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 07:54:33
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 0.605 0.611 0.345- 23 1.77 11 2.00 8 2.12 12 2.12 7 2.18 19 2.39 2 3.20
2 0.585 0.642 0.519- 10 1.98 9 1.98 7 2.01 12 2.04 1 3.20
3 0.073 0.153 0.449- 11 2.03 7 2.03 12 2.03 10 2.16 9 2.17 8 2.44
4 0.846 0.883 0.040- 13 2.03 16 2.03 15 2.08 14 2.16 18 2.16 17 2.28
5 0.338 0.379 0.968- 18 1.97 14 1.98 16 2.03 13 2.03 6 3.17
6 0.312 0.340 0.140- 15 1.97 19 2.04 17 2.07 13 2.11 16 2.13 5 3.17
7 0.792 0.833 0.437- 2 2.01 3 2.03 1 2.18
8 0.269 0.906 0.344- 20 1.01 1 2.12 3 2.44
9 0.299 0.939 0.536- 2 1.98 3 2.17
10 0.881 0.360 0.541- 2 1.98 3 2.16
11 0.904 0.318 0.357- 1 2.00 3 2.03
12 0.400 0.427 0.436- 3 2.03 2 2.04 1 2.12
13 0.524 0.163 0.051- 5 2.03 4 2.03 6 2.11
14 0.049 0.086 0.949- 5 1.98 4 2.16
15 0.013 0.050 0.136- 6 1.97 4 2.08
16 0.122 0.558 0.052- 5 2.03 4 2.03 6 2.13
17 0.608 0.660 0.131- 21 0.98 6 2.07 4 2.28
18 0.629 0.669 0.953- 5 1.97 4 2.16
19 0.353 0.373 0.250- 22 1.03 6 2.04 1 2.39
20 0.103 0.822 0.317- 8 1.01
21 0.697 0.719 0.178- 17 0.98
22 0.253 0.216 0.279- 19 1.03
23 0.747 0.755 0.264- 1 1.77
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)
0.604887400 0.611298610 0.344858050
0.585262730 0.642454040 0.519029390
0.073469640 0.152620360 0.449027720
0.846376060 0.883364960 0.040039460
0.337984490 0.378704230 0.967973340
0.311520220 0.340126040 0.140290930
0.792163930 0.833050610 0.436844360
0.269457660 0.906017610 0.343761780
0.298761030 0.939136090 0.535658020
0.880779160 0.360433080 0.541078010
0.903590910 0.317888070 0.357150240
0.399695060 0.426837780 0.435882910
0.524136310 0.163364300 0.050585330
0.049360390 0.085961940 0.948821230
0.012760970 0.050020000 0.135797220
0.122120090 0.557682710 0.051513980
0.608150150 0.660327020 0.131497330
0.629331500 0.669019930 0.952577510
0.352518850 0.372969550 0.250262330
0.103287790 0.822202170 0.317159100
0.697071820 0.718625390 0.177553180
0.253123140 0.216384250 0.279184690
0.746889880 0.754816650 0.263737670
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)
0.60488740 0.61129861 0.34485805
0.58526273 0.64245404 0.51902939
0.07346964 0.15262036 0.44902772
0.84637606 0.88336496 0.04003946
0.33798449 0.37870423 0.96797334
0.31152022 0.34012604 0.14029093
0.79216393 0.83305061 0.43684436
0.26945766 0.90601761 0.34376178
0.29876103 0.93913609 0.53565802
0.88077916 0.36043308 0.54107801
0.90359091 0.31788807 0.35715024
0.39969506 0.42683778 0.43588291
0.52413631 0.16336430 0.05058533
0.04936039 0.08596194 0.94882123
0.01276097 0.05002000 0.13579722
0.12212009 0.55768271 0.05151398
0.60815015 0.66032702 0.13149733
0.62933150 0.66901993 0.95257751
0.35251885 0.37296955 0.25026233
0.10328779 0.82220217 0.31715910
0.69707182 0.71862539 0.17755318
0.25312314 0.21638425 0.27918469
0.74688988 0.75481665 0.26373767
position of ions in cartesian coordinates (Angst):
2.86551493 2.89588657 6.33599419
2.77254757 3.04347825 9.53600242
0.34804552 0.72300385 8.24987853
4.00951192 4.18473832 0.73563539
1.60112378 1.79402419 17.78434186
1.47575539 1.61126889 2.57753159
3.75269442 3.94638566 8.02603658
1.27649369 4.29205004 6.31585268
1.41531166 4.44894123 9.84151624
4.17248869 1.70746882 9.94109642
4.28055411 1.50592162 6.56183564
1.89346342 2.02204581 8.00837209
2.48297522 0.77390080 0.92939213
0.23383349 0.40722492 17.43246474
0.06045216 0.23695825 2.49496973
0.57851584 2.64189357 0.94645399
2.88097146 3.12814738 2.41596888
2.98131324 3.16932804 17.50147797
1.66997697 1.76685746 4.59800973
0.48930215 3.89499367 5.82708803
3.30221742 3.40432250 3.26214196
1.19911266 1.02507062 5.12939331
3.53821902 3.57577027 4.84558891
--------------------------------------------------------------------------------------------------------
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 1352
Maximum index for augmentation-charges 2740 (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) : 0.2457396E+04 (-0.6457429E+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 = 4065.66278571
