vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.24 00:08:36
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 0.589 0.595 0.363- 8 1.95 11 1.96 12 2.08 7 2.16 19 2.53 2 3.15
2 0.637 0.609 0.533- 10 1.96 9 1.97 7 2.04 12 2.05 1 3.15
3 0.130 0.091 0.455- 7 1.99 12 2.00 8 2.14 9 2.21 10 2.22 11 2.40
4 0.853 0.895 0.037- 16 2.04 13 2.04 14 2.10 15 2.12 18 2.15 17 2.27
5 0.343 0.388 0.969- 18 1.96 14 1.99 16 2.04 13 2.04 6 3.22
6 0.310 0.351 0.144- 15 1.98 19 2.00 17 2.08 13 2.14 16 2.14 5 3.22
7 0.814 0.817 0.448- 3 1.99 2 2.04 1 2.16
8 0.321 0.908 0.361- 1 1.95 3 2.14
9 0.339 0.891 0.550- 2 1.97 3 2.21
10 0.924 0.317 0.547- 2 1.96 3 2.22
11 0.910 0.336 0.356- 1 1.96 3 2.40
12 0.417 0.401 0.454- 3 2.00 2 2.05 1 2.08
13 0.526 0.170 0.053- 5 2.04 4 2.04 6 2.14
14 0.056 0.093 0.949- 5 1.99 4 2.10
15 0.012 0.059 0.136- 6 1.98 4 2.12
16 0.119 0.563 0.053- 4 2.04 5 2.04 6 2.14
17 0.606 0.667 0.125- 21 0.97 6 2.08 4 2.27
18 0.631 0.675 0.951- 5 1.96 4 2.15
19 0.335 0.411 0.251- 22 1.07 6 2.00 1 2.53
20 0.872 0.826 0.236-
21 0.697 0.756 0.166- 17 0.97
22 0.154 0.362 0.284- 19 1.07
23 0.808 0.681 0.245-
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)
0.589070830 0.595000410 0.362791520
0.637474590 0.609322920 0.533488850
0.130226270 0.091237580 0.455472120
0.852513070 0.894646320 0.036841490
0.342567640 0.387845460 0.969445020
0.309839160 0.351449900 0.144023620
0.813759750 0.817165770 0.447840830
0.320756150 0.908228830 0.361297910
0.339117470 0.890764820 0.550137080
0.924273020 0.316899910 0.547266170
0.910101970 0.335638770 0.355885070
0.416524780 0.400868690 0.454315730
0.526192740 0.170099340 0.053067480
0.055567320 0.092945380 0.949029310
0.012252890 0.058768170 0.136284840
0.119069920 0.562578060 0.053235010
0.605520750 0.667151890 0.125322930
0.631256310 0.675467300 0.951439390
0.335250760 0.411303440 0.251345230
0.872321640 0.826420650 0.236116910
0.697027550 0.756023630 0.166489840
0.154094560 0.362348860 0.283818680
0.807920120 0.681129510 0.245328810
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)
0.58907083 0.59500041 0.36279152
0.63747459 0.60932292 0.53348885
0.13022627 0.09123758 0.45547212
0.85251307 0.89464632 0.03684149
0.34256764 0.38784546 0.96944502
0.30983916 0.35144990 0.14402362
0.81375975 0.81716577 0.44784083
0.32075615 0.90822883 0.36129791
0.33911747 0.89076482 0.55013708
0.92427302 0.31689991 0.54726617
0.91010197 0.33563877 0.35588507
0.41652478 0.40086869 0.45431573
0.52619274 0.17009934 0.05306748
0.05556732 0.09294538 0.94902931
0.01225289 0.05876817 0.13628484
0.11906992 0.56257806 0.05323501
0.60552075 0.66715189 0.12532293
0.63125631 0.67546730 0.95143939
0.33525076 0.41130344 0.25134523
0.87232164 0.82642065 0.23611691
0.69702755 0.75602363 0.16648984
0.15409456 0.36234886 0.28381868
0.80792012 0.68112951 0.24532881
position of ions in cartesian coordinates (Angst):
2.79058757 2.81867759 6.66548153
3.01988925 2.88652719 9.80166260
0.61691700 0.43221705 8.36827995
4.03858459 4.23818117 0.67687985
1.62283540 1.83732866 17.81138069
1.46779176 1.66491307 2.64611140
3.85499965 3.87113489 8.22807209
1.51950849 4.30252519 6.63803979
1.60649102 4.21979346 10.10753654
4.37853085 1.50124044 10.05479000
4.31139876 1.59001148 6.53859098
1.97319034 1.89902322 8.34703387
2.49271708 0.80580650 0.97499607
0.26323740 0.44030736 17.43628775
0.05804525 0.27840069 2.50392866
0.56406636 2.66508417 0.97807406
2.86851528 3.16047863 2.30252812
2.99043158 3.19987098 17.48056757
1.58817337 1.94845545 4.61790559
4.13242314 3.91497775 4.33811932
3.30200770 3.58148806 3.05887787
0.72998754 1.71654438 5.21453249
3.82733575 3.22669439 4.50736735
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 2738 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.2449504E+04 (-0.6446435E+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 = 2584.31411834
-Hartree energ DENC = -18536.43142496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.09483907
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00572742
