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 2023.05.24 00:08:35
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 0.583 0.594 0.361- 8 2.02 11 2.04 12 2.07 7 2.12 19 2.49 2 3.16
2 0.596 0.610 0.533- 10 1.94 9 1.96 7 2.04 12 2.05 1 3.16
3 0.089 0.106 0.452- 7 2.01 12 2.02 8 2.16 11 2.18 10 2.23 9 2.24
4 0.842 0.887 0.036- 16 2.03 13 2.04 15 2.11 14 2.13 18 2.15 17 2.28
5 0.332 0.379 0.966- 18 1.97 14 1.98 16 2.04 13 2.04 6 3.18
6 0.310 0.348 0.139- 15 1.98 19 2.06 17 2.07 13 2.11 16 2.13 5 3.18
7 0.785 0.810 0.448- 3 2.01 2 2.04 1 2.12
8 0.300 0.912 0.360- 1 2.02 3 2.16
9 0.302 0.896 0.546- 2 1.96 3 2.24
10 0.871 0.310 0.546- 2 1.94 3 2.23
11 0.908 0.311 0.357- 1 2.04 3 2.18
12 0.392 0.404 0.450- 3 2.02 2 2.05 1 2.07
13 0.517 0.164 0.049- 4 2.04 5 2.04 6 2.11
14 0.042 0.087 0.947- 5 1.98 4 2.13
15 0.007 0.061 0.133- 6 1.98 4 2.11
16 0.119 0.563 0.050- 4 2.03 5 2.04 6 2.13
17 0.609 0.663 0.128- 21 0.98 6 2.07 4 2.28
18 0.624 0.668 0.950- 5 1.97 4 2.15
19 0.370 0.388 0.250- 22 0.99 6 2.06 1 2.49
20 0.006 0.834 0.274- 23 0.72
21 0.697 0.737 0.172- 17 0.98
22 0.205 0.301 0.273- 19 0.99
23 0.897 0.831 0.248- 20 0.72
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 : 412.3165
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 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.583243200 0.593881480 0.361405730
0.595997750 0.610009900 0.533352130
0.088618910 0.105765190 0.452057570
0.842118960 0.886898040 0.036333750
0.331945240 0.379269610 0.965851810
0.309793330 0.348391660 0.138876290
0.784735620 0.809890900 0.448161520
0.300126110 0.911609460 0.360393250
0.302162490 0.895867310 0.546285350
0.871202750 0.309715650 0.546078010
0.907895160 0.311418540 0.356925390
0.392319440 0.404334160 0.450487970
0.516718650 0.163844240 0.049246600
0.041982950 0.087442640 0.946545220
0.006960400 0.061410080 0.132851510
0.118847710 0.562762770 0.049829590
0.608981950 0.662647940 0.127971410
0.624116450 0.668312550 0.950355940
0.370085570 0.387798050 0.249506140
0.006485740 0.833955700 0.274483780
0.696620280 0.736665620 0.172063060
0.205123080 0.300594630 0.273437360
0.896617600 0.830819500 0.247784440
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
23 23
----------------------------------------------------------------------------------------
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 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
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= 100
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 13 4
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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 29.96*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 = 166.0000 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. = 17.93 120.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284
Thomas-Fermi vector in A = 2.344431
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 : 412.32
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 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
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)
0.58324320 0.59388148 0.36140573
0.59599775 0.61000990 0.53335213
0.08861891 0.10576519 0.45205757
0.84211896 0.88689804 0.03633375
0.33194524 0.37926961 0.96585181
0.30979333 0.34839166 0.13887629
0.78473562 0.80989090 0.44816152
0.30012611 0.91160946 0.36039325
0.30216249 0.89586731 0.54628535
0.87120275 0.30971565 0.54607801
0.90789516 0.31141854 0.35692539
0.39231944 0.40433416 0.45048797
0.51671865 0.16384424 0.04924660
0.04198295 0.08744264 0.94654522
0.00696040 0.06141008 0.13285151
0.11884771 0.56276277 0.04982959
0.60898195 0.66264794 0.12797141
0.62411645 0.66831255 0.95035594
0.37008557 0.38779805 0.24950614
0.00648574 0.83395570 0.27448378
0.69662028 0.73666562 0.17206306
0.20512308 0.30059463 0.27343736
0.89661760 0.83081950 0.24778444
position of ions in cartesian coordinates (Angst):
2.76298051 2.81337692 6.64002074
2.82340226 2.88978160 9.79915068
0.41981170 0.50103826 8.30554524
3.98934489 4.20147548 0.66755127
1.57251423 1.79670255 17.74536350
1.46757465 1.65042536 2.55154075
3.71750451 3.83667186 8.23396405
1.42177842 4.31854015 6.62141869