-Hartree energ DENC = -20008.41160738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.92371615
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01036986
eigenvalues EBANDS = 587.71218618
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2457.39574329 eV
energy without entropy = 2457.40611315 energy(sigma->0) = 2457.39919991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2096876E+04 (-0.2026691E+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 = 4065.66278571
-Hartree energ DENC = -20008.41160738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.92371615
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00708508
eigenvalues EBANDS = -1509.16738359
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.51945830 eV
energy without entropy = 360.52654339 energy(sigma->0) = 360.52182000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.4665313E+03 (-0.4540465E+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 = 4065.66278571
-Hartree energ DENC = -20008.41160738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.92371615
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00412472
eigenvalues EBANDS = -1975.70989654
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.01184485 eV
energy without entropy = -106.01596957 energy(sigma->0) = -106.01321976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4144859E+02 (-0.4086500E+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 = 4065.66278571
-Hartree energ DENC = -20008.41160738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.92371615
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01081511
eigenvalues EBANDS = -2017.16517958
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.46043750 eV
energy without entropy = -147.47125261 energy(sigma->0) = -147.46404254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1385512E+01 (-0.1378535E+01)
number of electron 166.0000021 magnetization
augmentation part 56.3521557 magnetization
Broyden mixing:
rms(total) = 0.28241E+01 rms(broyden)= 0.28215E+01
rms(prec ) = 0.31411E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20008.41160738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.92371615
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01079463
eigenvalues EBANDS = -2018.55067111
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.84594950 eV
energy without entropy = -148.85674414 energy(sigma->0) = -148.84954771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2264219E+02 (-0.8492850E+01)
number of electron 166.0000013 magnetization
augmentation part 53.5427287 magnetization
Broyden mixing:
rms(total) = 0.10920E+01 rms(broyden)= 0.10895E+01
rms(prec ) = 0.11337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20184.63882452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.65787173
PAW double counting = 16036.24027978 -16267.20629774
entropy T*S EENTRO = 0.02976480
eigenvalues EBANDS = -1849.27285534
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.20375838 eV
energy without entropy = -126.23352318 energy(sigma->0) = -126.21367998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2400413E+00 (-0.1127200E+01)
number of electron 166.0000011 magnetization
augmentation part 53.6225628 magnetization
Broyden mixing:
rms(total) = 0.67282E+00 rms(broyden)= 0.67269E+00
rms(prec ) = 0.70207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
1.1824 1.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20186.11385125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.09069869
PAW double counting = 17469.59352010 -17704.15414617
entropy T*S EENTRO = 0.01614242
eigenvalues EBANDS = -1843.86246639
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.44379969 eV
energy without entropy = -126.45994211 energy(sigma->0) = -126.44918050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2146603E+00 (-0.1448833E+00)
number of electron 166.0000012 magnetization
augmentation part 53.7085653 magnetization
Broyden mixing:
rms(total) = 0.24649E+00 rms(broyden)= 0.24638E+00