eigenvalues EBANDS = 590.01363336
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2449.50447087 eV
energy without entropy = 2449.51019829 energy(sigma->0) = 2449.50638001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2089820E+04 (-0.2015363E+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 = 2584.31411834
-Hartree energ DENC = -18536.43142496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.09483907
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.02278592
eigenvalues EBANDS = -1499.78960204
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.68417697 eV
energy without entropy = 359.70696289 energy(sigma->0) = 359.69177228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4642390E+03 (-0.4511284E+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 = 2584.31411834
-Hartree energ DENC = -18536.43142496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.09483907
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00445834
eigenvalues EBANDS = -1964.05589364
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.55487038 eV
energy without entropy = -104.55932871 energy(sigma->0) = -104.55635649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4177737E+02 (-0.4116927E+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 = 2584.31411834
-Hartree energ DENC = -18536.43142496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.09483907
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.04772235
eigenvalues EBANDS = -2005.87652640
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.33223912 eV
energy without entropy = -146.37996147 energy(sigma->0) = -146.34814657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1513372E+01 (-0.1506965E+01)
number of electron 165.9999929 magnetization
augmentation part 56.4036613 magnetization
Broyden mixing:
rms(total) = 0.28478E+01 rms(broyden)= 0.28452E+01
rms(prec ) = 0.31720E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18536.43142496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.09483907
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.04685714
eigenvalues EBANDS = -2007.38903332
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.84561124 eV
energy without entropy = -147.89246839 energy(sigma->0) = -147.86123029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2312977E+02 (-0.8645184E+01)
number of electron 165.9999947 magnetization
augmentation part 53.4414298 magnetization
Broyden mixing:
rms(total) = 0.10997E+01 rms(broyden)= 0.10970E+01
rms(prec ) = 0.11421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18710.98629234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.97058825
PAW double counting = 15993.54681703 -16223.46587723
entropy T*S EENTRO = 0.01820811
eigenvalues EBANDS = -1840.43691690
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.71583754 eV
energy without entropy = -124.73404565 energy(sigma->0) = -124.72190691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1042344E+00 (-0.1069488E+01)
number of electron 165.9999944 magnetization
augmentation part 53.5601767 magnetization
Broyden mixing:
rms(total) = 0.67851E+00 rms(broyden)= 0.67841E+00
rms(prec ) = 0.70860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
1.0873 1.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18707.69407467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.27473932
PAW double counting = 17369.61791806 -17603.44149688
entropy T*S EENTRO = 0.01802196
eigenvalues EBANDS = -1839.23281529
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.82007196 eV
energy without entropy = -124.83809392 energy(sigma->0) = -124.82607928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2773195E+00 (-0.1519512E+00)
number of electron 165.9999943 magnetization
augmentation part 53.6698668 magnetization
Broyden mixing:
rms(total) = 0.18772E+00 rms(broyden)= 0.18759E+00
rms(prec ) = 0.21090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
