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 2023.11.18 08:48:08
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 = 60
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 = 1.11 0.77 0.32 0.73
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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= 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 C 08Apr2002
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= 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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.017 0.550 0.497- 30 1.68 6 1.84 3 1.88 4 1.88
2 0.503 0.554 0.537- 31 1.66 7 1.87 8 1.89
3 0.060 0.464 0.473- 11 1.10 12 1.10 10 1.10 1 1.88
4 0.959 0.533 0.439- 13 1.10 15 1.10 14 1.10 1 1.88
5 0.979 0.596 0.648- 16 1.10 17 1.10 18 1.10 30 1.42
6 0.041 0.654 0.471- 20 0.96 19 1.08 1 1.84
7 0.518 0.500 0.637- 21 1.10 23 1.10 22 1.10 2 1.87
8 0.520 0.668 0.537- 24 1.10 25 1.10 26 1.10 2 1.89
9 0.533 0.525 0.376- 27 1.08 29 1.08 28 1.08 31 1.42
10 0.094 0.474 0.504- 3 1.10
11 0.045 0.404 0.496- 3 1.10
12 0.066 0.458 0.406- 3 1.10
13 0.932 0.580 0.456- 4 1.10
14 0.965 0.538 0.371- 4 1.10
15 0.944 0.471 0.452- 4 1.10
16 0.972 0.567 0.708- 5 1.10
17 0.998 0.656 0.659- 5 1.10
18 0.945 0.610 0.617- 5 1.10
19 0.028 0.689 0.418- 6 1.08
20 0.064 0.685 0.502- 6 0.96
21 0.507 0.434 0.636- 7 1.10
22 0.557 0.502 0.646- 7 1.10
23 0.501 0.530 0.690- 7 1.10
24 0.510 0.700 0.479- 8 1.10
25 0.502 0.701 0.589- 8 1.10
26 0.559 0.675 0.545- 8 1.10
27 0.570 0.526 0.358- 9 1.08
28 0.515 0.480 0.338- 9 1.08
29 0.518 0.586 0.364- 9 1.08
30 0.008 0.540 0.600- 5 1.42 1 1.68
31 0.530 0.502 0.462- 9 1.42 2 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0000000000
C/A-ratio = 1.7500000000
Lattice vectors:
A1 = ( 0.0000000000, 16.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.0000000000)
A3 = ( 28.0000000000, 0.0000000000, 0.0000000000)
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 : 7168.0000
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
position of ions in fractional coordinates (direct lattice)
0.016638710 0.550202340 0.496811900
0.502687590 0.554428150 0.537033800
0.059722960 0.463506110 0.473366480
0.958880320 0.533456720 0.439052890
0.979335000 0.596114680 0.647696860
0.040892510 0.653737460 0.470657540
0.518413100 0.499923350 0.636961140
0.519969290 0.668494210 0.537113300
0.533228230 0.524931300 0.376187600
0.094173300 0.474250280 0.504163980
0.045308660 0.403843270 0.495731570
0.066332620 0.458401250 0.406006590
0.931766420 0.580211850 0.455820790
0.964786620 0.538049280 0.371183360
0.943963660 0.471299100 0.452333020
0.972044580 0.566700690 0.708451750
0.997986870 0.655905070 0.658569020
0.944848090 0.609810350 0.617184460
0.027776130 0.689234060 0.418178220
0.063925480 0.684811820 0.502310210
0.507361650 0.434119370 0.635802560
0.557329350 0.502474780 0.646499450
0.500891180 0.530419340 0.690211640
0.509723200 0.700346640 0.479099240
0.502247260 0.700720040 0.589126860
0.558896950 0.674812510 0.545118100
0.570229550 0.525872570 0.357937210
0.514775110 0.479636030 0.337633010
0.518016440 0.585722680 0.363769430
0.007742280 0.540237030 0.599955900
0.530202630 0.501723300 0.461969260
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
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.035714286 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 1.000000000
Length of vectors
0.035714286 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 50
number of dos NEDOS = 301 number of ions NIONS = 31
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 140 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 280 NGYF= 160 NGZF= 160
support grid NGXF= 280 NGYF= 160 NGZF= 160
ions per type = 2 7 20 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 45.66 26.09 26.09*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 -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= -0.179E-25a.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 = 28.09 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 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 = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 231.23 1560.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.346560 0.654903 1.634112 0.120104
Thomas-Fermi vector in A = 1.255287
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 16
