580E+02 -.107E+04 -.737E+02 0.683E+02 0.109E+04 0.112E+02 -.104E+02 -.184E+02 0.606E-03 -.609E-03 0.187E-02
-.533E+02 0.584E+02 -.104E+04 0.640E+02 -.699E+02 0.106E+04 -.108E+02 0.116E+02 -.172E+02 -.635E-03 0.661E-03 0.185E-02
-.641E+02 0.336E+02 -.187E+02 0.689E+02 -.169E+02 0.419E+02 -.490E+01 -.166E+02 -.230E+02 -.305E-04 0.156E-03 0.475E-02
0.504E+02 0.502E+02 -.497E+03 -.543E+02 -.519E+02 0.497E+03 0.388E+01 0.170E+01 0.168E+00 -.504E-04 -.120E-03 0.395E-02
-.505E+02 0.483E+02 0.450E+03 0.518E+02 -.521E+02 -.447E+03 -.127E+01 0.402E+01 -.290E+01 0.138E-03 0.627E-04 -.346E-02
0.603E+02 0.601E+02 0.105E+04 -.712E+02 -.710E+02 -.107E+04 0.109E+02 0.109E+02 0.177E+02 0.108E-03 0.111E-03 -.232E-02
0.564E+02 0.604E+02 -.397E+02 -.636E+02 -.680E+02 0.512E+02 0.719E+01 0.753E+01 -.114E+02 -.217E-03 -.240E-03 -.415E-02
0.480E+02 -.504E+02 0.462E+03 -.519E+02 0.516E+02 -.460E+03 0.411E+01 -.117E+01 -.206E+01 0.727E-04 0.139E-03 -.345E-02
-.909E+01 -.987E+01 -.396E+02 -.260E+01 -.287E+01 0.300E+02 0.117E+02 0.127E+02 0.929E+01 -.119E-03 -.125E-03 -.384E-02
-.535E+02 -.543E+02 0.104E+04 0.640E+02 0.649E+02 -.106E+04 -.107E+02 -.107E+02 0.182E+02 -.161E-03 -.156E-03 -.228E-02
-.148E+03 -.132E+03 -.608E+02 0.173E+03 0.154E+03 0.680E+02 -.245E+02 -.218E+02 -.698E+01 0.128E-02 0.124E-02 -.107E-02
0.157E+03 0.160E+03 0.744E+02 -.181E+03 -.185E+03 -.812E+02 0.245E+02 0.250E+02 0.670E+01 -.780E-03 -.547E-03 0.185E-02
-.148E+02 0.489E+02 0.799E+02 0.162E+02 -.538E+02 -.869E+02 -.138E+01 0.480E+01 0.669E+01 0.394E-04 0.681E-04 0.861E-03
-.280E+02 -.303E+02 -.654E+02 0.313E+02 0.337E+02 0.692E+02 -.398E+01 -.410E+01 -.348E+01 -.899E-04 -.902E-04 -.662E-03
-----------------------------------------------------------------------------------------------
-.314E+02 -.213E+01 0.607E+01 0.142E-13 -.121E-12 0.179E-11 0.314E+02 0.214E+01 -.608E+01 0.104E-02 0.119E-02 0.470E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.97311 2.50246 6.22240 0.002963 0.044727 -0.130097
2.24627 2.47637 9.33645 0.000137 -0.019869 0.027290
4.61131 0.03376 8.00886 0.028180 0.004059 -0.079220
0.34265 0.34707 18.73769 0.292248 0.309991 0.027018
2.71369 2.70317 17.40660 -0.067238 -0.041646 0.025066
2.59439 2.62532 1.60124 0.085409 0.071613 0.040172
3.07174 3.46967 7.76852 0.012677 -0.056727 0.003320
0.72198 4.03140 6.27583 -0.033569 0.035395 -0.142160
0.82828 3.81564 9.65591 0.039724 -0.037728 0.278869
3.58812 1.05968 9.59031 -0.048117 0.052077 0.204107
3.63979 1.23086 6.32882 -0.033977 0.130481 0.204802
1.19931 1.55883 7.85895 0.050165 0.001175 0.028765
3.59673 1.72833 0.01368 0.076914 0.257394 0.015641
1.32874 1.32783 17.09418 0.011447 0.013981 -0.207590
1.19931 1.19983 1.50991 0.003267 -0.021105 0.078262
1.72009 3.59847 18.93914 0.245675 0.098972 0.044232
4.16379 4.16320 1.57373 -0.001150 -0.019837 -0.314504
4.09230 4.09363 17.13282 -0.102236 -0.089512 -0.114879
2.74353 2.82434 3.61398 0.071361 0.107391 0.206403
1.74859 1.95407 4.26173 0.005887 -0.034627 -0.074398
3.78298 0.67069 5.54694 0.008250 -0.138496 -0.349497
0.03194 0.05197 2.11034 -0.648016 -0.667712 0.228397
-----------------------------------------------------------------------------------
total drift: 0.008372 0.007508 -0.000607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.7453060625 eV
energy without entropy= -122.7324981776 energy(sigma->0) = -122.74103677
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.6 %
volume of typ 2: 5.4 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.830 0.858 10.150 11.839
2 0.884 0.894 10.117 11.895
3 0.780 0.834 10.167 11.781
4 0.781 0.833 10.166 11.779
5 0.887 0.888 10.113 11.889
6 0.828 0.827 10.137 11.791
7 1.260 2.861 0.003 4.125
8 1.269 2.803 0.003 4.075
9 1.276 2.764 0.004 4.044
10 1.275 2.766 0.003 4.044
11 1.253 2.898 0.008 4.159
12 1.258 2.880 0.004 4.142
13 1.261 2.864 0.004 4.128
14 1.278 2.758 0.003 4.039
15 1.264 2.810 0.003 4.078
16 1.260 2.867 0.004 4.131
17 1.246 2.881 0.006 4.132
18 1.277 2.762 0.003 4.043
19 1.295 2.707 0.013 4.016
20 1.299 2.700 0.013 4.012
21 0.153 0.006 0.000 0.160
22 0.134 0.005 0.000 0.139
--------------------------------------------------
tot 23.05 44.47 60.93 128.44
total amount of memory used by VASP MPI-rank0 90560. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3330. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 32688. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 133.444
User time (sec): 112.345
System time (sec): 21.098
Elapsed time (sec): 133.736
Maximum memory used (kb): 697856.
Average memory used (kb): N/A
Minor page faults: 261889
Major page faults: 0
Voluntary context switches: 7859