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 07:54:34
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 0.613 0.640 0.361- 23 2.00 11 2.04 12 2.08 8 2.10 7 2.12 2 3.15
2 0.625 0.649 0.532- 10 1.96 9 1.97 7 2.03 12 2.05 1 3.15
3 0.118 0.147 0.451- 7 2.01 12 2.01 11 2.08 9 2.22 10 2.24 8 2.38
4 0.836 0.878 0.037- 13 2.03 16 2.04 15 2.08 14 2.16 18 2.16 17 2.24
5 0.329 0.373 0.964- 18 1.97 14 1.98 13 2.03 16 2.03 6 3.18
6 0.301 0.337 0.137- 15 1.98 19 2.02 17 2.09 13 2.11 16 2.13 5 3.18
7 0.821 0.845 0.448- 3 2.01 2 2.03 1 2.12
8 0.260 0.900 0.344- 1 2.10 3 2.38
9 0.335 0.943 0.544- 2 1.97 3 2.22
10 0.918 0.364 0.547- 2 1.96 3 2.24
11 0.923 0.341 0.363- 1 2.04 3 2.08
12 0.427 0.438 0.449- 3 2.01 2 2.05 1 2.08
13 0.514 0.159 0.047- 5 2.03 4 2.03 6 2.11
14 0.039 0.081 0.946- 5 1.98 4 2.16
15 0.002 0.044 0.133- 6 1.98 4 2.08
16 0.114 0.553 0.048- 5 2.03 4 2.04 6 2.13
17 0.602 0.656 0.126- 21 0.97 6 2.09 4 2.24
18 0.620 0.664 0.949- 5 1.97 4 2.16
19 0.344 0.397 0.245- 22 1.02 6 2.02
20 0.947 0.765 0.289-
21 0.697 0.719 0.170- 17 0.97
22 0.238 0.258 0.278- 19 1.02
23 0.779 0.713 0.263- 1 2.00
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)
0.612862120 0.639526900 0.360962680
0.625275050 0.649383320 0.532322510
0.117647320 0.147013220 0.450994180
0.835986570 0.877765100 0.036832200
0.329333150 0.373153490 0.963997430
0.300516940 0.336718600 0.136860710
0.821409560 0.844925940 0.448156410
0.259659010 0.899555750 0.344440560
0.334805350 0.943477730 0.544149250
0.918164660 0.363694160 0.546590040
0.923025820 0.341433000 0.362662440
0.426707780 0.438187720 0.449260610
0.513906250 0.158757680 0.046867160
0.039038250 0.080754290 0.945844120
0.001950420 0.044237460 0.132758350
0.114191150 0.553080150 0.047565150
0.602303760 0.656147070 0.125840360
0.620164400 0.663920060 0.949208950
0.344167400 0.397240250 0.245332530
0.946783050 0.764718830 0.289138630
0.697056080 0.718576810 0.169926300
0.238432870 0.257952140 0.277709740
0.779312160 0.713085780 0.262863480
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)
0.61286212 0.63952690 0.36096268
0.62527505 0.64938332 0.53232251
0.11764732 0.14701322 0.45099418
0.83598657 0.87776510 0.03683220
0.32933315 0.37315349 0.96399743
0.30051694 0.33671860 0.13686071
0.82140956 0.84492594 0.44815641
0.25965901 0.89955575 0.34444056
0.33480535 0.94347773 0.54414925
0.91816466 0.36369416 0.54659004
0.92302582 0.34143300 0.36266244
0.42670778 0.43818772 0.44926061
0.51390625 0.15875768 0.04686716
0.03903825 0.08075429 0.94584412
0.00195042 0.04423746 0.13275835
0.11419115 0.55308015 0.04756515
0.60230376 0.65614707 0.12584036
0.62016440 0.66392006 0.94920895
0.34416740 0.39724025 0.24533253
0.94678305 0.76471883 0.28913863
0.69705608 0.71857681 0.16992630
0.23843287 0.25795214 0.27770974
0.77931216 0.71308578 0.26286348
position of ions in cartesian coordinates (Angst):
2.90329334 3.02961160 6.63188069
2.96209674 3.07630412 9.78023372
0.55732712 0.69644132 8.28600783
3.96029410 4.15821028 0.67670917
1.56014005 1.76772883 17.71129342
1.42362988 1.59512692 2.51450898
3.89123887 4.00264231 8.23387016
1.23007484 4.26143847 6.32832374
1.58606334 4.46950875 9.99752357
4.34959390 1.72291743 10.04236762
4.37262253 1.61746031 6.66310997
2.02142996 2.07581354 8.25415736
2.43451266 0.75207799 0.86107908
0.18493473 0.38255488 17.37776701
0.00923967 0.20956479 2.43913730
0.54095431 2.62009000 0.87390309
2.85327553 3.10834583 2.31203473
2.93788621 3.14516858 17.43958823
1.63041390 1.88183432 4.50743569
4.48516694 3.62267957 5.31227466
3.30214286 3.40409236 3.12201513
1.12952088 1.22198893 5.10229440
3.69181212 3.37807987 4.82952763
--------------------------------------------------------------------------------------------------------
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 87187. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3236. 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 1354
