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 19:16:38
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 0.704 0.695 0.362- 20 1.70 8 1.97 7 2.03 12 2.15 11 2.15 2 3.16
2 0.680 0.647 0.534- 10 1.96 9 1.96 7 2.02 12 2.04 1 3.16
3 0.204 0.145 0.459- 12 2.03 7 2.05 8 2.11 9 2.15 11 2.20 10 2.22
4 0.830 0.878 0.030- 13 2.05 16 2.05 15 2.13 14 2.13 18 2.16 17 2.25
5 0.322 0.369 0.958- 18 1.96 14 1.98 13 2.04 16 2.04 6 3.15
6 0.288 0.338 0.129- 15 1.95 19 2.02 16 2.07 13 2.07 17 2.12 5 3.15
7 0.884 0.855 0.454- 2 2.02 1 2.03 3 2.05
8 0.374 0.947 0.367- 1 1.97 3 2.11
9 0.396 0.941 0.552- 2 1.96 3 2.15
10 0.975 0.362 0.549- 2 1.96 3 2.22
11 0.977 0.332 0.367- 22 1.01 1 2.15 3 2.20
12 0.492 0.460 0.446- 3 2.03 2 2.04 1 2.15
13 0.504 0.157 0.043- 5 2.04 4 2.05 6 2.07
14 0.031 0.079 0.940- 5 1.98 4 2.13
15 0.999 0.045 0.128- 6 1.95 4 2.13
16 0.109 0.552 0.043- 5 2.04 4 2.05 6 2.07
17 0.604 0.653 0.121- 21 0.98 6 2.12 4 2.25
18 0.611 0.661 0.943- 5 1.96 4 2.16
19 0.320 0.405 0.237- 23 0.99 6 2.02
20 0.835 0.743 0.277- 1 1.70
21 0.701 0.723 0.164- 17 0.98
22 0.113 0.311 0.325- 11 1.01
23 0.453 0.564 0.243- 19 0.99
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)
0.703594820 0.695124410 0.362372380
0.679892470 0.647224880 0.534062840
0.203656570 0.145040080 0.459392440
0.829532000 0.878011930 0.029713640
0.321774090 0.369488420 0.958179060
0.288180800 0.337576880 0.128998300
0.884050270 0.855198480 0.453905680
0.373690030 0.947210020 0.366557810
0.395691190 0.941013230 0.551553940
0.974816520 0.361649680 0.548524930
0.977482850 0.332434190 0.366908100
0.491525240 0.459606660 0.446418870
0.504206760 0.157438680 0.042615230
0.030695280 0.079060260 0.940037280
0.999107360 0.045192670 0.127788800
0.108980390 0.552266300 0.042528150
0.603620910 0.653235490 0.120731780
0.611257860 0.660663000 0.943364700
0.319558510 0.405168490 0.237320110
0.834915660 0.742725540 0.277175950
0.700934380 0.723041670 0.164094970
0.112964540 0.311053150 0.324790260
0.452570630 0.563881310 0.243248580
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)
0.70359482 0.69512441 0.36237238
0.67989247 0.64722488 0.53406284
0.20365657 0.14504008 0.45939244
0.82953200 0.87801193 0.02971364
0.32177409 0.36948842 0.95817906
0.28818080 0.33757688 0.12899830
0.88405027 0.85519848 0.45390568
0.37369003 0.94721002 0.36655781
0.39569119 0.94101323 0.55155394
0.97481652 0.36164968 0.54852493
0.97748285 0.33243419 0.36690810
0.49152524 0.45960666 0.44641887
0.50420676 0.15743868 0.04261523
0.03069528 0.07906026 0.94003728
0.99910736 0.04519267 0.12778880
0.10898039 0.55226630 0.04252815
0.60362091 0.65323549 0.12073178
0.61125786 0.66066300 0.94336470
0.31955851 0.40516849 0.23732011
0.83491566 0.74272554 0.27717595
0.70093438 0.72304167 0.16409497
0.11296454 0.31105315 0.32479026
0.45257063 0.56388131 0.24324858
position of ions in cartesian coordinates (Angst):
3.33311863 3.29299201 6.65778077
3.22083420 3.06607901 9.81220838
0.96477616 0.68709402 8.44030705
3.92971706 4.15937958 0.54592158
1.52433074 1.75036641 17.60439391
1.36519026 1.59919283 2.37005481
4.18798482 4.05130610 8.33950012
1.77027057 4.48718961 6.73467867
1.87449600 4.45783374 10.13356817
4.61796906 1.71323218 10.07791689
4.63060018 1.57483052 6.74111446
2.32848777 2.17728084 8.20194676
2.38856356 0.74582954 0.78295939
0.14541183 0.37452980 17.27107934
4.73304132 0.21408988 2.34783295
0.51626953 2.61623458 0.78135949
2.85951523 3.09455289 2.21817602
2.89569352 3.12973901 17.33221323
1.51383494 1.91939253 4.36022542
3.95522091 3.51849142 5.09248721
3.32051541 3.42524361 3.01487750
0.53514353 1.47354276 5.96729350
2.14394927 2.67125801 4.46914778
--------------------------------------------------------------------------------------------------------
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 87186. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3235. 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 1356
Maximum index for augmentation-charges 2736 (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 : 1032