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 : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.01663871 0.55020234 0.49681190
0.50268759 0.55442815 0.53703380
0.05972296 0.46350611 0.47336648
0.95888032 0.53345672 0.43905289
0.97933500 0.59611468 0.64769686
0.04089251 0.65373746 0.47065754
0.51841310 0.49992335 0.63696114
0.51996929 0.66849421 0.53711330
0.53322823 0.52493130 0.37618760
0.09417330 0.47425028 0.50416398
0.04530866 0.40384327 0.49573157
0.06633262 0.45840125 0.40600659
0.93176642 0.58021185 0.45582079
0.96478662 0.53804928 0.37118336
0.94396366 0.47129910 0.45233302
0.97204458 0.56670069 0.70845175
0.99798687 0.65590507 0.65856902
0.94484809 0.60981035 0.61718446
0.02777613 0.68923406 0.41817822
0.06392548 0.68481182 0.50231021
0.50736165 0.43411937 0.63580256
0.55732935 0.50247478 0.64649945
0.50089118 0.53041934 0.69021164
0.50972320 0.70034664 0.47909924
0.50224726 0.70072004 0.58912686
0.55889695 0.67481251 0.54511810
0.57022955 0.52587257 0.35793721
0.51477511 0.47963603 0.33763301
0.51801644 0.58572268 0.36376943
0.00774228 0.54023703 0.59995590
0.53020263 0.50172330 0.46196926
position of ions in cartesian coordinates (Angst):
0.46588388 8.80323744 7.94899040
14.07525252 8.87085040 8.59254080
1.67224288 7.41609776 7.57386368
26.84864896 8.53530752 7.02484624
27.42138000 9.53783488 10.36314976
1.14499028 10.45979936 7.53052064
14.51556680 7.99877360 10.19137824
14.55914012 10.69590736 8.59381280
14.93039044 8.39890080 6.01900160
2.63685240 7.58800448 8.06662368
1.26864248 6.46149232 7.93170512
1.85731336 7.33442000 6.49610544
26.08945976 9.28338960 7.29313264
27.01402536 8.60878848 5.93893376
26.43098248 7.54078560 7.23732832
27.21724824 9.06721104 11.33522800
27.94363236 10.49448112 10.53710432
26.45574652 9.75696560 9.87495136
0.77773164 11.02774496 6.69085152
1.78991344 10.95698912 8.03696336
14.20612620 6.94590992 10.17284096
15.60522180 8.03959648 10.34399120
14.02495304 8.48670944 11.04338624
14.27224960 11.20554624 7.66558784
14.06292328 11.21152064 9.42602976
15.64911460 10.79700016 8.72188960
15.96642740 8.41396112 5.72699536
14.41370308 7.67417648 5.40212816
14.50446032 9.37156288 5.82031088
0.21678384 8.64379248 9.59929440
14.84567364 8.02757280 7.39150816
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 130171
maximum and minimum number of plane-waves per node : 130171 130171
maximum number of plane-waves: 130171
maximum index in each direction:
IXMAX= 45 IYMAX= 26 IZMAX= 26
IXMIN= -45 IYMIN= -26 IZMIN= -26
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 192 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 506616. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2500. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 91 NGY = 53 NGZ = 53
(NGX =280 NGY =160 NGZ =160)
gives a total of 255619 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1331
Maximum index for augmentation-charges 2038 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4557713E+03 (-0.1466058E+04)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -4782.04401847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.60149139
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = -0.04957348
eigenvalues EBANDS = -477.90517222
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 455.77132532 eV
energy without entropy = 455.82089880 energy(sigma->0) = 455.78784981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3737635E+03 (-0.3545384E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -4782.04401847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.60149139
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.04063421
eigenvalues EBANDS = -851.75889551
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.00780973 eV
energy without entropy = 81.96717552 energy(sigma->0) = 81.99426499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2290458E+03 (-0.2260264E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -4782.04401847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.60149139
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01228807
eigenvalues EBANDS = -1080.77631185
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.03795276 eV
energy without entropy = -147.05024083 energy(sigma->0) = -147.04204878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3541704E+02 (-0.3528812E+02)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -4782.04401847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.60149139