1.43142530 4.24396533 10.03676963
4.12712265 1.46720666 10.03296022
4.30094450 1.47527371 6.55770453
1.85852311 1.91544009 8.27670736
2.44783576 0.77617440 0.90479596
0.19888457 0.41423940 17.39064816
0.03297329 0.29091613 2.44084891
0.56301369 2.66595919 0.91550710
2.88491192 3.13914221 2.35118800
2.95660814 3.16597699 17.46066160
1.75319527 1.83710407 4.58411643
0.03072470 3.95067332 5.04302461
3.30007835 3.48978394 3.16127331
0.97172341 1.42399792 5.02379899
4.24751966 3.93581629 4.55248405
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 120 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 87191. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3240. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
Maximum index for augmentation-charges 2742 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2455193E+04 (-0.6447987E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18445.15899142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91592403
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01029139
eigenvalues EBANDS = 595.32681716
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2455.19318834 eV
energy without entropy = 2455.20347972 energy(sigma->0) = 2455.19661880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2091003E+04 (-0.2012359E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18445.15899142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91592403
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01119609
eigenvalues EBANDS = -1495.67539325
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.19007322 eV
energy without entropy = 364.20126931 energy(sigma->0) = 364.19380525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.4670508E+03 (-0.4531869E+03)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18445.15899142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91592403
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00530808
eigenvalues EBANDS = -1962.74273419
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.86076355 eV
energy without entropy = -102.86607163 energy(sigma->0) = -102.86253291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4390197E+02 (-0.4326237E+02)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18445.15899142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91592403
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.05336942
eigenvalues EBANDS = -2006.69276785
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.76273586 eV
energy without entropy = -146.81610529 energy(sigma->0) = -146.78052567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1646241E+01 (-0.1637884E+01)
number of electron 166.0000154 magnetization
augmentation part 56.4360281 magnetization
Broyden mixing:
rms(total) = 0.28556E+01 rms(broyden)= 0.28530E+01
rms(prec ) = 0.31835E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18445.15899142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91592403
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.05381128
eigenvalues EBANDS = -2008.33945086
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.40897702 eV
energy without entropy = -148.46278830 energy(sigma->0) = -148.42691412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2341240E+02 (-0.8645956E+01)
number of electron 166.0000102 magnetization
augmentation part 53.4525016 magnetization
Broyden mixing:
rms(total) = 0.11142E+01 rms(broyden)= 0.11115E+01
rms(prec ) = 0.11606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18620.37047437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.86244916
PAW double counting = 15961.91569195 -16191.47597477
entropy T*S EENTRO = 0.01727317
eigenvalues EBANDS = -1840.86975448
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.99657468 eV
energy without entropy = -125.01384785 energy(sigma->0) = -125.00233240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1907655E-02 (-0.1072552E+01)
number of electron 166.0000108 magnetization
augmentation part 53.5858134 magnetization
Broyden mixing:
rms(total) = 0.68160E+00 rms(broyden)= 0.68149E+00
rms(prec ) = 0.71406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