total energy-change (2. order) : 0.2464444E+04 (-0.6425806E+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 = 1414.66594131
-Hartree energ DENC = -17353.77516384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.83282618
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01384528
eigenvalues EBANDS = 591.21508873
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2464.44387960 eV
energy without entropy = 2464.45772488 energy(sigma->0) = 2464.44849469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2102238E+04 (-0.2027406E+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 = 1414.66594131
-Hartree energ DENC = -17353.77516384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.83282618
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01288662
eigenvalues EBANDS = -1511.04962549
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.20589728 eV
energy without entropy = 362.19301066 energy(sigma->0) = 362.20160174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.4682708E+03 (-0.4552755E+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 = 1414.66594131
-Hartree energ DENC = -17353.77516384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.83282618
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00129132
eigenvalues EBANDS = -1979.30880884
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.06488138 eV
energy without entropy = -106.06617269 energy(sigma->0) = -106.06531182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4139937E+02 (-0.4079350E+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 = 1414.66594131
-Hartree energ DENC = -17353.77516384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.83282618
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00832862
eigenvalues EBANDS = -2020.71521614
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.46425136 eV
energy without entropy = -147.47257999 energy(sigma->0) = -147.46702757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1561526E+01 (-0.1553717E+01)
number of electron 166.0000095 magnetization
augmentation part 56.3514051 magnetization
Broyden mixing:
rms(total) = 0.28510E+01 rms(broyden)= 0.28484E+01
rms(prec ) = 0.31725E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17353.77516384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.83282618
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00848394
eigenvalues EBANDS = -2022.27689792
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.02577783 eV
energy without entropy = -149.03426177 energy(sigma->0) = -149.02860581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2321383E+02 (-0.8630480E+01)
number of electron 166.0000082 magnetization
augmentation part 53.5346607 magnetization
Broyden mixing:
rms(total) = 0.11047E+01 rms(broyden)= 0.11022E+01
rms(prec ) = 0.11473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17536.69205810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.74854102
PAW double counting = 16089.04799620 -16320.65984123
entropy T*S EENTRO = 0.02232479
eigenvalues EBANDS = -1845.26837034
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.81194916 eV
energy without entropy = -125.83427395 energy(sigma->0) = -125.81939075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2001437E+00 (-0.1113899E+01)
number of electron 166.0000084 magnetization
augmentation part 53.6081868 magnetization
Broyden mixing:
rms(total) = 0.67730E+00 rms(broyden)= 0.67718E+00
rms(prec ) = 0.70712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
1.1577 1.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17538.36382675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.20894612
PAW double counting = 17563.25442886 -17798.63622168
entropy T*S EENTRO = 0.01685714
eigenvalues EBANDS = -1839.48173508
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.01209288 eV
energy without entropy = -126.02895002 energy(sigma->0) = -126.01771193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.2423041E+00 (-0.1472745E+00)
number of electron 166.0000084 magnetization