rms(prec ) = 0.27196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.2139 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20179.24515834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.53370747
PAW double counting = 18692.24195835 -18932.18481063
entropy T*S EENTRO = 0.01266086
eigenvalues EBANDS = -1844.57380004
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.22913942 eV
energy without entropy = -126.24180029 energy(sigma->0) = -126.23335971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.7119383E-01 (-0.3338695E-01)
number of electron 166.0000012 magnetization
augmentation part 53.6665435 magnetization
Broyden mixing:
rms(total) = 0.63541E-01 rms(broyden)= 0.63474E-01
rms(prec ) = 0.76915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.3875 0.9468 0.9468 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20191.75639509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.95200457
PAW double counting = 19369.84490759 -19612.03664330
entropy T*S EENTRO = 0.02139450
eigenvalues EBANDS = -1830.16951677
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.15794559 eV
energy without entropy = -126.17934009 energy(sigma->0) = -126.16507709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.1595902E-02 (-0.9828055E-02)
number of electron 166.0000012 magnetization
augmentation part 53.6205442 magnetization
Broyden mixing:
rms(total) = 0.41300E-01 rms(broyden)= 0.41244E-01
rms(prec ) = 0.48512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
2.3534 1.0479 1.0479 0.7713 0.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20198.13969824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.20290072
PAW double counting = 19469.82376946 -19712.40717558
entropy T*S EENTRO = 0.02025645
eigenvalues EBANDS = -1823.64270541
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.15634969 eV
energy without entropy = -126.17660614 energy(sigma->0) = -126.16310184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.5120999E-03 (-0.2288143E-02)
number of electron 166.0000012 magnetization
augmentation part 53.6059186 magnetization
Broyden mixing:
rms(total) = 0.25305E-01 rms(broyden)= 0.25285E-01
rms(prec ) = 0.31699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
2.2575 2.2575 0.9232 0.9232 0.8073 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20201.02207442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.26231782
PAW double counting = 19449.36023098 -19692.16852827
entropy T*S EENTRO = 0.02430156
eigenvalues EBANDS = -1820.59941236
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.15686179 eV
energy without entropy = -126.18116335 energy(sigma->0) = -126.16496231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.8485346E-03 (-0.5562732E-03)
number of electron 166.0000012 magnetization
augmentation part 53.6035551 magnetization
Broyden mixing:
rms(total) = 0.15010E-01 rms(broyden)= 0.14972E-01
rms(prec ) = 0.19701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
2.4553 2.4553 0.9402 0.9402 0.7788 0.7788 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20205.12469509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.27154078
PAW double counting = 19436.49374471 -19679.64187389
entropy T*S EENTRO = 0.01961906
eigenvalues EBANDS = -1816.16234881
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.15771032 eV
energy without entropy = -126.17732939 energy(sigma->0) = -126.16425001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.3235015E-03 (-0.2933064E-03)
number of electron 166.0000012 magnetization
augmentation part 53.6110262 magnetization
Broyden mixing:
rms(total) = 0.88599E-02 rms(broyden)= 0.88337E-02
rms(prec ) = 0.12912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.4347 2.4347 0.9119 0.9119 0.9098 0.9284 0.9284 0.5498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20206.37349743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.25975766
PAW double counting = 19428.13549511 -19671.36068332
entropy T*S EENTRO = 0.02214268
eigenvalues EBANDS = -1814.82755142
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.15803383 eV