1.0857 1.5726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18618.09541532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.18194519
PAW double counting = 17319.69527411 -17553.01092123
entropy T*S EENTRO = 0.02097856
eigenvalues EBANDS = -1838.71455831
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.99848234 eV
energy without entropy = -125.01946089 energy(sigma->0) = -125.00547519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.2710562E+00 (-0.1575803E+00)
number of electron 166.0000111 magnetization
augmentation part 53.6036069 magnetization
Broyden mixing:
rms(total) = 0.22591E+00 rms(broyden)= 0.22555E+00
rms(prec ) = 0.26771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
2.1192 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18612.34437066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.64516474
PAW double counting = 18633.22796273 -18872.28833664
entropy T*S EENTRO = 0.00267764
eigenvalues EBANDS = -1837.89473863
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.72742615 eV
energy without entropy = -124.73010379 energy(sigma->0) = -124.72831870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.6962602E-02 (-0.1511866E+00)
number of electron 166.0000111 magnetization
augmentation part 53.6256615 magnetization
Broyden mixing:
rms(total) = 0.15739E+00 rms(broyden)= 0.15697E+00
rms(prec ) = 0.18588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
2.2802 0.9469 0.9469 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18623.47773339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.96385465
PAW double counting = 19083.15363697 -19323.98146254
entropy T*S EENTRO = -0.00751084
eigenvalues EBANDS = -1825.30938825
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.73438876 eV
energy without entropy = -124.72687791 energy(sigma->0) = -124.73188514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.5317899E-01 (-0.1465778E-01)
number of electron 166.0000110 magnetization
augmentation part 53.5967462 magnetization
Broyden mixing:
rms(total) = 0.78757E-01 rms(broyden)= 0.78663E-01
rms(prec ) = 0.97463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
2.3261 0.9619 0.9619 0.5959 0.5959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18627.70125463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.23025970
PAW double counting = 19207.86529986 -19449.05530995
entropy T*S EENTRO = 0.01476881
eigenvalues EBANDS = -1820.95918821
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.68120976 eV
energy without entropy = -124.69597857 energy(sigma->0) = -124.68613270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3959782E-02 (-0.5212566E-02)
number of electron 166.0000110 magnetization
augmentation part 53.5415327 magnetization
Broyden mixing:
rms(total) = 0.45712E-01 rms(broyden)= 0.45569E-01
rms(prec ) = 0.57330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
2.2994 1.2007 0.9097 0.9097 0.5206 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18630.96238219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.33016481
PAW double counting = 19239.30163076 -19480.64406368
entropy T*S EENTRO = 0.00581910
eigenvalues EBANDS = -1817.63263345
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.67724998 eV
energy without entropy = -124.68306909 energy(sigma->0) = -124.67918968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2117853E-02 (-0.5267764E-02)
number of electron 166.0000110 magnetization
augmentation part 53.5409116 magnetization
Broyden mixing:
rms(total) = 0.48177E-01 rms(broyden)= 0.47943E-01
rms(prec ) = 0.59974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.2783 2.0998 0.9351 0.9351 0.6579 0.6579 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18633.04864426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.36308827
PAW double counting = 19235.60892679 -19477.20900131
entropy T*S EENTRO = 0.00529080
eigenvalues EBANDS = -1815.32324279
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.67936784 eV
energy without entropy = -124.68465864 energy(sigma->0) = -124.68113144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2441033E-03 (-0.3307065E-02)
number of electron 166.0000110 magnetization
augmentation part 53.5504308 magnetization
Broyden mixing:
rms(total) = 0.23882E-01 rms(broyden)= 0.23640E-01
rms(prec ) = 0.33964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.4547 2.2724 0.9784 0.9784 0.9148 0.5944 0.5944 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18637.33103688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.40003954
PAW double counting = 19237.85803667 -19479.74535087
entropy T*S EENTRO = 0.00978335
eigenvalues EBANDS = -1810.79529841
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.67961194 eV
energy without entropy = -124.68939528 energy(sigma->0) = -124.68287305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.6811268E-03 (-0.4823564E-03)
number of electron 166.0000110 magnetization
augmentation part 53.5458478 magnetization
Broyden mixing:
rms(total) = 0.97347E-02 rms(broyden)= 0.97177E-02
rms(prec ) = 0.14509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.4055 2.3733 1.0589 1.0589 0.8392 0.8392 0.5968 0.5968 0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18638.83878487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.39055331
PAW double counting = 19234.68116330 -19476.65137730
entropy T*S EENTRO = 0.00766131
eigenvalues EBANDS = -1809.19236121
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.67893081 eV
energy without entropy = -124.68659212 energy(sigma->0) = -124.68148458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.4698236E-03 (-0.1539295E-03)
number of electron 166.0000110 magnetization
augmentation part 53.5462524 magnetization
Broyden mixing:
rms(total) = 0.74634E-02 rms(broyden)= 0.74102E-02
rms(prec ) = 0.11242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
2.4885 1.9966 1.9966 0.9903 0.9903 0.8726 0.8726 0.5913 0.5913 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18640.23778137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.38592245
PAW double counting = 19229.63748492 -19471.61768587
entropy T*S EENTRO = 0.00676316
eigenvalues EBANDS = -1807.77831859
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.67940064 eV
energy without entropy = -124.68616379 energy(sigma->0) = -124.68165502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.8864590E-03 (-0.6298508E-04)
number of electron 166.0000110 magnetization
augmentation part 53.5451440 magnetization
Broyden mixing:
rms(total) = 0.54190E-02 rms(broyden)= 0.54096E-02
rms(prec ) = 0.76472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
3.0774 2.3350 2.1761 0.9450 0.9450 0.9688 0.9688 0.8583 0.5955 0.5955
0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18643.08015401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.40623180
PAW double counting = 19224.51169870 -19466.42113785
entropy T*S EENTRO = 0.00661966
eigenvalues EBANDS = -1805.02776006
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.68028709 eV
energy without entropy = -124.68690676 energy(sigma->0) = -124.68249365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4103694E-03 (-0.2110748E-04)
number of electron 166.0000110 magnetization
augmentation part 53.5459529 magnetization
Broyden mixing:
rms(total) = 0.20924E-02 rms(broyden)= 0.20751E-02
rms(prec ) = 0.29393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
3.7041 2.4126 2.0125 1.1180 1.1180 0.9355 0.9355 0.8968 0.8968 0.5954
0.5954 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18644.59181757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.41809210
PAW double counting = 19221.96249315 -19463.85936181
entropy T*S EENTRO = 0.00698150
eigenvalues EBANDS = -1803.54129949
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.68069746 eV
energy without entropy = -124.68767896 energy(sigma->0) = -124.68302463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2648387E-03 (-0.9038262E-05)
number of electron 166.0000110 magnetization
augmentation part 53.5469653 magnetization
Broyden mixing:
rms(total) = 0.19256E-02 rms(broyden)= 0.19225E-02
rms(prec ) = 0.23304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
4.3400 2.4743 1.9730 1.9730 1.0106 1.0106 0.9232 0.9232 0.5952 0.5952
0.8287 0.8287 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18645.34709995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.41955067
PAW double counting = 19221.94004630 -19463.83648488