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1116.19266120
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.45499436 eV
energy without entropy = -182.46659017 energy(sigma->0) = -182.45885963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1040157E+01 (-0.1039001E+01)
number of electron 67.9999956 magnetization
augmentation part 2.5310612 magnetization
Broyden mixing:
rms(total) = 0.25087E+01 rms(broyden)= 0.25073E+01
rms(prec ) = 0.26608E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -4782.04401847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.60149139
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1117.23281859
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.49515175 eV
energy without entropy = -183.50674757 energy(sigma->0) = -183.49901702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1924925E+02 (-0.8813573E+01)
number of electron 67.9999954 magnetization
augmentation part 1.9965357 magnetization
Broyden mixing:
rms(total) = 0.14296E+01 rms(broyden)= 0.14288E+01
rms(prec ) = 0.15250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -4936.54231782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.39741603
PAW double counting = 2973.22376376 -2947.31597066
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -950.76316534
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.24590609 eV
energy without entropy = -164.25750190 energy(sigma->0) = -164.24977136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1479682E+01 (-0.5771868E+01)
number of electron 67.9999964 magnetization
augmentation part 2.0317668 magnetization
Broyden mixing:
rms(total) = 0.93071E+00 rms(broyden)= 0.92981E+00
rms(prec ) = 0.10152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
1.4344 0.5792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -4985.10483163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.35344232
PAW double counting = 3952.27165274 -3926.66902575
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -903.37182949
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.76622387 eV
energy without entropy = -162.77781968 energy(sigma->0) = -162.77008914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3174663E+01 (-0.3033903E+00)
number of electron 67.9999963 magnetization
augmentation part 1.9791544 magnetization
Broyden mixing:
rms(total) = 0.43327E+00 rms(broyden)= 0.43318E+00
rms(prec ) = 0.46298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.0646 1.2805 0.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5027.76332256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.99906461
PAW double counting = 4806.29239765 -4780.76732761
entropy T*S EENTRO = -0.08307275
eigenvalues EBANDS = -860.01207253
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.59156107 eV
energy without entropy = -159.50848832 energy(sigma->0) = -159.56387015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1280064E+01 (-0.1642897E+01)
number of electron 67.9999956 magnetization
augmentation part 1.9382925 magnetization
Broyden mixing:
rms(total) = 0.67980E+00 rms(broyden)= 0.67902E+00
rms(prec ) = 0.80154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.1191 1.3376 0.5859 0.5859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5062.40752603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.07067323
PAW double counting = 5531.57226985 -5505.97373953
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -828.88767036
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.87162490 eV
energy without entropy = -160.88322071 energy(sigma->0) = -160.87549017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1783423E+01 (-0.2986454E+00)
number of electron 67.9999963 magnetization
augmentation part 1.9892054 magnetization
Broyden mixing:
rms(total) = 0.13920E+00 rms(broyden)= 0.13706E+00
rms(prec ) = 0.17317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
2.1690 1.3539 0.9338 0.5645 0.5645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5066.67651951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.27976863
PAW double counting = 5562.96032875 -5537.39214954
entropy T*S EENTRO = -0.08938587
eigenvalues EBANDS = -822.91301615
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08820156 eV
energy without entropy = -158.99881569 energy(sigma->0) = -159.05840627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8764332E-01 (-0.1772800E+00)