augmentation part 53.6884030 magnetization
Broyden mixing:
rms(total) = 0.22617E+00 rms(broyden)= 0.22604E+00
rms(prec ) = 0.25251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
2.2113 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17534.25999871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.61402689
PAW double counting = 18870.16834106 -19111.52028932
entropy T*S EENTRO = 0.01896563
eigenvalues EBANDS = -1836.78029282
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.76978876 eV
energy without entropy = -125.78875439 energy(sigma->0) = -125.77611064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.9318682E-02 (-0.9829495E-01)
number of electron 166.0000087 magnetization
augmentation part 53.5785721 magnetization
Broyden mixing:
rms(total) = 0.17121E+00 rms(broyden)= 0.17052E+00
rms(prec ) = 0.22204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
2.2837 0.9526 0.9526 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17548.28425927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.09059654
PAW double counting = 19495.52075286 -19738.93594048
entropy T*S EENTRO = -0.00828930
eigenvalues EBANDS = -1821.15142629
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.77910744 eV
energy without entropy = -125.77081814 energy(sigma->0) = -125.77634434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.5847629E-01 (-0.2971860E-01)
number of electron 166.0000085 magnetization
augmentation part 53.6237563 magnetization
Broyden mixing:
rms(total) = 0.58247E-01 rms(broyden)= 0.57655E-01
rms(prec ) = 0.69035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.3642 1.0092 1.0092 0.7510 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17549.23966646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.18018120
PAW double counting = 19538.87166894 -19782.59985330
entropy T*S EENTRO = 0.01495154
eigenvalues EBANDS = -1819.93737157
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72063115 eV
energy without entropy = -125.73558269 energy(sigma->0) = -125.72561499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.5768964E-03 (-0.4342273E-02)
number of electron 166.0000085 magnetization
augmentation part 53.5758985 magnetization
Broyden mixing:
rms(total) = 0.34952E-01 rms(broyden)= 0.34902E-01
rms(prec ) = 0.43981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
2.3187 1.6793 0.9516 0.9516 0.5894 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17553.74896068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.34071924
PAW double counting = 19583.96520809 -19827.93141313
entropy T*S EENTRO = 0.00854953
eigenvalues EBANDS = -1815.34476958
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72120804 eV
energy without entropy = -125.72975757 energy(sigma->0) = -125.72405789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1406354E-02 (-0.7583189E-03)
number of electron 166.0000085 magnetization
augmentation part 53.5925050 magnetization
Broyden mixing:
rms(total) = 0.21472E-01 rms(broyden)= 0.21337E-01
rms(prec ) = 0.31102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
2.4170 1.9839 0.9439 0.9439 0.8099 0.6605 0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17557.00346567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.36537878
PAW double counting = 19572.42835999 -19816.73895012
entropy T*S EENTRO = 0.01660967
eigenvalues EBANDS = -1811.78000556
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72261440 eV
energy without entropy = -125.73922407 energy(sigma->0) = -125.72815095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1693602E-03 (-0.2926013E-03)
number of electron 166.0000085 magnetization
augmentation part 53.5885332 magnetization
Broyden mixing:
rms(total) = 0.10126E-01 rms(broyden)= 0.10116E-01
rms(prec ) = 0.15928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
2.3636 2.3636 1.0422 1.0422 0.8627 0.8627 0.6366 0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17559.40438825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.37449628