Maximum index for augmentation-charges 2738 (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 : 1036
total energy-change (2. order) : 0.2447038E+04 (-0.6443048E+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 = 2453.88493887
-Hartree energ DENC = -18409.39288610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91282671
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00126630
eigenvalues EBANDS = 591.11539281
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2447.03803848 eV
energy without entropy = 2447.03930478 energy(sigma->0) = 2447.03846058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2086484E+04 (-0.2010917E+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 = 2453.88493887
-Hartree energ DENC = -18409.39288610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91282671
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00096792
eigenvalues EBANDS = -1495.36908412
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.55385992 eV
energy without entropy = 360.55482785 energy(sigma->0) = 360.55418256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.4629484E+03 (-0.4487841E+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 = 2453.88493887
-Hartree energ DENC = -18409.39288610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91282671
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00369805
eigenvalues EBANDS = -1958.32213474
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.39452473 eV
energy without entropy = -102.39822278 energy(sigma->0) = -102.39575741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4323434E+02 (-0.4259903E+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 = 2453.88493887
-Hartree energ DENC = -18409.39288610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91282671
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.02569914
eigenvalues EBANDS = -2001.57848077
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.62886967 eV
energy without entropy = -145.65456881 energy(sigma->0) = -145.63743605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1449661E+01 (-0.1442953E+01)
number of electron 165.9999982 magnetization
augmentation part 56.4021470 magnetization
Broyden mixing:
rms(total) = 0.28332E+01 rms(broyden)= 0.28306E+01
rms(prec ) = 0.31608E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18409.39288610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 711.91282671
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.02545935
eigenvalues EBANDS = -2003.02790215
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.07853084 eV
energy without entropy = -147.10399019 energy(sigma->0) = -147.08701729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2301501E+02 (-0.8871516E+01)
number of electron 165.9999974 magnetization
augmentation part 53.3957575 magnetization
Broyden mixing:
rms(total) = 0.11164E+01 rms(broyden)= 0.11137E+01
rms(prec ) = 0.11606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18585.34390015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.73695420
PAW double counting = 15971.72230400 -16201.59393767
entropy T*S EENTRO = 0.01760646
eigenvalues EBANDS = -1834.81100577
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.06352287 eV
energy without entropy = -124.08112933 energy(sigma->0) = -124.06939169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1104370E+00 (-0.1115600E+01)
number of electron 165.9999977 magnetization
augmentation part 53.5652730 magnetization
Broyden mixing:
rms(total) = 0.67377E+00 rms(broyden)= 0.67365E+00
rms(prec ) = 0.70340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
1.1176 1.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18581.56469054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.86781126
PAW double counting = 17312.33707421 -17546.05412336
entropy T*S EENTRO = 0.02412782
eigenvalues EBANDS = -1833.99261533
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.17395988 eV
