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 20:30:31
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 0.416 0.533 0.327- 8 1.98 11 2.07 12 2.07 20 2.09 7 2.18 2 3.19
2 0.469 0.523 0.490- 10 1.97 9 1.98 7 2.03 12 2.04 1 3.19
3 0.975 0.008 0.422- 12 2.03 7 2.03 8 2.10 9 2.16 10 2.19 11 2.34
4 0.048 0.049 0.990- 16 2.05 13 2.05 18 2.13 17 2.15 14 2.19 15 2.20
5 0.557 0.560 0.922- 14 1.98 18 2.00 16 2.05 13 2.05 6 3.21
6 0.561 0.561 0.087- 17 2.06 19 2.10 13 2.10 16 2.10 15 2.15 5 3.21
7 0.648 0.733 0.410- 3 2.03 2 2.03 1 2.18
8 0.148 0.853 0.330- 1 1.98 3 2.10
9 0.173 0.809 0.509- 2 1.98 3 2.16
10 0.755 0.226 0.505- 2 1.97 3 2.19
11 0.759 0.265 0.334- 21 1.03 1 2.07 3 2.34
12 0.250 0.334 0.413- 3 2.03 2 2.04 1 2.07
13 0.750 0.358 0.003- 4 2.05 5 2.05 6 2.10
14 0.264 0.268 0.906- 5 1.98 4 2.19
15 0.243 0.238 0.082- 22 1.09 6 2.15 4 2.20
16 0.358 0.752 0.003- 5 2.05 4 2.05 6 2.10
17 0.869 0.865 0.081- 6 2.06 4 2.15
18 0.850 0.853 0.905- 5 2.00 4 2.13
19 0.599 0.583 0.194- 20 1.45 6 2.10
20 0.395 0.396 0.226- 19 1.45 1 2.09
21 0.788 0.158 0.289- 11 1.03
22 0.088 0.094 0.103- 15 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.1195914820
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.5156171400)
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 : 437.9642
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 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
position of ions in fractional coordinates (direct lattice)
0.415853790 0.532736230 0.327424650
0.468924580 0.523110660 0.490287020
0.974526680 0.007502630 0.422076150
0.048491940 0.049130330 0.990245610
0.556684160 0.560076430 0.922473220
0.561093390 0.561131630 0.086911350
0.647873470 0.733145270 0.410391220
0.148473910 0.853152130 0.330241560
0.173362140 0.809460120 0.509267430
0.754703710 0.226216150 0.504986280
0.759402740 0.264767180 0.334276550
0.249910590 0.334090090 0.412924530
0.749584040 0.357861700 0.002899970
0.264161510 0.268342140 0.906442890
0.242637610 0.237868680 0.081542890
0.358061200 0.751628160 0.003085050
0.869442460 0.865294830 0.080927860
0.850333090 0.853141960 0.904534120
0.599231290 0.583430930 0.193819760
0.395488380 0.395826880 0.225791100
0.788019960 0.157948140 0.288920670
0.087573140 0.093955260 0.103165350
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 0.051241013 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.051241013
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 = 1441 max aug-charges IRDMAX= 5837
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, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.36 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 31.83*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. = 19.91 134.34
Fermi-wavevector in a.u.,A,eV,Ry = 1.194203 2.256717 19.403563 1.426122
Thomas-Fermi vector in A = 2.330199
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 : 437.96
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 19.515617140 0.000000000 0.000000000 0.051241013
length of vectors
4.737270000 4.737270000 19.515617140 0.211092042 0.211092042 0.051241013
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)
0.41585379 0.53273623 0.32742465
0.46892458 0.52311066 0.49028702
0.97452668 0.00750263 0.42207615
0.04849194 0.04913033 0.99024561
0.55668416 0.56007643 0.92247322
0.56109339 0.56113163 0.08691135
0.64787347 0.73314527 0.41039122
0.14847391 0.85315213 0.33024156
0.17336214 0.80946012 0.50926743
0.75470371 0.22621615 0.50498628
0.75940274 0.26476718 0.33427655
0.24991059 0.33409009 0.41292453
0.74958404 0.35786170 0.00289997
0.26416151 0.26834214 0.90644289
0.24263761 0.23786868 0.08154289
0.35806120 0.75162816 0.00308505
0.86944246 0.86529483 0.08092786
0.85033309 0.85314196 0.90453412
0.59923129 0.58343093 0.19381976
0.39548838 0.39582688 0.22579110
0.78801996 0.15794814 0.28892067
0.08757314 0.09395526 0.10316535
position of ions in cartesian coordinates (Angst):
1.97001168 2.52371536 6.38989411
2.22142235 2.47811644 9.56825377
4.61659601 0.03554198 8.23707655
0.22971941 0.23274364 19.32525420
2.63716317 2.65323327 18.00263418
2.65805088 2.65823204 1.69612863
3.06915155 3.47310709 8.00903793
0.70336100 4.04161199 6.44486785
0.82126326 3.83463114 9.93866819
3.57523524 1.07164698 9.85511890
3.59749582 1.25427362 6.52361317
1.18389394 1.58267496 8.05847704