PAW double counting = 19572.46119060 -19816.89845865
entropy T*S EENTRO = 0.01354860
eigenvalues EBANDS = -1809.25863085
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72278376 eV
energy without entropy = -125.73633236 energy(sigma->0) = -125.72729996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.9186261E-03 (-0.1288355E-03)
number of electron 166.0000085 magnetization
augmentation part 53.5894616 magnetization
Broyden mixing:
rms(total) = 0.54115E-02 rms(broyden)= 0.54000E-02
rms(prec ) = 0.95306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
2.3934 2.3934 1.2526 1.0288 1.0288 0.8336 0.8336 0.6453 0.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17561.78580160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.37666780
PAW double counting = 19560.97544234 -19805.44755514
entropy T*S EENTRO = 0.01268458
eigenvalues EBANDS = -1806.84459887
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72370238 eV
energy without entropy = -125.73638697 energy(sigma->0) = -125.72793058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.8088787E-03 (-0.4313181E-04)
number of electron 166.0000085 magnetization
augmentation part 53.5886866 magnetization
Broyden mixing:
rms(total) = 0.42434E-02 rms(broyden)= 0.42200E-02
rms(prec ) = 0.68054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
3.0404 2.3755 1.7963 0.9873 0.9873 0.9275 0.9275 0.6859 0.6859 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17563.71634106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.38894895
PAW double counting = 19556.13138654 -19800.57000917
entropy T*S EENTRO = 0.01177170
eigenvalues EBANDS = -1804.95972673
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72451126 eV
energy without entropy = -125.73628296 energy(sigma->0) = -125.72843516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.7815862E-03 (-0.3372020E-04)
number of electron 166.0000085 magnetization
augmentation part 53.5884407 magnetization
Broyden mixing:
rms(total) = 0.24047E-02 rms(broyden)= 0.24006E-02
rms(prec ) = 0.37047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
3.3831 2.4434 1.9787 1.0517 1.0364 1.0364 0.8944 0.8944 0.6728 0.6728
0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17565.80501429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.40581280
PAW double counting = 19551.83383328 -19796.24198042
entropy T*S EENTRO = 0.01202854
eigenvalues EBANDS = -1802.91943126
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72529285 eV
energy without entropy = -125.73732139 energy(sigma->0) = -125.72930236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3542940E-03 (-0.1127952E-04)
number of electron 166.0000085 magnetization
augmentation part 53.5890817 magnetization
Broyden mixing:
rms(total) = 0.16532E-02 rms(broyden)= 0.16503E-02
rms(prec ) = 0.22431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
4.0697 2.3358 2.3358 1.4560 1.0407 0.9913 0.9913 0.9104 0.9104 0.3532
0.6387 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17566.71138406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.41163979
PAW double counting = 19552.00265536 -19796.38912398
entropy T*S EENTRO = 0.01217625
eigenvalues EBANDS = -1802.04106901
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72564714 eV
energy without entropy = -125.73782339 energy(sigma->0) = -125.72970589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1974320E-03 (-0.5470510E-05)
number of electron 166.0000085 magnetization
augmentation part 53.5888857 magnetization
Broyden mixing:
rms(total) = 0.78589E-03 rms(broyden)= 0.78501E-03
rms(prec ) = 0.10036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
4.8680 2.5122 2.5122 1.5641 0.3532 0.9301 0.9301 1.0722 1.0150 0.9270
0.9270 0.6507 0.6507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17567.37035264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.41602459
PAW double counting = 19553.26079685 -19797.63346485
entropy T*S EENTRO = 0.01220197
eigenvalues EBANDS = -1801.40050901
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72584458 eV