number of electron 67.9999958 magnetization
augmentation part 1.9382694 magnetization
Broyden mixing:
rms(total) = 0.41317E+00 rms(broyden)= 0.41270E+00
rms(prec ) = 0.49692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
2.1967 1.4465 0.9150 0.9150 0.6120 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5074.19205312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.52717618
PAW double counting = 5584.13675845 -5558.55755908
entropy T*S EENTRO = -0.05176021
eigenvalues EBANDS = -815.78117923
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.17584488 eV
energy without entropy = -159.12408468 energy(sigma->0) = -159.15859148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4554334E-01 (-0.4941104E+00)
number of electron 67.9999966 magnetization
augmentation part 2.0040282 magnetization
Broyden mixing:
rms(total) = 0.42103E+00 rms(broyden)= 0.41974E+00
rms(prec ) = 0.51146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
2.0121 1.7367 0.8204 0.8204 0.9945 0.6815 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5077.88124054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.63797168
PAW double counting = 5587.75954548 -5562.16875153
entropy T*S EENTRO = 0.02676867
eigenvalues EBANDS = -812.33845412
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.22138822 eV
energy without entropy = -159.24815689 energy(sigma->0) = -159.23031111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1535431E+00 (-0.1469901E+00)
number of electron 67.9999960 magnetization
augmentation part 1.9530232 magnetization
Broyden mixing:
rms(total) = 0.21061E+00 rms(broyden)= 0.20949E+00
rms(prec ) = 0.25241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
2.4545 2.4545 1.1602 1.0211 1.0211 0.6247 0.6247 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5082.20433156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.73170906
PAW double counting = 5574.26367840 -5548.66059683
entropy T*S EENTRO = -0.10260716
eigenvalues EBANDS = -807.83846915
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.06784510 eV
energy without entropy = -158.96523794 energy(sigma->0) = -159.03364272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) : 0.1441129E-01 (-0.1581196E-02)
number of electron 67.9999960 magnetization
augmentation part 1.9584968 magnetization
Broyden mixing:
rms(total) = 0.14679E+00 rms(broyden)= 0.14678E+00
rms(prec ) = 0.17716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
2.7165 2.7165 1.2442 0.9751 0.9751 0.8872 0.6659 0.6659 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5090.76748171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.91173320
PAW double counting = 5556.52092436 -5530.89573022
entropy T*S EENTRO = -0.10942821
eigenvalues EBANDS = -799.45622336
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.05343381 eV
energy without entropy = -158.94400559 energy(sigma->0) = -159.01695774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 134
total energy-change (2. order) : 0.2932050E-02 (-0.3586299E-01)
number of electron 67.9999963 magnetization
augmentation part 1.9795704 magnetization
Broyden mixing:
rms(total) = 0.13636E+00 rms(broyden)= 0.13581E+00
rms(prec ) = 0.16573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
3.4891 2.3903 1.4917 1.4917 0.9495 0.9495 0.8422 0.6736 0.6736 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5096.34912599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.01438672
PAW double counting = 5539.68207137 -5514.05264188
entropy T*S EENTRO = -0.09216165
eigenvalues EBANDS = -793.99580245
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.05050176 eV
energy without entropy = -158.95834011 energy(sigma->0) = -159.01978121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1291270E-02 (-0.4709715E-03)
number of electron 67.9999961 magnetization
augmentation part 1.9628618 magnetization
Broyden mixing:
rms(total) = 0.55058E-01 rms(broyden)= 0.54696E-01
rms(prec ) = 0.67150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
4.1493 2.5311 2.0390 1.3212 0.9977 0.9977 1.0191 0.7422 0.6647 0.6647
0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5100.14174824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.07153359
PAW double counting = 5538.25517942 -5512.62379188
entropy T*S EENTRO = -0.11283286
eigenvalues EBANDS = -790.24032265
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.04921049 eV