energy without entropy = -126.18017651 energy(sigma->0) = -126.16541472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.4709437E-03 (-0.7821197E-04)
number of electron 166.0000012 magnetization
augmentation part 53.6109006 magnetization
Broyden mixing:
rms(total) = 0.51418E-02 rms(broyden)= 0.51356E-02
rms(prec ) = 0.84953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.3323 2.3323 2.1209 0.9722 0.9722 0.8241 0.8241 0.6029 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20207.88018895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.27157404
PAW double counting = 19427.01035846 -19670.20006627
entropy T*S EENTRO = 0.02148432
eigenvalues EBANDS = -1813.36796928
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.15850477 eV
energy without entropy = -126.17998909 energy(sigma->0) = -126.16566621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.7974479E-03 (-0.3533776E-04)
number of electron 166.0000012 magnetization
augmentation part 53.6103980 magnetization
Broyden mixing:
rms(total) = 0.30502E-02 rms(broyden)= 0.30483E-02
rms(prec ) = 0.52422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
3.0531 2.4226 1.9931 1.0620 0.8697 0.8697 0.9292 0.9292 0.7464 0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20210.07387729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.28850727
PAW double counting = 19424.17598906 -19667.31576139
entropy T*S EENTRO = 0.02173591
eigenvalues EBANDS = -1811.24219869
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.15930222 eV
energy without entropy = -126.18103813 energy(sigma->0) = -126.16654752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.5792592E-03 (-0.2295687E-04)
number of electron 166.0000012 magnetization
augmentation part 53.6110132 magnetization
Broyden mixing:
rms(total) = 0.21854E-02 rms(broyden)= 0.21838E-02
rms(prec ) = 0.31732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
3.4173 2.4351 1.9009 1.3427 0.8342 0.8342 0.9714 0.9714 0.9528 0.7247
0.5537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20211.78106897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.29360933
PAW double counting = 19420.53516335 -19663.67741042
entropy T*S EENTRO = 0.02152698
eigenvalues EBANDS = -1809.53800467
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.15988148 eV
energy without entropy = -126.18140846 energy(sigma->0) = -126.16705714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3560507E-03 (-0.8984379E-05)
number of electron 166.0000012 magnetization
augmentation part 53.6110661 magnetization
Broyden mixing:
rms(total) = 0.18103E-02 rms(broyden)= 0.18081E-02
rms(prec ) = 0.24160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
3.9590 2.3984 2.3984 1.1986 1.1145 1.1145 0.8908 0.8908 0.8390 0.8390
0.6882 0.5534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20212.66158049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.29880080
PAW double counting = 19420.40228786 -19663.52844553
entropy T*S EENTRO = 0.02155367
eigenvalues EBANDS = -1808.67915675
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.16023753 eV
energy without entropy = -126.18179120 energy(sigma->0) = -126.16742208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1848230E-03 (-0.5924439E-05)
number of electron 166.0000012 magnetization
augmentation part 53.6109844 magnetization
Broyden mixing:
rms(total) = 0.10465E-02 rms(broyden)= 0.10416E-02
rms(prec ) = 0.12926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
4.8847 2.5118 2.5118 1.7544 1.1377 0.9955 0.9955 0.8943 0.8943 0.8269
0.8269 0.6930 0.5500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20213.24631207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.30228129
PAW double counting = 19421.75984798 -19664.86892235
entropy T*S EENTRO = 0.02142507
eigenvalues EBANDS = -1808.11504517
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.16042235 eV
energy without entropy = -126.18184742 energy(sigma->0) = -126.16756404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.7921235E-04 (-0.2405608E-05)