energy without entropy = -125.73804655 energy(sigma->0) = -125.72991190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5537995E-04 (-0.1252159E-05)
number of electron 166.0000085 magnetization
augmentation part 53.5890083 magnetization
Broyden mixing:
rms(total) = 0.38412E-03 rms(broyden)= 0.38370E-03
rms(prec ) = 0.46358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
5.5941 2.7757 2.4827 1.6825 1.3004 0.3532 1.0189 1.0189 0.9062 0.9062
0.9218 0.9218 0.6471 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17567.61291233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.41613474
PAW double counting = 19554.28893493 -19798.65611576
entropy T*S EENTRO = 0.01219992
eigenvalues EBANDS = -1801.16359996
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72589996 eV
energy without entropy = -125.73809988 energy(sigma->0) = -125.72996660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1133975E-04 (-0.3829667E-06)
number of electron 166.0000085 magnetization
augmentation part 53.5890672 magnetization
Broyden mixing:
rms(total) = 0.19468E-03 rms(broyden)= 0.19431E-03
rms(prec ) = 0.22824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
6.0415 2.9822 2.4555 1.9616 1.4356 0.3532 1.0891 1.0891 0.9510 0.9510
0.9311 0.8724 0.8724 0.6465 0.6465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17567.69236926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.41645301
PAW double counting = 19554.72035069 -19799.08621074
entropy T*S EENTRO = 0.01221552
eigenvalues EBANDS = -1801.08580902
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72591130 eV
energy without entropy = -125.73812682 energy(sigma->0) = -125.72998314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2423549E-05 (-0.1708945E-06)
number of electron 166.0000085 magnetization
augmentation part 53.5890672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1414.66594131
-Hartree energ DENC = -17567.71988093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.41669832
PAW double counting = 19554.81661819 -19799.18325942
entropy T*S EENTRO = 0.01221591
eigenvalues EBANDS = -1801.05776429
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.72591372 eV
energy without entropy = -125.73812963 energy(sigma->0) = -125.72998569
--------------------------------------------------------------------------------------------------------
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)
1-104.9440 2-105.1474 3-104.7746 4-105.5223 5-105.9099
6-105.6279 7 -73.4945 8 -72.2442 9 -72.9247 10 -72.7471
11 -73.4679 12 -73.3432 13 -74.1409 14 -73.6600 15 -73.0467
16 -74.1392 17 -74.3058 18 -73.5753 19 -74.1487 20 -34.9431
21 -38.3496 22 -36.8672 23 -38.2957
E-fermi : 0.8888 XC(G=0): -7.6370 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0025 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 318.36064 318.36064 318.36064
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-.175E+02 -.165E+02 0.218E+04 0.176E+02 0.166E+02 -.218E+04 -.741E-01 -.990E-01 -.558E+01 0.205E-03 0.169E-03 -.454E-04
-.101E+02 0.155E+02 -.558E+02 0.569E+01 -.193E+02 0.560E+02 0.486E+01 0.420E+01 0.387E+00 0.418E-03 0.573E-03 -.670E-02
-.537E+02 -.492E+02 -.465E+03 0.563E+02 0.528E+02 0.466E+03 -.223E+01 -.332E+01 -.617E+00 0.115E-03 0.635E-04 0.175E-02
0.686E+02 -.416E+02 0.840E+02 -.803E+02 0.490E+02 -.974E+02 0.113E+02 -.720E+01 0.136E+02 -.191E-03 -.194E-03 0.966E-03
0.659E+02 -.661E+02 -.101E+04 -.778E+02 0.777E+02 0.103E+04 0.119E+02 -.116E+02 -.182E+02 -.192E-03 0.157E-03 0.194E-02
-.679E+02 0.654E+02 -.984E+03 0.798E+02 -.778E+02 0.100E+04 -.117E+02 0.122E+02 -.160E+02 0.144E-03 -.217E-03 0.178E-02
0.152E+02 0.388E+02 0.260E+02 -.334E+02 -.429E+02 -.102E+02 0.184E+02 0.407E+01 -.162E+02 -.418E-03 0.420E-03 0.147E-02
0.436E+02 0.467E+02 -.376E+03 -.450E+02 -.466E+02 0.370E+03 0.147E+01 -.768E-01 0.635E+01 0.113E-03 -.110E-03 0.174E-02
-.526E+02 0.579E+02 0.413E+03 0.536E+02 -.616E+02 -.410E+03 -.778E+00 0.361E+01 -.329E+01 0.108E-03 0.141E-04 -.130E-02