energy without entropy = -158.93637762 energy(sigma->0) = -159.01159953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1003586E-01 (-0.2102102E-03)
number of electron 67.9999961 magnetization
augmentation part 1.9643612 magnetization
Broyden mixing:
rms(total) = 0.40689E-01 rms(broyden)= 0.40683E-01
rms(prec ) = 0.49962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
5.0127 2.5635 2.1790 1.1976 1.1976 1.0150 1.0150 0.9439 0.6714 0.6714
0.7854 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5102.80261769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.08585247
PAW double counting = 5533.49999576 -5507.86649564
entropy T*S EENTRO = -0.11268635
eigenvalues EBANDS = -787.60606702
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.05924635 eV
energy without entropy = -158.94656000 energy(sigma->0) = -159.02168423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.6869736E-02 (-0.9302972E-04)
number of electron 67.9999962 magnetization
augmentation part 1.9676956 magnetization
Broyden mixing:
rms(total) = 0.45453E-02 rms(broyden)= 0.42629E-02
rms(prec ) = 0.57381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
5.8971 2.7647 2.2412 1.4044 1.4044 1.0115 1.0115 0.9469 0.9469 0.6699
0.6699 0.7772 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5104.11212336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.08891769
PAW double counting = 5532.19565565 -5506.56152779
entropy T*S EENTRO = -0.11122012
eigenvalues EBANDS = -786.30859028
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.06611609 eV
energy without entropy = -158.95489597 energy(sigma->0) = -159.02904271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 124
total energy-change (2. order) :-0.7449803E-02 (-0.6133738E-04)
number of electron 67.9999962 magnetization
augmentation part 1.9691968 magnetization
Broyden mixing:
rms(total) = 0.20790E-01 rms(broyden)= 0.20744E-01
rms(prec ) = 0.25126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6247
6.6123 3.2174 2.2053 2.0233 1.1946 1.1946 1.0156 1.0156 0.6685 0.6685
0.9607 0.9607 0.7477 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5104.65959213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.08315683
PAW double counting = 5533.23292317 -5507.59918544
entropy T*S EENTRO = -0.10955009
eigenvalues EBANDS = -785.76409037
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.07356589 eV
energy without entropy = -158.96401580 energy(sigma->0) = -159.03704919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4711932E-02 (-0.4611095E-04)
number of electron 67.9999962 magnetization
augmentation part 1.9667198 magnetization
Broyden mixing:
rms(total) = 0.83096E-02 rms(broyden)= 0.82466E-02
rms(prec ) = 0.10145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
7.3237 3.8477 2.3383 2.3383 1.0468 1.0468 0.6685 0.6685 1.0704 1.0704
1.1815 1.0788 1.0788 0.7418 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5104.96845928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.07570857
PAW double counting = 5534.13889569 -5508.50446854
entropy T*S EENTRO = -0.11151783
eigenvalues EBANDS = -785.45120856
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.07827782 eV
energy without entropy = -158.96675999 energy(sigma->0) = -159.04110521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2677970E-02 (-0.2554790E-04)
number of electron 67.9999962 magnetization
augmentation part 1.9672460 magnetization
Broyden mixing:
rms(total) = 0.23800E-02 rms(broyden)= 0.23787E-02
rms(prec ) = 0.29176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7839
7.8304 4.5348 2.4648 2.4648 1.5885 0.2607 1.0394 1.0394 0.6685 0.6685
1.1223 1.1223 0.7434 1.0048 1.0048 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5105.00753040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.06980575
PAW double counting = 5534.44659262 -5508.81173927
entropy T*S EENTRO = -0.11116684
eigenvalues EBANDS = -785.40968977
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08095579 eV
energy without entropy = -158.96978895 energy(sigma->0) = -159.04390018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1252401E-02 (-0.1190213E-04)
number of electron 67.9999962 magnetization
augmentation part 1.9675475 magnetization
Broyden mixing:
rms(total) = 0.12328E-02 rms(broyden)= 0.12204E-02
rms(prec ) = 0.15157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7950