2.3091 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18701.20642146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.61788095
PAW double counting = 18733.91447711 -18973.74351793
entropy T*S EENTRO = 0.01624463
eigenvalues EBANDS = -1838.77905127
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.54275243 eV
energy without entropy = -124.55899707 energy(sigma->0) = -124.54816731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3773054E-01 (-0.2623382E-01)
number of electron 165.9999944 magnetization
augmentation part 53.5565569 magnetization
Broyden mixing:
rms(total) = 0.76401E-01 rms(broyden)= 0.76210E-01
rms(prec ) = 0.96365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
2.3167 0.9288 0.9288 0.7015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18715.59071824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.23118105
PAW double counting = 19293.06493481 -19534.61796794
entropy T*S EENTRO = 0.00248610
eigenvalues EBANDS = -1823.23257321
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50502190 eV
energy without entropy = -124.50750800 energy(sigma->0) = -124.50585060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) : 0.3350882E-03 (-0.1519180E-01)
number of electron 165.9999944 magnetization
augmentation part 53.5622110 magnetization
Broyden mixing:
rms(total) = 0.51663E-01 rms(broyden)= 0.51466E-01
rms(prec ) = 0.62886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
2.3227 1.0334 0.9970 0.9970 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18716.94236405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.28690910
PAW double counting = 19306.11624728 -19547.96594956
entropy T*S EENTRO = 0.00948925
eigenvalues EBANDS = -1821.64665436
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50468681 eV
energy without entropy = -124.51417606 energy(sigma->0) = -124.50784989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.8947289E-03 (-0.2660351E-02)
number of electron 165.9999944 magnetization
augmentation part 53.5466022 magnetization
Broyden mixing:
rms(total) = 0.29869E-01 rms(broyden)= 0.29827E-01
rms(prec ) = 0.37729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
2.3441 1.4330 0.9668 0.8538 0.8538 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18721.20096839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.37418366
PAW double counting = 19313.90858389 -19556.02758383
entropy T*S EENTRO = 0.01352050
eigenvalues EBANDS = -1817.20916345
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50379208 eV
energy without entropy = -124.51731258 energy(sigma->0) = -124.50829891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.5930928E-03 (-0.7302730E-03)
number of electron 165.9999944 magnetization
augmentation part 53.5289022 magnetization
Broyden mixing:
rms(total) = 0.22193E-01 rms(broyden)= 0.22164E-01
rms(prec ) = 0.28408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.3762 2.3762 0.9308 0.9308 0.7685 0.6026 0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18723.85528580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.40935552
PAW double counting = 19316.77757789 -19559.09298207
entropy T*S EENTRO = 0.00835370
eigenvalues EBANDS = -1814.38903995
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50438517 eV
energy without entropy = -124.51273887 energy(sigma->0) = -124.50716974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.5894442E-03 (-0.4397398E-03)
number of electron 165.9999944 magnetization
augmentation part 53.5391617 magnetization
Broyden mixing:
rms(total) = 0.11335E-01 rms(broyden)= 0.11286E-01
rms(prec ) = 0.16427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
2.4802 2.4802 0.9649 0.9649 0.7239 0.7239 0.6513 0.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18727.19381533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.39712795
PAW double counting = 19303.27101445 -19545.87568699
entropy T*S EENTRO = 0.01107385
eigenvalues EBANDS = -1810.75232409
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50497462 eV