3.55098199 1.69528750 0.05659470
1.25140440 1.27120917 17.68979240
1.14943987 1.12684816 1.59135982
1.69623258 3.56066553 0.06020665
4.11878368 4.09913524 1.57935713
4.02825744 4.04156381 17.65254158
2.83872041 2.76386984 3.78251223
1.87353524 1.87513880 4.40645266
3.73306332 0.74824299 5.63846518
0.41485761 0.44509143 2.01333547
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7935
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7968
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7968
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7937
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7937
maximum and minimum number of plane-waves per node : 7968 7935
maximum number of plane-waves: 7968
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 31
IXMIN= -8 IYMIN= -8 IZMIN= -31
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 91223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3234. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 33447. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 63
(NGX = 48 NGY = 48 NGZ =192)
gives a total of 14175 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 1362
Maximum index for augmentation-charges 2749 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.233
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) : 0.2539756E+04 (-0.6492368E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20108.28324161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.10869106
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00301420
eigenvalues EBANDS = 575.21521447
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2539.75626953 eV
energy without entropy = 2539.75325534 energy(sigma->0) = 2539.75526480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) :-0.2172940E+04 (-0.2095188E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20108.28324161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.10869106
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00442677
eigenvalues EBANDS = -1597.71768602
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.81592808 eV
energy without entropy = 366.82035484 energy(sigma->0) = 366.81740367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4696117E+03 (-0.4583340E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20108.28324161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.10869106
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00360633
eigenvalues EBANDS = -2067.33740795
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.79576076 eV
energy without entropy = -102.79936708 energy(sigma->0) = -102.79696287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4052370E+02 (-0.3986341E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20108.28324161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.10869106
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01270422
eigenvalues EBANDS = -2107.87020904
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.31946394 eV
energy without entropy = -143.33216817 energy(sigma->0) = -143.32369868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1523823E+01 (-0.1515619E+01)
number of electron 170.0000087 magnetization
augmentation part 56.8783074 magnetization
Broyden mixing:
rms(total) = 0.28163E+01 rms(broyden)= 0.28126E+01
rms(prec ) = 0.30952E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20108.28324161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.10869106
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01257980
eigenvalues EBANDS = -2109.39390729
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.84328662 eV
energy without entropy = -144.85586642 energy(sigma->0) = -144.84747989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2232055E+02 (-0.8388143E+01)
number of electron 170.0000045 magnetization
augmentation part 53.9258355 magnetization
Broyden mixing:
rms(total) = 0.10743E+01 rms(broyden)= 0.10717E+01
rms(prec ) = 0.11104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20282.48162850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.79627940
PAW double counting = 16282.97017777 -16514.26713365
entropy T*S EENTRO = -0.01174433
eigenvalues EBANDS = -1943.82667659
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.52273467 eV