entropy T*S EENTRO = 0.00707689
eigenvalues EBANDS = -1802.78826600
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.68096230 eV
energy without entropy = -124.68803920 energy(sigma->0) = -124.68332127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1306857E-03 (-0.3669208E-05)
number of electron 166.0000110 magnetization
augmentation part 53.5466475 magnetization
Broyden mixing:
rms(total) = 0.83630E-03 rms(broyden)= 0.82876E-03
rms(prec ) = 0.11034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
5.2661 2.5723 2.5157 1.8391 1.0722 0.9643 0.9643 0.9604 0.9604 0.8324
0.8324 0.5953 0.5953 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18645.76335366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.42245927
PAW double counting = 19222.95696672 -19464.84293580
entropy T*S EENTRO = 0.00700158
eigenvalues EBANDS = -1802.38544575
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.68109299 eV
energy without entropy = -124.68809457 energy(sigma->0) = -124.68342685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.4297311E-04 (-0.1522968E-05)
number of electron 166.0000110 magnetization
augmentation part 53.5464329 magnetization
Broyden mixing:
rms(total) = 0.50714E-03 rms(broyden)= 0.50676E-03
rms(prec ) = 0.65164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
5.8529 2.8215 2.4441 1.5543 1.5543 0.3650 0.5952 0.5952 0.9700 0.9700
0.9393 0.9393 0.8522 0.8522 0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18645.97043444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.42431166
PAW double counting = 19224.10153844 -19465.97777561
entropy T*S EENTRO = 0.00699543
eigenvalues EBANDS = -1802.18998611
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.68113596 eV
energy without entropy = -124.68813139 energy(sigma->0) = -124.68346777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6505332E-05 (-0.3659829E-06)
number of electron 166.0000110 magnetization
augmentation part 53.5464329 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2493.60069747
-Hartree energ DENC = -18646.02146946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.42382454
PAW double counting = 19224.30686242 -19466.18256500
entropy T*S EENTRO = 0.00701894
eigenvalues EBANDS = -1802.13902855
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.68114247 eV
energy without entropy = -124.68816140 energy(sigma->0) = -124.68348211
--------------------------------------------------------------------------------------------------------
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)
1-105.3721 2-105.1061 3-104.8678 4-105.4884 5-105.8033
6-105.9508 7 -73.4392 8 -72.6462 9 -72.7268 10 -72.7983
11 -72.7479 12 -73.4872 13 -74.1078 14 -73.5558 15 -73.1715
16 -74.0685 17 -74.6177 18 -73.4866 19 -74.5984 20 -35.5663
21 -38.6299 22 -37.9092 23 -35.5759
E-fermi : 0.9252 XC(G=0): -7.6416 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.8375 2.00000
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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
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Alpha Z 318.36064 318.36064 318.36064
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-.148E+02 -.179E+02 0.227E+04 0.148E+02 0.180E+02 -.226E+04 -.300E-01 -.738E-01 -.513E+01 -.351E-04 0.284E-04 0.117E-03
0.633E+01 0.907E+01 0.378E+02 -.105E+02 -.130E+02 -.407E+02 0.420E+01 0.387E+01 0.243E+01 0.238E-03 0.169E-03 -.383E-02
-.431E+02 -.461E+02 -.465E+03 0.420E+02 0.475E+02 0.461E+03 0.136E+01 -.148E+01 0.352E+01 0.341E-03 0.439E-03 0.878E-03
0.437E+02 -.528E+02 0.210E+02 -.521E+02 0.639E+02 -.330E+02 0.879E+01 -.117E+02 0.115E+02 -.409E-03 0.268E-03 0.133E-02
0.791E+02 -.726E+02 -.103E+04 -.921E+02 0.856E+02 0.104E+04 0.128E+02 -.130E+02 -.150E+02 -.135E-03 0.217E-03 0.176E-02
-.757E+02 0.797E+02 -.103E+04 0.877E+02 -.943E+02 0.104E+04 -.116E+02 0.144E+02 -.153E+02 0.186E-03 -.275E-03 0.170E-02
-.403E+02 0.487E+02 0.345E+02 0.502E+02 -.576E+02 -.466E+02 -.106E+02 0.954E+01 0.119E+02 0.143E-03 -.256E-04 0.153E-02
0.445E+02 0.441E+02 -.510E+03 -.454E+02 -.453E+02 0.510E+03 0.892E+00 0.117E+01 -.311E+00 -.392E-03 -.445E-03 0.840E-03