0.604E+02 0.601E+02 0.102E+04 -.710E+02 -.707E+02 -.104E+04 0.107E+02 0.107E+02 0.191E+02 -.120E-03 -.134E-03 -.373E-03
0.784E+02 0.778E+02 -.108E+03 -.897E+02 -.892E+02 0.122E+03 0.109E+02 0.110E+02 -.140E+02 0.189E-04 -.691E-04 -.243E-02
0.585E+02 -.520E+02 0.417E+03 -.624E+02 0.531E+02 -.414E+03 0.375E+01 -.868E+00 -.298E+01 0.268E-04 0.122E-03 -.128E-02
-.383E+02 -.435E+02 0.345E+01 0.275E+02 0.380E+02 -.271E+02 0.108E+02 0.547E+01 0.234E+02 -.268E-03 -.271E-03 -.266E-02
-.578E+02 -.582E+02 0.995E+03 0.690E+02 0.695E+02 -.101E+04 -.111E+02 -.113E+02 0.175E+02 0.153E-03 0.168E-03 -.252E-03
0.203E+02 0.222E+02 -.154E+03 -.415E+02 -.468E+02 0.170E+03 0.212E+02 0.247E+02 -.161E+02 0.228E-04 0.310E-03 -.129E-02
-.195E+02 -.135E+02 0.526E+02 0.204E+02 0.139E+02 -.550E+02 -.105E+01 -.354E+00 0.192E+01 0.694E-05 -.574E-04 -.293E-04
-.365E+02 -.275E+02 -.792E+02 0.405E+02 0.304E+02 0.858E+02 -.391E+01 -.286E+01 -.647E+01 -.173E-03 -.147E-03 -.643E-03
-.350E+02 0.103E+02 0.636E+02 0.390E+02 -.109E+02 -.686E+02 -.458E+01 0.870E+00 0.554E+01 0.194E-04 0.481E-04 0.458E-04
-.452E+02 -.592E+02 -.150E+02 0.497E+02 0.648E+02 0.158E+02 -.486E+01 -.589E+01 -.978E+00 0.347E-04 0.418E-04 -.187E-03
-----------------------------------------------------------------------------------------------
-.621E+02 -.274E+02 0.108E+01 0.107E-12 -.853E-13 -.549E-12 0.621E+02 0.273E+02 -.103E+01 0.534E-03 0.350E-03 -.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.33312 3.29299 6.65778 0.370742 -0.206288 0.681004
3.22083 3.06608 9.81221 0.110638 -0.222468 -0.260805
0.96478 0.68709 8.44031 -0.129590 -0.215962 -0.172154
3.92972 4.15938 0.54592 0.008272 0.021529 0.587357
1.52433 1.75037 17.60439 0.018558 0.018575 0.221124
1.36519 1.59919 2.37005 0.405786 0.392458 0.549230
4.18798 4.05131 8.33950 0.388541 0.305793 -0.063074
1.77027 4.48719 6.73468 -0.395549 0.192638 0.178608
1.87450 4.45783 10.13357 -0.026403 0.050851 0.114103
4.61797 1.71323 10.07792 0.225981 -0.158146 0.053906
4.63060 1.57483 6.74111 0.229381 -0.063897 -0.326632
2.32849 2.17728 8.20195 0.052488 -0.047634 0.073359
2.38856 0.74583 0.78296 0.256840 -0.156822 -0.300954
0.14541 0.37453 17.27108 -0.016911 -0.007950 -0.121723
4.73304 0.21409 2.34783 -0.432125 -0.425816 -0.245748
0.51627 2.61623 0.78136 -0.138191 0.254639 -0.301428
2.85952 3.09455 2.21818 0.012779 0.033524 -0.246601
2.89569 3.12974 17.33221 0.053250 0.053497 -0.103466
1.51383 1.91939 4.36023 0.019362 0.030594 -0.161859
3.95522 3.51849 5.09249 -0.144308 0.085937 -0.542025
3.32052 3.42524 3.01488 0.119258 0.085838 0.055538
0.53514 1.47354 5.96729 -0.581594 0.238777 0.514928
2.14395 2.67126 4.46915 -0.407206 -0.259666 -0.182689
-----------------------------------------------------------------------------------
total drift: 0.037452 -0.022066 0.050364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -125.7259137193 eV
energy without entropy= -125.7381296275 energy(sigma->0) = -125.72998569
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.865 0.921 10.119 11.905
2 0.883 0.905 10.120 11.907
3 0.778 0.812 10.153 11.742
4 0.781 0.811 10.150 11.742
5 0.885 0.889 10.114 11.888
6 0.819 0.884 10.168 11.871
7 1.257 2.881 0.004 4.142
8 1.269 2.802 0.003 4.074
9 1.277 2.762 0.004 4.042
10 1.276 2.757 0.003 4.036
11 1.251 2.887 0.007 4.145
12 1.261 2.851 0.003 4.116
13 1.260 2.866 0.003 4.129
14 1.278 2.760 0.004 4.042
15 1.268 2.801 0.004 4.073
16 1.259 2.867 0.003 4.130
17 1.251 2.903 0.008 4.161
18 1.276 2.763 0.003 4.043
19 1.263 2.856 0.009 4.128
20 0.138 0.001 0.000 0.138
21 0.152 0.006 0.000 0.158
22 0.140 0.005 0.000 0.145
23 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 22.04 41.99 60.88 124.92
total amount of memory used by VASP MPI-rank0 87186. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3235. 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): 79.747
User time (sec): 63.814
System time (sec): 15.933
Elapsed time (sec): 80.207
Maximum memory used (kb): 552764.
Average memory used (kb): N/A
Minor page faults: 184089
Major page faults: 0
Voluntary context switches: 1226