energy without entropy = -122.51099034 energy(sigma->0) = -122.51881990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1608282E+00 (-0.1056298E+01)
number of electron 170.0000053 magnetization
augmentation part 54.0469430 magnetization
Broyden mixing:
rms(total) = 0.66260E+00 rms(broyden)= 0.66248E+00
rms(prec ) = 0.68710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
1.0950 1.5513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20277.97971373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.01726682
PAW double counting = 17636.32040784 -17871.26992534
entropy T*S EENTRO = -0.01438054
eigenvalues EBANDS = -1944.05520916
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.68356289 eV
energy without entropy = -122.66918235 energy(sigma->0) = -122.67876938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.1988997E+00 (-0.1420523E+00)
number of electron 170.0000050 magnetization
augmentation part 54.0583198 magnetization
Broyden mixing:
rms(total) = 0.22496E+00 rms(broyden)= 0.22458E+00
rms(prec ) = 0.26230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
2.0926 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20273.02790677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.40868129
PAW double counting = 18894.13481454 -19134.44974961
entropy T*S EENTRO = -0.03063099
eigenvalues EBANDS = -1942.81786281
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.48466314 eV
energy without entropy = -122.45403215 energy(sigma->0) = -122.47445281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4126414E-01 (-0.4727421E-01)
number of electron 170.0000058 magnetization
augmentation part 54.1379239 magnetization
Broyden mixing:
rms(total) = 0.19552E+00 rms(broyden)= 0.19470E+00
rms(prec ) = 0.23306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.3362 0.9413 0.9413 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20276.39502910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.64810161
PAW double counting = 19351.01602176 -19593.00698215
entropy T*S EENTRO = 0.02164277
eigenvalues EBANDS = -1938.10767339
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.52592728 eV
energy without entropy = -122.54757006 energy(sigma->0) = -122.53314154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.9898558E-01 (-0.1164536E-01)
number of electron 170.0000056 magnetization
augmentation part 54.0842410 magnetization
Broyden mixing:
rms(total) = 0.96204E-01 rms(broyden)= 0.96141E-01
rms(prec ) = 0.11735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
2.3750 0.9560 0.9560 0.6761 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20284.86834208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.92578322
PAW double counting = 19499.27028974 -19741.57969945
entropy T*S EENTRO = 0.00202879
eigenvalues EBANDS = -1929.47499315
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42694171 eV
energy without entropy = -122.42897050 energy(sigma->0) = -122.42761797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1866583E-02 (-0.7503644E-02)
number of electron 170.0000052 magnetization
augmentation part 53.9985432 magnetization
Broyden mixing:
rms(total) = 0.75285E-01 rms(broyden)= 0.74304E-01
rms(prec ) = 0.92337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.3645 1.2143 0.9364 0.9364 0.5611 0.5611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20290.78841556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.05789060
PAW double counting = 19518.92727719 -19761.40085769
entropy T*S EENTRO = -0.02629380
eigenvalues EBANDS = -1923.49266707
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42507513 eV
energy without entropy = -122.39878132 energy(sigma->0) = -122.41631052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.4304320E-03 (-0.2768061E-02)
number of electron 170.0000055 magnetization
augmentation part 54.0426664 magnetization
Broyden mixing:
rms(total) = 0.35531E-01 rms(broyden)= 0.34952E-01
rms(prec ) = 0.46494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
2.3597 1.9697 0.8607 0.8607 0.7444 0.5273 0.5273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20292.20049044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.06908779
PAW double counting = 19515.19071111 -19757.88578474
entropy T*S EENTRO = -0.00905755
eigenvalues EBANDS = -1921.88710208
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42464469 eV