energy without entropy = -124.19808770 energy(sigma->0) = -124.18200249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.2450198E+00 (-0.1299007E+00)
number of electron 165.9999978 magnetization
augmentation part 53.6212676 magnetization
Broyden mixing:
rms(total) = 0.23354E+00 rms(broyden)= 0.23346E+00
rms(prec ) = 0.25445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
2.2789 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18577.04636947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.31140125
PAW double counting = 18513.59188811 -18752.37155702
entropy T*S EENTRO = 0.02003278
eigenvalues EBANDS = -1832.64279179
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.92894009 eV
energy without entropy = -123.94897286 energy(sigma->0) = -123.93561768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.4023399E-01 (-0.2299803E-01)
number of electron 165.9999978 magnetization
augmentation part 53.5650229 magnetization
Broyden mixing:
rms(total) = 0.75604E-01 rms(broyden)= 0.75403E-01
rms(prec ) = 0.93770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
2.3349 0.8874 0.8874 0.8322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18588.81620598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.68037395
PAW double counting = 19209.20615166 -19450.40228215
entropy T*S EENTRO = 0.00878411
eigenvalues EBANDS = -1818.77398374
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.88870609 eV
energy without entropy = -123.89749021 energy(sigma->0) = -123.89163413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.1784640E-02 (-0.1879250E-01)
number of electron 165.9999977 magnetization
augmentation part 53.5658103 magnetization
Broyden mixing:
rms(total) = 0.68206E-01 rms(broyden)= 0.67976E-01
rms(prec ) = 0.83710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
2.3581 0.9894 0.9894 0.8518 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18591.60127796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.80475074
PAW double counting = 19244.60388121 -19486.12837958
entropy T*S EENTRO = 0.01463303
eigenvalues EBANDS = -1815.79255422
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.89049073 eV
energy without entropy = -123.90512376 energy(sigma->0) = -123.89536841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4927492E-02 (-0.5645845E-02)
number of electron 165.9999978 magnetization
augmentation part 53.5449641 magnetization
Broyden mixing:
rms(total) = 0.31618E-01 rms(broyden)= 0.31509E-01
rms(prec ) = 0.38788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
2.3657 1.3052 1.0036 0.7713 0.7713 0.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18595.46385618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.90013973
PAW double counting = 19254.76562121 -19496.43537659
entropy T*S EENTRO = 0.01722590
eigenvalues EBANDS = -1811.87777337
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.88556324 eV
energy without entropy = -123.90278914 energy(sigma->0) = -123.89130521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1066144E-02 (-0.1045111E-02)
number of electron 165.9999978 magnetization
augmentation part 53.5246884 magnetization
Broyden mixing:
rms(total) = 0.22018E-01 rms(broyden)= 0.21996E-01
rms(prec ) = 0.28179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
2.3739 2.3739 0.9087 0.9087 0.6809 0.6809 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18598.83138156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.96864077
PAW double counting = 19253.84894270 -19495.71110806
entropy T*S EENTRO = 0.01331091
eigenvalues EBANDS = -1808.38349020
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.88662938 eV
energy without entropy = -123.89994030 energy(sigma->0) = -123.89106636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.9031709E-03 (-0.3321519E-03)
number of electron 165.9999978 magnetization
augmentation part 53.5326454 magnetization