energy without entropy = -124.51604847 energy(sigma->0) = -124.50866590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.2517595E-03 (-0.9841007E-04)
number of electron 165.9999944 magnetization
augmentation part 53.5402696 magnetization
Broyden mixing:
rms(total) = 0.56439E-02 rms(broyden)= 0.56381E-02
rms(prec ) = 0.96716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
2.5061 2.2947 1.3995 0.9761 0.9761 0.8150 0.8150 0.5330 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18728.74241450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.39681565
PAW double counting = 19301.53458977 -19544.18355472
entropy T*S EENTRO = 0.01016574
eigenvalues EBANDS = -1809.15846386
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50522638 eV
energy without entropy = -124.51539212 energy(sigma->0) = -124.50861496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) :-0.7955348E-03 (-0.6638809E-04)
number of electron 165.9999944 magnetization
augmentation part 53.5397130 magnetization
Broyden mixing:
rms(total) = 0.47048E-02 rms(broyden)= 0.46935E-02
rms(prec ) = 0.72446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
2.7683 2.3718 1.7679 0.9848 0.9848 0.9037 0.9037 0.7056 0.5664 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18730.89231019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.41006737
PAW double counting = 19298.10492551 -19540.68164757
entropy T*S EENTRO = 0.00941393
eigenvalues EBANDS = -1807.09410649
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50602191 eV
energy without entropy = -124.51543584 energy(sigma->0) = -124.50915989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5744032E-03 (-0.1973457E-04)
number of electron 165.9999944 magnetization
augmentation part 53.5396217 magnetization
Broyden mixing:
rms(total) = 0.21847E-02 rms(broyden)= 0.21825E-02
rms(prec ) = 0.37240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
3.7655 2.4129 2.0778 1.2450 1.0427 1.0427 0.8508 0.8508 0.7741 0.5531
0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18732.71801740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.42286293
PAW double counting = 19293.39188069 -19535.94460421
entropy T*S EENTRO = 0.00960877
eigenvalues EBANDS = -1805.30596263
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50659631 eV
energy without entropy = -124.51620509 energy(sigma->0) = -124.50979924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.5820975E-03 (-0.1588250E-04)
number of electron 165.9999944 magnetization
augmentation part 53.5407066 magnetization
Broyden mixing:
rms(total) = 0.16926E-02 rms(broyden)= 0.16894E-02
rms(prec ) = 0.20936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
4.2023 2.4041 2.4041 1.2129 1.2129 0.9282 0.9282 0.8900 0.8900 0.7980
0.5523 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18734.31483067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.43096872
PAW double counting = 19292.00983462 -19534.53808005
entropy T*S EENTRO = 0.00988493
eigenvalues EBANDS = -1803.74259150
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50717841 eV
energy without entropy = -124.51706334 energy(sigma->0) = -124.51047339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1446050E-03 (-0.4423306E-05)
number of electron 165.9999944 magnetization
augmentation part 53.5400020 magnetization
Broyden mixing:
rms(total) = 0.75841E-03 rms(broyden)= 0.75715E-03
rms(prec ) = 0.96094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
4.9629 2.5430 2.5155 1.8539 1.0423 1.0423 0.9152 0.9152 0.9250 0.9250
0.8217 0.5520 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18734.74049731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.43574853
PAW double counting = 19293.53587592 -19536.04351516
entropy T*S EENTRO = 0.00977579
eigenvalues EBANDS = -1803.34234631
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50732302 eV
energy without entropy = -124.51709880 energy(sigma->0) = -124.51058161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6817906E-04 (-0.1371781E-05)