energy without entropy = -122.41558714 energy(sigma->0) = -122.42162551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.2937764E-03 (-0.5971296E-03)
number of electron 170.0000055 magnetization
augmentation part 54.0337535 magnetization
Broyden mixing:
rms(total) = 0.22864E-01 rms(broyden)= 0.22861E-01
rms(prec ) = 0.30266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
2.4578 2.4578 0.9285 0.9285 0.7907 0.7907 0.5119 0.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20295.94471088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.10123699
PAW double counting = 19507.28754809 -19750.17773183
entropy T*S EENTRO = -0.01298572
eigenvalues EBANDS = -1917.97569877
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42435092 eV
energy without entropy = -122.41136520 energy(sigma->0) = -122.42002235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.3744452E-04 (-0.2119561E-03)
number of electron 170.0000054 magnetization
augmentation part 54.0269291 magnetization
Broyden mixing:
rms(total) = 0.68460E-02 rms(broyden)= 0.65570E-02
rms(prec ) = 0.10490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
2.4468 2.4468 1.0166 1.0166 0.9520 0.7785 0.7785 0.5109 0.5109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20299.01251184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.10655746
PAW double counting = 19500.54070887 -19743.56859381
entropy T*S EENTRO = -0.01770861
eigenvalues EBANDS = -1914.77075675
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42431347 eV
energy without entropy = -122.40660486 energy(sigma->0) = -122.41841060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.6723533E-03 (-0.8930847E-04)
number of electron 170.0000054 magnetization
augmentation part 54.0262269 magnetization
Broyden mixing:
rms(total) = 0.92985E-02 rms(broyden)= 0.92657E-02
rms(prec ) = 0.12233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
2.5091 2.5091 1.6413 1.0230 0.9708 0.9708 0.7846 0.7846 0.5138 0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20300.82075725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.11378088
PAW double counting = 19497.11394507 -19740.11843597
entropy T*S EENTRO = -0.01834521
eigenvalues EBANDS = -1912.99316457
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42498583 eV
energy without entropy = -122.40664062 energy(sigma->0) = -122.41887076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.6985366E-03 (-0.4105519E-04)
number of electron 170.0000054 magnetization
augmentation part 54.0303897 magnetization
Broyden mixing:
rms(total) = 0.34084E-02 rms(broyden)= 0.33418E-02
rms(prec ) = 0.53359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
3.3078 2.4600 2.2006 0.9860 0.9860 0.9361 0.9361 0.7914 0.7914 0.5140
0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20303.16866964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.12803879
PAW double counting = 19490.32098592 -19733.28483510
entropy T*S EENTRO = -0.01659331
eigenvalues EBANDS = -1910.70260224
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42568436 eV
energy without entropy = -122.40909105 energy(sigma->0) = -122.42015326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1172
total energy-change (2. order) :-0.7293228E-03 (-0.2058205E-04)
number of electron 170.0000054 magnetization
augmentation part 54.0290568 magnetization
Broyden mixing:
rms(total) = 0.21476E-02 rms(broyden)= 0.21394E-02
rms(prec ) = 0.27673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
3.8154 2.4079 2.2772 1.1351 1.1351 0.9719 0.9719 0.8171 0.8171 0.8297
0.5140 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20305.04309298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.13891883
PAW double counting = 19487.72116093 -19730.65078614
entropy T*S EENTRO = -0.01729743
eigenvalues EBANDS = -1908.87330811
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42641369 eV
energy without entropy = -122.40911626 energy(sigma->0) = -122.42064788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2951160E-03 (-0.4310025E-05)
number of electron 170.0000054 magnetization
augmentation part 54.0290337 magnetization
Broyden mixing:
rms(total) = 0.11291E-02 rms(broyden)= 0.11288E-02
rms(prec ) = 0.14690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
4.9032 2.6047 2.3907 1.8646 0.5140 0.5140 0.9240 0.9240 0.8204 0.8204