number of electron 166.0000012 magnetization
augmentation part 53.6108654 magnetization
Broyden mixing:
rms(total) = 0.41270E-03 rms(broyden)= 0.41070E-03
rms(prec ) = 0.52425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
5.7745 2.8458 2.4598 1.6946 1.4611 0.9048 0.9048 0.9367 0.9367 0.8267
0.8267 0.7535 0.7199 0.5484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20213.54097591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.30389265
PAW double counting = 19422.36996387 -19665.47536040
entropy T*S EENTRO = 0.02154121
eigenvalues EBANDS = -1807.82586588
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.16050156 eV
energy without entropy = -126.18204277 energy(sigma->0) = -126.16768197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1655806E-04 (-0.4822503E-06)
number of electron 166.0000012 magnetization
augmentation part 53.6109595 magnetization
Broyden mixing:
rms(total) = 0.24770E-03 rms(broyden)= 0.24736E-03
rms(prec ) = 0.28660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
6.1997 2.8663 2.3373 2.1969 1.4029 1.0896 1.0896 0.9071 0.9071 0.8970
0.8970 0.8353 0.8353 0.5491 0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20213.62822286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.30334237
PAW double counting = 19422.62837442 -19665.73193810
entropy T*S EENTRO = 0.02151424
eigenvalues EBANDS = -1807.73989110
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.16051812 eV
energy without entropy = -126.18203236 energy(sigma->0) = -126.16768953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4262947E-05 (-0.2083073E-06)
number of electron 166.0000012 magnetization
augmentation part 53.6109595 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4065.66278571
-Hartree energ DENC = -20213.65560111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.30300615
PAW double counting = 19422.55950416 -19665.66497973
entropy T*S EENTRO = 0.02151508
eigenvalues EBANDS = -1807.71026984
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.16052238 eV
energy without entropy = -126.18203747 energy(sigma->0) = -126.16769408
--------------------------------------------------------------------------------------------------------
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)
1-104.9887 2-105.1658 3-104.8250 4-105.5133 5-105.8591
6-105.8693 7 -73.3520 8 -73.8020 9 -72.8819 10 -72.8670
11 -72.2728 12 -73.5390 13 -74.1441 14 -73.5348 15 -73.1684
16 -74.1070 17 -74.4358 18 -73.5268 19 -74.3309 20 -37.5513
21 -38.1193 22 -37.2048 23 -34.3143
E-fermi : 0.8640 XC(G=0): -7.5789 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 318.36064 318.36064 318.36064
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Total -9.6514518 -10.0404256 -12.5748126 -0.5812192 -0.7250429 -2.3759727
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VOLUME and BASIS-vectors are now :
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0.557E+01 0.118E+02 0.139E+04 -.334E+01 -.964E+01 -.139E+04 -.217E+01 -.210E+01 -.154E+01 -.452E-03 -.260E-03 0.423E-03
-.160E+02 -.205E+02 0.238E+04 0.158E+02 0.203E+02 -.237E+04 0.186E+00 0.215E+00 -.576E+01 -.536E-04 -.978E-04 -.692E-04
0.665E+01 0.774E+01 0.165E+03 -.106E+02 -.119E+02 -.167E+03 0.395E+01 0.425E+01 0.148E+01 0.745E-03 0.630E-03 -.308E-02
-.355E+02 -.424E+02 -.497E+03 0.378E+02 0.425E+02 0.491E+03 -.257E+01 -.190E+00 0.585E+01 0.868E-04 0.113E-03 0.293E-02
0.312E+02 -.581E+02 -.598E+02 -.143E+02 0.780E+02 0.714E+02 -.173E+02 -.202E+02 -.119E+02 0.129E-03 0.226E-04 0.141E-02
0.528E+02 -.564E+02 -.108E+04 -.631E+02 0.682E+02 0.110E+04 0.103E+02 -.118E+02 -.179E+02 -.344E-04 -.113E-04 0.277E-02
-.651E+02 0.581E+02 -.111E+04 0.770E+02 -.685E+02 0.113E+04 -.120E+02 0.104E+02 -.193E+02 0.422E-04 -.890E-04 0.296E-02
-.335E+02 0.594E+02 -.256E+02 0.413E+02 -.669E+02 0.110E+02 -.799E+01 0.761E+01 0.143E+02 0.102E-03 -.117E-03 0.161E-02
0.350E+02 0.507E+02 -.514E+03 -.344E+02 -.535E+02 0.510E+03 -.628E+00 0.272E+01 0.379E+01 -.155E-03 -.101E-03 0.274E-02
-.452E+02 0.505E+02 0.512E+03 0.455E+02 -.535E+02 -.509E+03 -.340E+00 0.297E+01 -.301E+01 0.107E-03 -.165E-04 -.369E-03