8.0757 4.7743 2.5474 2.5474 1.4362 1.4073 1.4073 0.2607 1.0628 1.0628
1.0156 1.0156 0.6685 0.6685 0.9120 0.9120 0.7414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5105.03137960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.06742608
PAW double counting = 5534.03144358 -5508.39653111
entropy T*S EENTRO = -0.11095362
eigenvalues EBANDS = -785.38498564
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08220819 eV
energy without entropy = -158.97125457 energy(sigma->0) = -159.04522365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3586699E-03 (-0.1161693E-05)
number of electron 67.9999962 magnetization
augmentation part 1.9673937 magnetization
Broyden mixing:
rms(total) = 0.27602E-03 rms(broyden)= 0.27506E-03
rms(prec ) = 0.37809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
8.4678 5.2847 3.0390 2.5360 1.8665 1.8665 0.2607 1.0646 1.0646 1.0654
1.0654 0.6685 0.6685 1.1820 0.9744 0.9744 0.9352 0.7416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5105.04636236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.06688290
PAW double counting = 5533.54156291 -5507.90678636
entropy T*S EENTRO = -0.11103316
eigenvalues EBANDS = -785.36960292
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08256686 eV
energy without entropy = -158.97153371 energy(sigma->0) = -159.04555581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3488699E-03 (-0.2317941E-05)
number of electron 67.9999962 magnetization
augmentation part 1.9672255 magnetization
Broyden mixing:
rms(total) = 0.13497E-02 rms(broyden)= 0.13483E-02
rms(prec ) = 0.16412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
8.5012 5.5250 3.1301 2.4747 2.1749 1.5297 0.2607 1.0927 1.0927 1.2236
1.2236 1.0248 1.0248 0.6685 0.6685 0.9150 0.9150 0.9566 0.7421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5105.05594767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.06656647
PAW double counting = 5533.25958428 -5507.62483429
entropy T*S EENTRO = -0.11111237
eigenvalues EBANDS = -785.35994428
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08291573 eV
energy without entropy = -158.97180336 energy(sigma->0) = -159.04587828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7704361E-04 (-0.2715317E-06)
number of electron 67.9999962 magnetization
augmentation part 1.9673604 magnetization
Broyden mixing:
rms(total) = 0.15623E-03 rms(broyden)= 0.14811E-03
rms(prec ) = 0.18307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8724
8.6160 5.7185 3.3796 2.5402 2.1985 1.4661 1.4661 0.2607 1.3821 1.1631
1.1631 1.0414 1.0414 0.6685 0.6685 1.1319 0.7418 0.9360 0.9360 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5105.05369763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.06633149
PAW double counting = 5533.30497302 -5507.67015156
entropy T*S EENTRO = -0.11102706
eigenvalues EBANDS = -785.36219316
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08299278 eV
energy without entropy = -158.97196571 energy(sigma->0) = -159.04598375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7366712E-04 (-0.2325936E-06)
number of electron 67.9999962 magnetization
augmentation part 1.9673999 magnetization
Broyden mixing:
rms(total) = 0.13769E-03 rms(broyden)= 0.13717E-03
rms(prec ) = 0.16340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9038
8.6213 6.1057 3.8224 2.5675 2.5675 1.7004 1.7004 1.1776 1.1776 0.2607
1.0353 1.0353 1.1479 1.1479 0.6685 0.6685 0.9821 0.9821 0.7415 0.9561
0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5105.05858109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.06617084
PAW double counting = 5533.26166682 -5507.62680705
entropy T*S EENTRO = -0.11102459
eigenvalues EBANDS = -785.35726350
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08306644 eV
energy without entropy = -158.97204185 energy(sigma->0) = -159.04605825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3442100E-04 (-0.7865423E-07)
number of electron 67.9999962 magnetization
augmentation part 1.9673415 magnetization
Broyden mixing:
rms(total) = 0.58667E-03 rms(broyden)= 0.58597E-03
rms(prec ) = 0.71388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9349
8.7753 6.4947 4.3350 2.6263 2.6263 1.9463 1.6324 1.2645 1.2645 0.2607
1.1536 1.1536 1.0443 1.0443 0.6685 0.6685 1.1220 0.9648 0.9648 0.7418
0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5105.06630533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.06632245