Broyden mixing:
rms(total) = 0.11122E-01 rms(broyden)= 0.11099E-01
rms(prec ) = 0.16396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
2.5066 2.5066 0.9571 0.9571 0.7252 0.6612 0.6612 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18602.66100591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.97375311
PAW double counting = 19237.85982086 -19480.01683010
entropy T*S EENTRO = 0.01645479
eigenvalues EBANDS = -1804.26818135
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.88753255 eV
energy without entropy = -123.90398734 energy(sigma->0) = -123.89301748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.3235176E-03 (-0.9543275E-04)
number of electron 165.9999978 magnetization
augmentation part 53.5350296 magnetization
Broyden mixing:
rms(total) = 0.60820E-02 rms(broyden)= 0.60779E-02
rms(prec ) = 0.10339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
2.5234 2.4605 1.0016 1.0016 0.8538 0.8538 0.7604 0.5601 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18604.21922363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.96662589
PAW double counting = 19237.19397590 -19479.40449665
entropy T*S EENTRO = 0.01529493
eigenvalues EBANDS = -1802.64848856
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.88785607 eV
energy without entropy = -123.90315100 energy(sigma->0) = -123.89295438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7800573E-03 (-0.4528125E-04)
number of electron 165.9999978 magnetization
augmentation part 53.5360899 magnetization
Broyden mixing:
rms(total) = 0.37893E-02 rms(broyden)= 0.37837E-02
rms(prec ) = 0.69376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.8431 2.3452 1.8845 0.9579 0.9579 0.8886 0.8886 0.6181 0.6181 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18605.95729644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.97135080
PAW double counting = 19233.67086958 -19475.83218655
entropy T*S EENTRO = 0.01491146
eigenvalues EBANDS = -1800.96474104
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.88863613 eV
energy without entropy = -123.90354759 energy(sigma->0) = -123.89360662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1045768E-02 (-0.3317068E-04)
number of electron 165.9999978 magnetization
augmentation part 53.5352497 magnetization
Broyden mixing:
rms(total) = 0.23779E-02 rms(broyden)= 0.23747E-02
rms(prec ) = 0.38946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
3.6931 2.4776 1.9646 1.1821 1.0142 1.0142 0.8292 0.8292 0.6206 0.6206
0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18608.56989997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.98723543
PAW double counting = 19228.41774826 -19470.51263878
entropy T*S EENTRO = 0.01451236
eigenvalues EBANDS = -1798.43509526
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.88968190 eV
energy without entropy = -123.90419425 energy(sigma->0) = -123.89451935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4524039E-03 (-0.1193164E-04)
number of electron 165.9999978 magnetization
augmentation part 53.5366573 magnetization
Broyden mixing:
rms(total) = 0.19300E-02 rms(broyden)= 0.19273E-02
rms(prec ) = 0.23762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
4.1604 2.3807 2.3807 1.2146 1.2146 0.9246 0.9246 0.8626 0.8626 0.6292
0.6292 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18609.84998152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.99302606
PAW double counting = 19226.44825391 -19468.53448345
entropy T*S EENTRO = 0.01501922
eigenvalues EBANDS = -1797.17042458
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.89013430 eV
energy without entropy = -123.90515353 energy(sigma->0) = -123.89514071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1697440E-03 (-0.4715289E-05)
number of electron 165.9999978 magnetization
augmentation part 53.5357371 magnetization
Broyden mixing:
rms(total) = 0.75374E-03 rms(broyden)= 0.75263E-03