number of electron 165.9999944 magnetization
augmentation part 53.5399728 magnetization
Broyden mixing:
rms(total) = 0.46061E-03 rms(broyden)= 0.46025E-03
rms(prec ) = 0.55063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
5.7421 2.8215 2.4238 1.9423 1.1946 0.9925 0.9925 0.9782 0.9782 0.8552
0.8552 0.7790 0.5522 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18734.97112671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.43598774
PAW double counting = 19294.62972981 -19537.13708825
entropy T*S EENTRO = 0.00978581
eigenvalues EBANDS = -1803.11231514
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50739120 eV
energy without entropy = -124.51717701 energy(sigma->0) = -124.51065313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1111532E-04 (-0.2801955E-06)
number of electron 165.9999944 magnetization
augmentation part 53.5400484 magnetization
Broyden mixing:
rms(total) = 0.22186E-03 rms(broyden)= 0.22165E-03
rms(prec ) = 0.25824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
6.1645 3.0064 2.3990 2.1397 1.3792 1.1100 1.1100 0.9685 0.9685 0.9057
0.9057 0.8284 0.8284 0.5521 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18735.04510204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.43576772
PAW double counting = 19294.80392348 -19537.31150574
entropy T*S EENTRO = 0.00978111
eigenvalues EBANDS = -1803.03790238
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50740231 eV
energy without entropy = -124.51718342 energy(sigma->0) = -124.51066268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3500412E-05 (-0.2042944E-06)
number of electron 165.9999944 magnetization
augmentation part 53.5400484 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2584.31411834
-Hartree energ DENC = -18735.06477947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.43545505
PAW double counting = 19294.87765121 -19537.38679099
entropy T*S EENTRO = 0.00978571
eigenvalues EBANDS = -1803.01636286
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.50740581 eV
energy without entropy = -124.51719152 energy(sigma->0) = -124.51066771
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-105.3213 2-105.2034 3-105.0440 4-105.4576 5-105.8390
6-105.8582 7 -73.4990 8 -72.7657 9 -72.8236 10 -72.8180
11 -72.7467 12 -73.6904 13 -73.9613 14 -73.6355 15 -73.1509
16 -73.9522 17 -74.2737 18 -73.5342 19 -74.3149 20 -36.0112
21 -38.4402 22 -36.6972 23 -36.1149
E-fermi : 0.8875 XC(G=0): -7.6290 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9324 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 318.36064 318.36064 318.36064
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Hartree 15342.22307 15253.03513-11860.19534 110.12096 80.13876 8.52528
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Total -13.2171768 -12.1346020 -11.5695311 1.5858250 -0.7145512 0.6458173
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-.152E+02 -.172E+02 0.226E+04 0.155E+02 0.173E+02 -.225E+04 -.442E+00 -.288E+00 -.600E+01 0.730E-05 0.665E-04 0.107E-02
-.999E+01 0.279E+02 0.426E+02 0.527E+01 -.312E+02 -.447E+02 0.463E+01 0.338E+01 0.878E+00 0.816E-03 0.737E-03 -.899E-03
-.303E+02 -.501E+02 -.438E+03 0.274E+02 0.512E+02 0.432E+03 0.267E+01 -.129E+01 0.642E+01 0.144E-03 0.134E-03 -.889E-04
0.635E+02 -.800E+02 0.330E+02 -.742E+02 0.931E+02 -.481E+02 0.106E+02 -.130E+02 0.150E+02 0.239E-04 -.151E-03 0.605E-03
0.736E+02 -.700E+02 -.104E+04 -.861E+02 0.823E+02 0.106E+04 0.124E+02 -.123E+02 -.169E+02 0.182E-04 0.115E-05 0.474E-03
-.690E+02 0.696E+02 -.102E+04 0.824E+02 -.819E+02 0.104E+04 -.133E+02 0.122E+02 -.158E+02 0.424E-04 -.149E-04 0.419E-03
-.728E+02 0.906E+02 -.169E+01 0.852E+02 -.103E+03 -.358E+01 -.119E+02 0.123E+02 0.476E+01 -.973E-04 0.180E-04 0.724E-03
0.397E+02 0.417E+02 -.526E+03 -.407E+02 -.417E+02 0.527E+03 0.113E+01 0.237E+00 -.134E+01 -.102E-03 -.107E-03 -.223E-03
-.385E+02 0.495E+02 0.446E+03 0.384E+02 -.526E+02 -.442E+03 0.689E-01 0.320E+01 -.494E+01 0.175E-03 -.101E-03 0.294E-03