PAW double counting = 5533.33986591 -5507.70503474
entropy T*S EENTRO = -0.11106689
eigenvalues EBANDS = -785.34965439
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08310086 eV
energy without entropy = -158.97203397 energy(sigma->0) = -159.04607857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1129038E-04 (-0.2470091E-07)
number of electron 67.9999962 magnetization
augmentation part 1.9673748 magnetization
Broyden mixing:
rms(total) = 0.88003E-04 rms(broyden)= 0.86210E-04
rms(prec ) = 0.10543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
8.8576 6.6280 4.5154 2.7848 2.4280 2.3970 1.6253 1.6253 0.2607 1.2480
1.2480 0.6685 0.6685 1.0452 1.0452 1.1364 1.1364 0.7418 1.0065 1.0065
1.0282 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5105.06728054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.06630306
PAW double counting = 5533.34378616 -5507.70896364
entropy T*S EENTRO = -0.11103546
eigenvalues EBANDS = -785.34869387
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08311215 eV
energy without entropy = -158.97207669 energy(sigma->0) = -159.04610033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7009344E-05 (-0.1794610E-07)
number of electron 67.9999962 magnetization
augmentation part 1.9673748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3162.19660752
-Hartree energ DENC = -5105.06795270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.06627874
PAW double counting = 5533.33819305 -5507.70337713
entropy T*S EENTRO = -0.11100708
eigenvalues EBANDS = -785.34802616
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08311916 eV
energy without entropy = -158.97211209 energy(sigma->0) = -159.04611680
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -92.3888 2 -93.8291 3 -57.3142 4 -57.3907 5 -58.9229
6 -57.4271 7 -58.5179 8 -58.6086 9 -59.9181 10 -41.0985
11 -41.1264 12 -41.1538 13 -41.2109 14 -41.2293 15 -41.1839
16 -41.2540 17 -41.1681 18 -41.2704 19 -41.2583 20 -42.6914
21 -42.1488 22 -42.2289 23 -42.2314 24 -42.2899 25 -42.3052
26 -42.3070 27 -42.4592 28 -42.3534 29 -42.5359 30 -79.4659
31 -80.9683
E-fermi : -3.7812 XC(G=0): -0.6127 alpha+bet : -0.2627
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5688 2.00000
2 -24.2120 2.00000
3 -17.9366 2.00000
4 -17.3083 2.00000
5 -17.0885 2.00000
6 -16.9320 2.00000
7 -16.1331 2.00000
8 -15.8625 2.00000
9 -15.7081 2.00000
10 -12.9909 2.00000
11 -11.7480 2.00000
12 -11.3117 2.00000
13 -11.2699 2.00000
14 -10.6409 2.00000
15 -10.3366 2.00000
16 -10.1378 2.00000
17 -10.0968 2.00000
18 -10.0024 2.00000
19 -9.9698 2.00000
20 -9.9071 2.00000
21 -9.7587 2.00000
22 -9.3199 2.00000
23 -9.2294 2.00000
24 -8.9103 2.00000
25 -8.7490 2.00000
26 -8.7125 2.00000
27 -8.1807 2.00000
28 -7.7094 2.00000
29 -7.2030 2.00000
30 -7.1416 2.00000
31 -6.9812 2.00000
32 -6.2049 2.00000
33 -5.6286 2.00000
34 -3.7959 1.12438
35 -3.7665 0.87562
36 -0.7310 -0.00000
37 -0.3670 -0.00000
38 -0.2360 -0.00000
39 -0.1626 -0.00000
40 -0.0385 -0.00000
41 0.0170 -0.00000
42 0.2556 -0.00000
43 0.3093 -0.00000
44 0.3583 -0.00000
45 0.3750 -0.00000
46 0.4538 -0.00000
47 0.4884 -0.00000
48 0.5399 -0.00000
49 0.5724 -0.00000
50 0.6142 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.489 27.197 -0.003 0.008 -0.002 -0.005 0.015 -0.003
27.197 37.958 -0.004 0.011 -0.002 -0.007 0.020 -0.004
-0.003 -0.004 4.336 -0.000 -0.000 8.088 -0.001 -0.000
0.008 0.011 -0.000 4.340 -0.000 -0.001 8.095 -0.001
-0.002 -0.002 -0.000 -0.000 4.336 -0.000 -0.001 8.087
-0.005 -0.007 8.088 -0.001 -0.000 15.095 -0.002 -0.000
0.015 0.020 -0.001 8.095 -0.001 -0.002 15.109 -0.002
-0.003 -0.004 -0.000 -0.001 8.087 -0.000 -0.002 15.095
total augmentation occupancy for first ion, spin component: 1
9.078 -4.256 0.044 1.109 -0.089 -0.001 -0.489 0.046
-4.256 2.127 -0.012 -0.836 0.075 -0.010 0.340 -0.035
0.044 -0.012 4.366 -0.192 0.067 -1.181 0.091 -0.030
1.109 -0.836 -0.192 4.861 -0.106 0.092 -1.538 0.060
-0.089 0.075 0.067 -0.106 4.124 -0.031 0.061 -1.095
-0.001 -0.010 -1.181 0.092 -0.031 0.331 -0.037 0.011
-0.489 0.340 0.091 -1.538 0.061 -0.037 0.507 -0.027
0.046 -0.035 -0.030 0.060 -1.095 0.011 -0.027 0.303
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2.42506 2.42506 2.42506
Ewald 651.61999 827.69675 1682.87796 -158.64110 169.77508 -287.15885
Hartree 1465.17543 1519.45266 2120.46166 -108.46453 126.78021 -194.52813
E(xc) -253.04134 -252.77786 -252.04273 -0.11632 0.03854 -0.17996