rms(prec ) = 0.97522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
5.2260 2.6155 2.4613 1.6676 1.2852 0.9278 0.9278 0.9653 0.8712 0.8712
0.6485 0.6160 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18610.38569640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.99958579
PAW double counting = 19229.06053215 -19471.12743639
entropy T*S EENTRO = 0.01488193
eigenvalues EBANDS = -1796.66062719
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.89030405 eV
energy without entropy = -123.90518598 energy(sigma->0) = -123.89526469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7364305E-04 (-0.1881966E-05)
number of electron 165.9999978 magnetization
augmentation part 53.5357175 magnetization
Broyden mixing:
rms(total) = 0.46258E-03 rms(broyden)= 0.46194E-03
rms(prec ) = 0.54020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
5.7704 2.8148 2.4637 1.7567 1.3016 0.9092 0.9092 0.9551 0.9551 0.8058
0.8058 0.3782 0.6494 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18610.65696442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.00005362
PAW double counting = 19230.08657449 -19472.15028965
entropy T*S EENTRO = 0.01490102
eigenvalues EBANDS = -1796.39310880
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.89037769 eV
energy without entropy = -123.90527871 energy(sigma->0) = -123.89534469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8260355E-05 (-0.2229113E-06)
number of electron 165.9999978 magnetization
augmentation part 53.5357175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2453.88493887
-Hartree energ DENC = -18610.70442060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.99964835
PAW double counting = 19230.32380568 -19472.38749480
entropy T*S EENTRO = 0.01491842
eigenvalues EBANDS = -1796.34529907
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.89038595 eV
energy without entropy = -123.90530437 energy(sigma->0) = -123.89535876
--------------------------------------------------------------------------------------------------------
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)
1-105.4682 2-105.1843 3-104.9304 4-105.3995 5-105.7436
6-105.7745 7 -73.6047 8 -72.8524 9 -72.8447 10 -72.7020
11 -72.4725 12 -73.6426 13 -74.0333 14 -73.4249 15 -73.1104
16 -74.0066 17 -74.5099 18 -73.4146 19 -74.0967 20 -36.2296
21 -38.5909 22 -37.0734 23 -36.2560
E-fermi : 0.9477 XC(G=0): -7.6463 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8889 2.00000
2 -20.7465 2.00000
3 -20.6097 2.00000
4 -20.4934 2.00000
5 -20.3919 2.00000
6 -20.3491 2.00000
7 -20.2990 2.00000
8 -20.2773 2.00000
9 -20.1741 2.00000
10 -20.1606 2.00000
11 -20.1529 2.00000
12 -20.0750 2.00000
13 -20.0353 2.00000
14 -20.0295 2.00000
15 -20.0215 2.00000
16 -20.0012 2.00000
17 -19.9078 2.00000
18 -19.8172 2.00000
19 -19.8003 2.00000
20 -19.7608 2.00000
21 -19.7528 2.00000
22 -19.7345 2.00000
23 -19.7227 2.00000
24 -19.7012 2.00000
25 -19.5330 2.00000
26 -19.5074 2.00000
27 -19.4588 2.00000
28 -19.3256 2.00000
29 -19.3073 2.00000
30 -19.2291 2.00000
31 -18.5938 2.00000
32 -17.5616 2.00000
33 -17.3445 2.00000
34 -17.2222 2.00000
35 -16.3261 2.00000
36 -15.9788 2.00000
37 -15.8188 2.00000
38 -15.5441 2.00000
39 -15.2166 2.00000
40 -15.0810 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.783E+02 0.744E+02 -.103E+04 0.922E+02 -.868E+02 0.105E+04 -.138E+02 0.123E+02 -.155E+02 0.358E-03 -.249E-03 0.249E-02
-.220E+02 0.575E+02 0.149E+02 0.299E+02 -.640E+02 -.290E+02 -.858E+01 0.679E+01 0.137E+02 -.174E-03 0.576E-03 0.165E-02
0.363E+02 0.543E+02 -.502E+03 -.359E+02 -.559E+02 0.502E+03 -.400E+00 0.156E+01 -.859E-01 -.521E-04 -.128E-03 0.128E-02
-.436E+02 0.500E+02 0.463E+03 0.439E+02 -.530E+02 -.459E+03 -.268E+00 0.294E+01 -.290E+01 -.361E-03 0.145E-03 -.159E-02
0.613E+02 0.620E+02 0.106E+04 -.723E+02 -.731E+02 -.107E+04 0.111E+02 0.111E+02 0.185E+02 0.195E-03 0.185E-03 -.180E-02
0.680E+02 0.630E+02 -.608E+02 -.778E+02 -.724E+02 0.749E+02 0.989E+01 0.951E+01 -.140E+02 0.637E-03 0.378E-03 -.253E-02