-.417E+02 0.532E+02 0.457E+03 0.417E+02 -.568E+02 -.454E+03 0.855E-01 0.363E+01 -.311E+01 -.394E-04 0.562E-04 -.172E-03
0.578E+02 0.582E+02 0.106E+04 -.682E+02 -.686E+02 -.108E+04 0.104E+02 0.105E+02 0.194E+02 -.156E-03 -.175E-03 -.165E-02
0.722E+02 0.641E+02 -.450E+02 -.829E+02 -.738E+02 0.578E+02 0.107E+02 0.967E+01 -.127E+02 0.241E-03 0.107E-03 -.946E-03
0.528E+02 -.413E+02 0.446E+03 -.560E+02 0.408E+02 -.442E+03 0.324E+01 0.600E+00 -.415E+01 0.201E-04 -.434E-04 -.174E-03
-.458E+02 -.535E+02 0.540E+02 0.379E+02 0.494E+02 -.797E+02 0.790E+01 0.417E+01 0.257E+02 -.464E-03 -.529E-03 -.130E-02
-.563E+02 -.553E+02 0.104E+04 0.674E+02 0.662E+02 -.106E+04 -.111E+02 -.109E+02 0.177E+02 0.178E-03 0.183E-03 -.147E-02
-.324E+02 0.368E+01 -.620E+02 0.593E+02 0.865E+01 0.613E+02 -.268E+02 -.122E+02 0.416E+00 0.305E-03 0.292E-03 0.168E-02
-.790E+01 -.364E+01 0.110E+01 0.133E+02 0.386E+01 0.409E+01 -.423E+01 -.260E+00 -.380E+01 0.357E-04 0.508E-04 0.455E-03
-.332E+02 -.296E+02 -.724E+02 0.368E+02 0.326E+02 0.792E+02 -.353E+01 -.303E+01 -.668E+01 -.168E-04 -.407E-04 -.733E-04
0.609E+02 0.346E+02 -.265E+02 -.674E+02 -.381E+02 0.307E+02 0.620E+01 0.330E+01 -.368E+01 0.420E-05 -.350E-05 0.501E-03
0.124E+02 -.401E+01 0.126E+02 -.175E+02 0.414E+01 -.175E+02 0.373E+01 -.130E+00 0.377E+01 0.136E-03 0.395E-04 0.404E-03
-----------------------------------------------------------------------------------------------
-.365E+00 -.580E+01 -.268E+02 -.533E-13 0.666E-13 -.165E-11 0.367E+00 0.582E+01 0.268E+02 0.454E-03 0.466E-03 0.489E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.76298 2.81338 6.64002 -0.014447 -0.271320 0.468448
2.82340 2.88978 9.79915 -0.293140 0.175509 -0.283900
0.41981 0.50104 8.30555 0.170303 -0.066852 0.105847
3.98934 4.20148 0.66755 0.059341 0.113814 0.015670
1.57251 1.79670 17.74536 -0.004395 -0.022500 0.108362
1.46757 1.65043 2.55154 -0.019985 -0.036795 -0.459105
3.71750 3.83667 8.23396 0.194892 -0.066033 -0.197682
1.42178 4.31854 6.62142 0.413869 -0.585742 -0.421724
1.43143 4.24397 10.03677 -0.238561 0.096861 0.110119
4.12712 1.46721 10.03296 0.430774 -0.227945 0.075660
4.30094 1.47527 6.55770 -0.677571 0.669485 -0.218675
1.85852 1.91544 8.27671 -0.027946 -0.022184 -0.296387
2.44784 0.77617 0.90480 0.028207 0.045424 0.119685
0.19888 0.41424 17.39065 0.045891 0.043963 -0.040247
0.03297 0.29092 2.44085 0.023089 0.022474 0.173581
0.56301 2.66596 0.91551 0.063563 0.033331 0.129116
2.88491 3.13914 2.35119 0.055237 0.056839 0.006670
2.95661 3.16598 17.46066 0.023089 0.027154 -0.023822
1.75320 1.83710 4.58412 0.111708 0.170192 -0.305660
0.03072 3.95067 5.04302 1.202784 -0.033018 1.396336
3.30008 3.48978 3.16127 0.048788 0.034716 0.136268
0.97172 1.42400 5.02380 -0.265267 -0.156837 0.538802
4.24752 3.93582 4.55248 -1.330223 -0.000534 -1.137360
-----------------------------------------------------------------------------------
total drift: 0.001976 0.017846 0.038440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -124.6811424665 eV
energy without entropy= -124.6881614021 energy(sigma->0) = -124.68348211
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.867 0.785 10.086 11.738
2 0.890 0.901 10.118 11.908
3 0.779 0.794 10.141 11.714
4 0.783 0.818 10.155 11.756
5 0.886 0.887 10.114 11.886
6 0.824 0.839 10.141 11.805
7 1.260 2.864 0.003 4.127
8 1.274 2.766 0.003 4.043
9 1.278 2.751 0.003 4.033
10 1.278 2.756 0.004 4.037
11 1.275 2.757 0.003 4.035
12 1.259 2.869 0.003 4.132
13 1.260 2.861 0.003 4.125
14 1.279 2.759 0.004 4.041
15 1.269 2.796 0.003 4.069
16 1.261 2.859 0.003 4.122
17 1.252 2.905 0.008 4.165
18 1.277 2.762 0.003 4.042
19 1.257 2.867 0.008 4.131
20 0.157 0.002 0.000 0.159
21 0.153 0.006 0.000 0.159
22 0.145 0.006 0.000 0.152
23 0.170 0.001 0.000 0.171
--------------------------------------------------
tot 22.13 41.61 60.81 124.55
total amount of memory used by VASP MPI-rank0 87191. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3240. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 79.924
User time (sec): 64.253
System time (sec): 15.671
Elapsed time (sec): 79.955
Maximum memory used (kb): 549440.
Average memory used (kb): N/A
Minor page faults: 205040
Major page faults: 0
Voluntary context switches: 1073