0.517E+02 0.550E+02 0.107E+04 -.611E+02 -.651E+02 -.109E+04 0.953E+01 0.103E+02 0.201E+02 0.104E-03 0.788E-04 0.611E-04
0.708E+02 0.675E+02 -.430E+02 -.810E+02 -.775E+02 0.546E+02 0.101E+02 0.990E+01 -.115E+02 -.179E-03 -.289E-03 -.626E-04
0.566E+02 -.328E+02 0.444E+03 -.606E+02 0.312E+02 -.439E+03 0.400E+01 0.156E+01 -.543E+01 -.462E-04 0.197E-03 0.241E-03
-.360E+02 -.460E+02 0.840E+02 0.268E+02 0.391E+02 -.109E+03 0.909E+01 0.672E+01 0.251E+02 -.150E-03 -.207E-03 -.259E-03
-.558E+02 -.562E+02 0.105E+04 0.671E+02 0.675E+02 -.107E+04 -.112E+02 -.112E+02 0.182E+02 -.108E-03 -.888E-04 0.108E-03
-.107E+02 0.326E+01 -.863E+02 0.312E+02 0.403E+01 0.897E+02 -.214E+02 -.730E+01 -.189E+01 0.374E-03 0.281E-03 0.605E-03
-.942E+01 -.224E+02 -.665E+01 0.116E+02 0.266E+02 0.608E+01 -.215E+01 -.437E+01 0.938E+00 -.122E-04 0.313E-05 0.520E-04
-.307E+02 -.342E+02 -.656E+02 0.345E+02 0.380E+02 0.725E+02 -.379E+01 -.373E+01 -.638E+01 -.273E-03 -.261E-03 -.495E-03
0.493E+02 0.175E+02 -.224E+02 -.528E+02 -.186E+02 0.249E+02 0.434E+01 0.119E+01 -.317E+01 -.717E-04 -.194E-05 0.264E-03
-.304E+01 0.458E+01 -.838E+00 0.167E+01 -.849E+01 0.195E+01 0.164E+01 0.429E+01 -.984E+00 -.687E-04 -.748E-04 0.978E-04
-----------------------------------------------------------------------------------------------
-.198E+01 -.113E+02 -.156E+02 0.315E-13 -.657E-13 0.237E-12 0.194E+01 0.113E+02 0.156E+02 0.278E-03 0.112E-03 0.533E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.79059 2.81868 6.66548 0.079468 -0.110752 0.326325
3.01989 2.88653 9.80166 -0.124725 -0.022511 0.067068
0.61692 0.43222 8.36828 -0.033811 0.112717 0.128046
4.03858 4.23818 0.67688 -0.151213 -0.054184 0.447911
1.62284 1.83733 17.81138 -0.084820 -0.121901 0.575724
1.46779 1.66491 2.64611 -0.090056 0.045921 -1.246055
3.85500 3.87113 8.22807 -0.248289 -0.220804 -0.032331
1.51951 4.30253 6.63804 -0.124631 0.112547 -0.078145
1.60649 4.21979 10.10754 -0.105746 0.037726 -0.112646
4.37853 1.50124 10.05479 0.008543 -0.132341 -0.024665
4.31140 1.59001 6.53859 0.456654 -0.243269 -0.511040
1.97319 1.89902 8.34703 0.152101 0.211578 -0.591314
2.49272 0.80581 0.97500 -0.099789 0.072912 -0.113428
0.26324 0.44031 17.43629 0.098626 0.107380 -0.176015
0.05805 0.27840 2.50393 -0.018152 -0.022150 0.124528
0.56407 2.66508 0.97807 0.028278 -0.015013 -0.162064
2.86852 3.16048 2.30253 -0.162234 -0.205811 -0.301263
2.99043 3.19987 17.48057 0.050432 0.065383 -0.136735
1.58817 1.94846 4.61791 -0.871512 -0.010632 1.474521
4.13242 3.91498 4.33812 0.056141 -0.139187 0.368888
3.30201 3.58149 3.05888 0.065641 0.070052 0.506557
0.72999 1.71654 5.21453 0.846259 0.089100 -0.656682
3.82734 3.22669 4.50737 0.272834 0.373237 0.122814
-----------------------------------------------------------------------------------
total drift: -0.041166 0.025344 0.036700
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -124.5074058110 eV
energy without entropy= -124.5171915165 energy(sigma->0) = -124.51066771
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.871 0.835 10.109 11.816
2 0.888 0.894 10.115 11.897
3 0.786 0.793 10.137 11.716
4 0.782 0.820 10.154 11.755
5 0.880 0.890 10.113 11.883
6 0.819 0.842 10.144 11.805
7 1.261 2.862 0.003 4.126
8 1.273 2.781 0.004 4.057
9 1.279 2.750 0.003 4.033
10 1.278 2.753 0.003 4.035
11 1.272 2.764 0.003 4.039
12 1.259 2.871 0.003 4.134
13 1.261 2.852 0.003 4.116
14 1.277 2.764 0.004 4.045
15 1.269 2.795 0.003 4.067
16 1.261 2.854 0.003 4.118
17 1.252 2.913 0.008 4.173
18 1.275 2.765 0.004 4.044
19 1.253 2.850 0.006 4.109
20 0.149 0.001 0.000 0.150
21 0.155 0.007 0.000 0.162
22 0.122 0.004 0.000 0.126
23 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 22.08 41.66 60.82 124.57
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): 78.883
User time (sec): 63.337
System time (sec): 15.545
Elapsed time (sec): 78.874
Maximum memory used (kb): 552140.
Average memory used (kb): N/A
Minor page faults: 202755
Major page faults: 0
Voluntary context switches: 1023