0.541E+02 -.406E+02 0.454E+03 -.573E+02 0.403E+02 -.451E+03 0.325E+01 0.331E+00 -.348E+01 0.343E-04 -.353E-03 -.163E-02
-.359E+02 -.467E+02 0.533E+02 0.251E+02 0.435E+02 -.782E+02 0.106E+02 0.309E+01 0.248E+02 -.141E-03 -.290E-03 -.179E-02
-.579E+02 -.580E+02 0.104E+04 0.693E+02 0.696E+02 -.106E+04 -.114E+02 -.116E+02 0.176E+02 -.116E-03 -.106E-03 -.179E-02
-.195E+02 -.128E+02 -.915E+02 0.353E+02 0.361E+02 0.923E+02 -.159E+02 -.239E+02 -.362E+00 0.342E-03 0.951E-03 0.187E-03
-.129E+02 -.133E+02 0.227E+02 0.146E+02 0.138E+02 -.228E+02 -.267E+01 -.738E+00 -.102E+01 -.791E-04 -.121E-03 0.196E-03
-.366E+02 -.257E+02 -.725E+02 0.406E+02 0.285E+02 0.795E+02 -.386E+01 -.263E+01 -.676E+01 0.386E-03 0.201E-03 0.532E-03
0.341E+02 0.468E+02 -.325E+02 -.372E+02 -.509E+02 0.361E+02 0.338E+01 0.442E+01 -.424E+01 0.162E-03 0.353E-03 -.251E-05
-.372E+01 -.938E+01 0.334E+02 0.400E+01 0.966E+01 -.346E+02 0.184E+01 0.628E+00 0.206E+01 -.224E-04 -.797E-04 0.175E-03
-----------------------------------------------------------------------------------------------
-.951E+01 0.320E+01 -.183E+02 0.293E-13 0.533E-14 -.256E-12 0.950E+01 -.323E+01 0.183E+02 0.184E-03 -.138E-03 0.351E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.90329 3.02961 6.63188 -0.948713 -0.206723 0.528268
2.96210 3.07630 9.78023 -0.167207 -0.124977 -0.026015
0.55733 0.69644 8.28601 -0.298452 0.055997 0.108811
3.96029 4.15821 0.67671 0.109714 0.096454 -0.287707
1.56014 1.76773 17.71129 -0.055951 -0.051230 0.111551
1.42363 1.59513 2.51451 0.014491 -0.026926 -0.236222
3.89124 4.00264 8.23387 -0.588099 -0.145116 -0.510584
1.23007 4.26144 6.32832 1.344804 -0.232157 0.594911
1.58606 4.46951 9.99752 -0.105342 -0.061715 -0.112926
4.34959 1.72292 10.04237 0.065123 -0.155176 0.064370
4.37262 1.61746 6.66311 -0.695438 0.300368 -0.322456
2.02143 2.07581 8.25416 -0.017542 -0.036003 -0.275073
2.43451 0.75208 0.86108 0.015556 -0.001509 0.310846
0.18493 0.38255 17.37777 0.030340 0.023761 -0.045538
0.00924 0.20956 2.43914 0.033706 0.053252 0.150474
0.54095 2.62009 0.87390 0.007553 0.016663 0.315927
2.85328 3.10835 2.31203 -0.173857 -0.143168 -0.090899
2.93789 3.14517 17.43959 -0.022831 -0.026051 -0.071340
1.63041 1.88183 4.50744 -0.151600 -0.547087 0.404857
4.48517 3.62268 5.31227 -0.992563 -0.225004 -1.163893
3.30214 3.40409 3.12202 0.140570 0.140344 0.235985
1.12952 1.22199 5.10229 0.327110 0.391826 -0.580734
3.69181 3.37808 4.82953 2.128630 0.904175 0.897386
-----------------------------------------------------------------------------------
total drift: -0.011142 -0.030146 0.021746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -123.8903859491 eV
energy without entropy= -123.9053043728 energy(sigma->0) = -123.89535876
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.856 0.801 10.098 11.755
2 0.890 0.891 10.112 11.893
3 0.787 0.799 10.139 11.725
4 0.779 0.823 10.159 11.761
5 0.882 0.894 10.116 11.892
6 0.819 0.845 10.145 11.810
7 1.261 2.866 0.003 4.130
8 1.283 2.717 0.002 4.001
9 1.279 2.749 0.003 4.031
10 1.278 2.751 0.003 4.033
11 1.270 2.788 0.003 4.060
12 1.260 2.866 0.003 4.130
13 1.259 2.864 0.003 4.127
14 1.278 2.756 0.003 4.037
15 1.268 2.800 0.003 4.071
16 1.259 2.862 0.003 4.125
17 1.251 2.908 0.008 4.167
18 1.276 2.762 0.003 4.041
19 1.257 2.853 0.007 4.117
20 0.113 0.001 0.000 0.114
21 0.154 0.006 0.000 0.160
22 0.135 0.005 0.000 0.140
23 0.139 0.001 0.000 0.140
--------------------------------------------------
tot 22.03 41.61 60.82 124.46
total amount of memory used by VASP MPI-rank0 87187. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3236. 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): 77.141
User time (sec): 62.099
System time (sec): 15.042
Elapsed time (sec): 77.123
Maximum memory used (kb): 550508.
Average memory used (kb): N/A
Minor page faults: 192216
Major page faults: 0
Voluntary context switches: 1009