1.0190 1.0190 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20305.75123791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.14372059
PAW double counting = 19488.86359263 -19731.78170977
entropy T*S EENTRO = -0.01721691
eigenvalues EBANDS = -1908.18184866
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42670880 eV
energy without entropy = -122.40949190 energy(sigma->0) = -122.42096983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1776512E-03 (-0.2645082E-05)
number of electron 170.0000054 magnetization
augmentation part 54.0289470 magnetization
Broyden mixing:
rms(total) = 0.48060E-03 rms(broyden)= 0.47952E-03
rms(prec ) = 0.61307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
6.0074 2.7706 2.4269 1.9929 0.5140 0.5140 1.0511 1.0511 0.9595 0.9595
0.8141 0.8141 0.8593 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20306.27060811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.14521166
PAW double counting = 19490.41062606 -19733.31973527
entropy T*S EENTRO = -0.01722966
eigenvalues EBANDS = -1907.67314234
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42688645 eV
energy without entropy = -122.40965680 energy(sigma->0) = -122.42114323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3323744E-04 (-0.7066669E-06)
number of electron 170.0000054 magnetization
augmentation part 54.0294840 magnetization
Broyden mixing:
rms(total) = 0.61224E-03 rms(broyden)= 0.60782E-03
rms(prec ) = 0.78559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
6.3179 2.7376 2.5386 1.9302 1.5646 0.5140 0.5140 1.0304 1.0304 0.9815
0.9815 0.8074 0.8074 0.7995 0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20306.39682143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.14487810
PAW double counting = 19490.79000517 -19733.69870123
entropy T*S EENTRO = -0.01706274
eigenvalues EBANDS = -1907.54720878
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42691969 eV
energy without entropy = -122.40985695 energy(sigma->0) = -122.42123211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6986531E-05 (-0.2697816E-06)
number of electron 170.0000054 magnetization
augmentation part 54.0294840 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 314.03734235
Ewald energy TEWEN = 3837.99183839
-Hartree energ DENC = -20306.42907545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.14477645
PAW double counting = 19490.88977055 -19733.79894470
entropy T*S EENTRO = -0.01715887
eigenvalues EBANDS = -1907.51428588
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.42692668 eV
energy without entropy = -122.40976781 energy(sigma->0) = -122.42120705
--------------------------------------------------------------------------------------------------------
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)
1-105.9911 2-105.9748 3-105.7120 4-105.5102 5-105.8731
6-106.0093 7 -74.1921 8 -73.3581 9 -73.7209 10 -73.6211
11 -74.5861 12 -74.3880 13 -74.1762 14 -73.5171 15 -73.9703
16 -74.1827 17 -73.1011 18 -73.6862 19 -75.4175 20 -75.1622
21 -37.9354 22 -36.8739
E-fermi : 0.7538 XC(G=0): -7.3497 alpha+bet : -7.4712
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4413 2.00000
2 -21.0968 2.00000
3 -20.9666 2.00000
4 -20.9207 2.00000
5 -20.8677 2.00000
6 -20.7955 2.00000
7 -20.6347 2.00000
8 -20.5965 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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-.971E+01 -.128E+02 0.134E+04 0.842E+01 0.115E+02 -.134E+04 0.127E+01 0.132E+01 -.157E+01 0.175E-03 0.209E-03 -.115E-01
-.186E+01 0.383E-01 0.232E+04 0.117E+01 -.676E+00 -.232E+04 0.704E+00 0.563E+00 -.459E+01 -.208E-03 -.204E-03 -.781E-02
0.173E+02 0.105E+02 0.392E+02 -.134E+02 -.635E+01 -.402E+02 -.372E+01 -.387E+01 0.881E+00 -.693E-03 -.593E-03 -.180E-01
-.395E+02 -.568E+02 -.442E+03 0.383E+02 0.592E+02 0.436E+03 0.110E+01 -.229E+01 0.596E+01 -.199E-03 -.203E-03 0.492E-02
0.665E+02 -.827E+02 0.765E+02 -.756E+02 0.949E+02 -.913E+02 0.913E+01 -.121E+02 0.148E+02 0.355E-03 -.480E-03 0.589E-02
0.630E+02 -.608E+02 -.109E+04 -.741E+02 0.716E+02 0.111E+04 0.112E+02 -.109E+02 -.193E+02 0.136E-03 -.132E-03 0.273E-02
-.566E+02 0.605E+02 -.107E+04 0.677E+02 -.723E+02 0.108E+04 -.111E+02 0.119E+02 -.174E+02 -.174E-03 0.180E-03 0.273E-02
-.801E+02 0.530E+02 -.387E+02 0.866E+02 -.426E+02 0.612E+02 -.599E+01 -.115E+02 -.241E+02 -.234E-03 0.299E-03 0.636E-02