0.614E+02 0.627E+02 0.110E+04 -.724E+02 -.739E+02 -.112E+04 0.111E+02 0.113E+02 0.189E+02 0.176E-03 0.176E-03 -.122E-03
0.717E+02 0.672E+02 -.998E+01 -.822E+02 -.771E+02 0.246E+02 0.106E+02 0.994E+01 -.145E+02 -.162E-03 -.125E-03 -.122E-02
0.559E+02 -.407E+02 0.497E+03 -.593E+02 0.402E+02 -.493E+03 0.338E+01 0.539E+00 -.416E+01 0.374E-04 0.985E-04 -.417E-03
-.460E+02 -.569E+02 0.103E+03 0.382E+02 0.562E+02 -.127E+03 0.779E+01 0.648E+00 0.241E+02 -.449E-04 -.138E-03 -.120E-02
-.574E+02 -.574E+02 0.108E+04 0.688E+02 0.689E+02 -.110E+04 -.114E+02 -.116E+02 0.179E+02 -.179E-03 -.162E-03 -.244E-04
0.904E+01 0.978E+01 -.446E+02 0.366E+01 0.110E+02 0.447E+02 -.131E+02 -.216E+02 0.445E+00 0.128E-03 0.171E-03 -.833E-03
0.549E+02 0.205E+02 0.394E+02 -.596E+02 -.229E+02 -.424E+02 0.561E+01 0.274E+01 0.354E+01 -.145E-03 -.689E-04 0.170E-04
-.363E+02 -.252E+02 -.620E+02 0.397E+02 0.275E+02 0.689E+02 -.339E+01 -.229E+01 -.661E+01 -.146E-03 -.999E-04 -.460E-03
0.338E+02 0.497E+02 -.248E+02 -.365E+02 -.539E+02 0.279E+02 0.308E+01 0.478E+01 -.365E+01 -.281E-04 -.451E-04 0.140E-04
-.216E+02 -.235E+02 0.363E+02 0.225E+02 0.244E+02 -.374E+02 -.644E+00 -.741E+00 0.142E+01 -.835E-05 0.232E-05 -.165E-03
-----------------------------------------------------------------------------------------------
0.206E+02 0.158E+02 -.145E+02 0.107E-13 0.107E-12 0.183E-11 -.206E+02 -.158E+02 0.145E+02 -.108E-03 -.237E-03 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.86551 2.89589 6.33599 0.143586 0.021417 -0.226340
2.77255 3.04348 9.53600 -0.073919 0.035452 -0.038074
0.34805 0.72300 8.24988 -0.186370 -0.083688 0.301269
4.00951 4.18474 0.73564 0.055235 0.042603 -0.055022
1.60112 1.79402 17.78434 -0.016185 -0.024950 0.038256
1.47576 1.61127 2.57753 0.034727 0.046478 -0.229622
3.75269 3.94639 8.02604 -0.279367 -0.142490 -0.350760
1.27649 4.29205 6.31585 -0.465803 -0.261897 -0.328108
1.41531 4.44894 9.84152 -0.034906 -0.105994 -0.127201
4.17249 1.70747 9.94110 -0.101784 0.000750 -0.089258
4.28055 1.50592 6.56184 -0.185401 0.104789 -0.305912
1.89346 2.02205 8.00837 -0.024583 -0.060681 -0.181672
2.48298 0.77390 0.92939 0.017117 -0.007582 0.185822
0.23383 0.40722 17.43246 0.028986 0.021896 0.011861
0.06045 0.23696 2.49497 0.035626 0.034385 0.142162
0.57852 2.64189 0.94645 0.009156 0.010121 0.201635
2.88097 3.12815 2.41597 -0.077530 -0.060123 -0.091577
2.98131 3.16933 17.50148 -0.045707 -0.051158 -0.014604
1.66998 1.76686 4.59801 -0.389791 -0.737776 0.536982
0.48930 3.89499 5.82709 0.916896 0.363931 0.607494
3.30222 3.40432 3.26214 0.042021 0.036975 0.224355
1.19911 1.02507 5.12939 0.362312 0.619840 -0.532780
3.53822 3.57577 4.84559 0.235682 0.197704 0.321097
-----------------------------------------------------------------------------------
total drift: -0.006124 0.029722 0.017047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -126.1605223839 eV
energy without entropy= -126.1820374668 energy(sigma->0) = -126.16769408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.840 0.856 10.122 11.819
2 0.879 0.900 10.119 11.898
3 0.790 0.824 10.153 11.767
4 0.780 0.817 10.155 11.752
5 0.881 0.894 10.116 11.891
6 0.817 0.847 10.148 11.813
7 1.260 2.860 0.003 4.123
8 1.258 2.866 0.008 4.131
9 1.276 2.757 0.003 4.037
10 1.278 2.756 0.004 4.037
11 1.267 2.818 0.003 4.088
12 1.260 2.858 0.003 4.122
13 1.259 2.866 0.003 4.128
14 1.278 2.755 0.003 4.037
15 1.269 2.799 0.003 4.072
16 1.260 2.862 0.003 4.125
17 1.251 2.900 0.008 4.159
18 1.276 2.761 0.003 4.040
19 1.254 2.869 0.007 4.129
20 0.145 0.005 0.000 0.150
21 0.148 0.006 0.000 0.155
22 0.133 0.005 0.000 0.139
23 0.140 0.000 0.000 0.140
--------------------------------------------------
tot 22.00 41.88 60.87 124.75
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): 78.137
User time (sec): 62.784
System time (sec): 15.353
Elapsed time (sec): 78.155
Maximum memory used (kb): 550500.
Average memory used (kb): N/A
Minor page faults: 192344
Major page faults: 0
Voluntary context switches: 1037