0.501E+02 0.446E+02 -.497E+03 -.534E+02 -.451E+02 0.496E+03 0.324E+01 0.469E+00 0.118E+01 0.178E-03 0.199E-03 0.483E-02
-.421E+02 0.478E+02 0.462E+03 0.438E+02 -.499E+02 -.460E+03 -.177E+01 0.211E+01 -.273E+01 -.140E-03 -.188E-04 -.457E-02
0.590E+02 0.582E+02 0.107E+04 -.701E+02 -.690E+02 -.108E+04 0.111E+02 0.108E+02 0.175E+02 0.317E-04 0.315E-04 -.239E-02
0.166E+02 0.188E+02 -.238E+02 -.621E+01 -.107E+02 0.196E+02 -.110E+02 -.855E+01 0.422E+01 0.665E-03 0.766E-03 -.612E-02
0.468E+02 -.422E+02 0.459E+03 -.488E+02 0.442E+02 -.455E+03 0.204E+01 -.204E+01 -.333E+01 -.141E-04 -.132E-03 -.456E-02
-.447E+02 -.434E+02 -.478E+02 0.494E+02 0.472E+02 0.565E+02 -.470E+01 -.375E+01 -.873E+01 -.138E-03 -.240E-03 -.613E-02
-.529E+02 -.533E+02 0.109E+04 0.631E+02 0.635E+02 -.111E+04 -.104E+02 -.106E+02 0.195E+02 -.395E-04 -.589E-04 -.248E-02
-.152E+03 -.129E+03 -.383E+02 0.177E+03 0.150E+03 0.425E+02 -.257E+02 -.219E+02 -.494E+01 0.171E-02 0.196E-02 -.312E-02
0.149E+03 0.171E+03 0.747E+02 -.172E+03 -.198E+03 -.795E+02 0.226E+02 0.272E+02 0.511E+01 -.146E-02 -.766E-03 0.155E-02
-.172E+02 0.431E+02 0.758E+02 0.180E+02 -.456E+02 -.800E+02 -.101E+01 0.335E+01 0.586E+01 0.109E-03 -.717E-04 0.814E-03
0.255E+02 0.219E+02 -.546E+02 -.276E+02 -.240E+02 0.572E+02 0.316E+01 0.294E+01 -.208E+01 0.809E-04 0.645E-04 -.987E-03
-----------------------------------------------------------------------------------------------
0.790E+01 0.271E+02 0.880E+01 0.711E-13 0.355E-13 -.441E-12 -.788E+01 -.271E+02 -.887E+01 0.494E-04 0.212E-02 -.103E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.97001 2.52372 6.38989 -0.113621 0.031585 0.215859
2.22142 2.47812 9.56825 0.081577 -0.009174 -0.033576
4.61660 0.03554 8.23708 -0.090139 -0.020161 0.012406
0.22972 0.23274 19.32525 -0.021426 0.002990 -0.361928
2.63716 2.65323 18.00263 0.019560 -0.074978 0.317784
2.65805 2.65823 1.69613 0.160172 0.232792 -0.141585
3.06915 3.47311 8.00904 -0.038674 0.041129 -0.188424
0.70336 4.04161 6.44487 0.026427 0.010949 0.074727
0.82126 3.83463 9.93867 0.050285 -0.055530 -0.187903
3.57524 1.07165 9.85512 -0.024572 0.033072 -0.122990
3.59750 1.25427 6.52361 0.464716 -1.072954 -1.630862
1.18389 1.58267 8.05848 -0.037327 -0.025932 -0.046511
3.55098 1.69529 0.05659 -0.060437 0.036762 -0.004263
1.25140 1.27121 17.68979 -0.027119 -0.053243 0.144346
1.14944 1.12685 1.59136 -0.607626 -0.499925 0.003217
1.69623 3.56067 0.06021 0.027635 -0.068365 -0.035974
4.11878 4.09914 1.57936 -0.029415 0.048110 -0.051898
4.02826 4.04156 17.65254 -0.273767 -0.293514 0.140683
2.83872 2.76387 3.78251 -0.105648 -0.044157 -0.695864
1.87354 1.87514 4.40645 -0.204349 0.033912 0.362318
3.73306 0.74824 5.63847 -0.209755 0.856778 1.672318
0.41486 0.44509 2.01334 1.013502 0.889853 0.558120
-----------------------------------------------------------------------------------
total drift: 0.021211 0.009845 -0.062186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4269266769 eV
energy without entropy= -122.4097678100 energy(sigma->0) = -122.42120705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.1 %
volume of typ 2: 5.2 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.839 0.834 10.133 11.805
2 0.885 0.886 10.111 11.882
3 0.787 0.803 10.142 11.733
4 0.789 0.814 10.149 11.752
5 0.891 0.868 10.101 11.860
6 0.836 0.769 10.105 11.710
7 1.261 2.851 0.003 4.116
8 1.272 2.787 0.003 4.062
9 1.280 2.750 0.003 4.033
10 1.278 2.754 0.003 4.035
11 1.256 2.864 0.007 4.127
12 1.259 2.869 0.003 4.132
13 1.262 2.853 0.003 4.118
14 1.280 2.748 0.003 4.031
15 1.249 2.857 0.005 4.111
16 1.262 2.854 0.003 4.119
17 1.264 2.798 0.003 4.064
18 1.281 2.749 0.003 4.034
19 1.298 2.694 0.014 4.006
20 1.298 2.700 0.014 4.012
21 0.138 0.004 0.000 0.143
22 0.119 0.005 0.000 0.124
--------------------------------------------------
tot 23.09 44.11 60.81 128.01
total amount of memory used by VASP MPI-rank0 91223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3234. kBytes
fftplans : 7713. kBytes
grid : 16487. kBytes
one-center: 342. kBytes
wavefun : 33447. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 129.215
User time (sec): 108.927
System time (sec): 20.288
Elapsed time (sec): 129.549
Maximum memory used (kb): 695864.
Average memory used (kb): N/A
Minor page faults: 246786
Major page faults: 0
Voluntary context switches: 7775