Local -2777.19423 -3010.06527 -4426.79447 261.75042 -290.09219 470.92312
n-local -64.49163 -60.08165 -57.83702 -1.70136 -0.04856 -2.49218
augment 3.11007 2.84092 1.04338 0.66833 -0.24712 0.84401
Kinetic 973.46766 970.21255 930.10139 8.13670 -4.49743 14.94698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.0710015 -0.2968288 0.2352346 1.6321387 1.7085297 2.3549837
in kB 0.2393882 -0.0663466 0.0525792 0.3648124 0.3818872 0.5263814
external PRESSURE = 0.0752069 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.257E+02 -.586E+00 0.765E+02 0.262E+02 0.155E+01 -.786E+02 -.316E+00 -.737E+00 0.213E+01 -.271E-02 -.628E-02 0.172E-02
0.118E+03 -.248E+02 -.546E+02 -.117E+03 0.258E+02 0.561E+02 -.148E+01 -.955E+00 -.143E+01 -.278E-02 -.161E-03 -.696E-03
-.836E+02 0.850E+02 0.406E+02 0.817E+02 -.827E+02 -.398E+02 0.189E+01 -.230E+01 -.811E+00 0.122E-02 -.431E-02 0.771E-04
0.913E+02 0.203E+02 0.796E+02 -.884E+02 -.199E+02 -.778E+02 -.296E+01 -.445E+00 -.192E+01 -.367E-02 -.263E-02 -.995E-03
0.926E+02 -.928E+02 -.147E+03 -.957E+02 0.966E+02 0.150E+03 0.315E+01 -.378E+01 -.351E+01 -.185E-02 -.981E-03 0.312E-02
-.542E+02 -.984E+02 0.552E+02 0.505E+02 0.923E+02 -.562E+02 -.654E+00 0.266E+01 -.205E+01 0.368E-03 0.787E-03 -.604E-04
0.589E+01 0.416E+02 -.922E+02 -.636E+01 -.411E+02 0.905E+02 0.418E+00 -.601E+00 0.169E+01 -.223E-02 0.251E-02 -.470E-02
0.439E+01 -.991E+02 -.192E+02 -.493E+01 0.970E+02 0.192E+02 0.503E+00 0.210E+01 0.458E-01 -.241E-02 -.533E-02 -.151E-03
-.160E+02 -.720E+01 0.175E+03 0.165E+02 0.838E+01 -.181E+03 -.617E+00 -.136E+01 0.677E+01 -.194E-02 0.164E-03 0.460E-02
-.687E+02 0.684E+01 -.196E+02 0.736E+02 -.597E+01 0.221E+02 -.479E+01 -.834E+00 -.244E+01 0.689E-03 -.799E-03 0.263E-03
0.566E+01 0.702E+02 -.118E+02 -.768E+01 -.750E+02 0.136E+02 0.197E+01 0.472E+01 -.179E+01 0.112E-04 -.776E-03 0.124E-03
-.250E+02 0.195E+02 0.646E+02 0.259E+02 -.199E+02 -.701E+02 -.953E+00 0.419E+00 0.532E+01 0.298E-03 -.888E-03 -.451E-03
0.595E+02 -.369E+02 0.275E+01 -.633E+02 0.406E+02 -.145E+01 0.373E+01 -.365E+01 -.129E+01 -.103E-02 -.290E-03 -.120E-03
0.779E+01 -.522E+00 0.718E+02 -.703E+01 0.875E+00 -.771E+02 -.770E+00 -.353E+00 0.527E+01 -.691E-03 -.490E-03 -.561E-03
0.408E+02 0.589E+02 0.349E+01 -.428E+02 -.638E+02 -.245E+01 0.207E+01 0.486E+01 -.103E+01 -.573E-03 -.520E-03 -.623E-04
0.217E+02 0.180E+02 -.742E+02 -.227E+02 -.204E+02 0.793E+02 0.104E+01 0.242E+01 -.498E+01 -.277E-03 -.194E-03 0.535E-03
-.191E+02 -.666E+02 -.332E+02 0.217E+02 0.715E+02 0.341E+02 -.262E+01 -.480E+01 -.874E+00 -.289E-03 0.105E-03 0.992E-03
0.696E+02 -.249E+02 0.253E+01 -.745E+02 0.260E+02 -.493E+01 0.483E+01 -.111E+01 0.239E+01 -.772E-03 -.138E-03 0.517E-03
0.955E+01 -.480E+02 0.523E+02 -.118E+02 0.512E+02 -.573E+02 0.194E+01 -.306E+01 0.447E+01 -.102E-02 0.177E-02 -.249E-02
-.527E+02 -.507E+02 -.233E+02 0.627E+02 0.581E+02 0.312E+02 -.540E+01 -.423E+01 -.422E+01 0.228E-02 0.178E-02 0.171E-02
0.178E+02 0.636E+02 -.164E+02 -.194E+02 -.689E+02 0.163E+02 0.154E+01 0.527E+01 0.688E-01 -.180E-03 0.101E-02 -.720E-03
-.590E+02 0.681E+01 -.280E+02 0.644E+02 -.666E+01 0.288E+02 -.531E+01 -.158E+00 -.772E+00 -.897E-03 0.288E-03 -.641E-03
0.268E+02 -.176E+02 -.598E+02 -.293E+02 0.200E+02 0.642E+02 0.243E+01 -.238E+01 -.428E+01 -.563E-04 0.937E-04 -.125E-02
0.170E+02 -.477E+02 0.440E+02 -.184E+02 0.503E+02 -.487E+02 0.143E+01 -.259E+01 0.460E+01 -.214E-03 -.114E-02 0.558E-03
0.269E+02 -.442E+02 -.455E+02 -.294E+02 0.469E+02 0.497E+02 0.246E+01 -.262E+01 -.412E+01 -.548E-04 -.116E-02 -.572E-03
-.596E+02 -.268E+02 -.111E+02 0.649E+02 0.273E+02 0.117E+02 -.529E+01 -.540E+00 -.617E+00 -.966E-03 -.679E-03 -.771E-04
-.651E+02 -.691E-01 0.393E+02 0.717E+02 0.146E+00 -.412E+02 -.578E+01 -.753E-01 0.166E+01 -.518E-03 0.359E-04 0.608E-03
0.290E+02 0.434E+02 0.566E+02 -.321E+02 -.478E+02 -.603E+02 0.280E+01 0.394E+01 0.340E+01 -.164E-03 0.253E-03 0.798E-03
0.233E+02 -.556E+02 0.400E+02 -.259E+02 0.616E+02 -.413E+02 0.231E+01 -.530E+01 0.121E+01 -.321E-03 -.227E-03 0.989E-03
-.676E+02 0.123E+03 -.126E+03 0.853E+02 -.151E+03 0.136E+03 -.177E+02 0.282E+02 -.957E+01 -.186E-02 -.479E-02 0.542E-02
-.386E+02 0.146E+03 -.209E+02 0.511E+02 -.173E+03 0.356E+02 -.125E+02 0.273E+02 -.148E+02 -.705E-02 0.378E-02 0.502E-02
-----------------------------------------------------------------------------------------------
0.326E+02 -.400E+02 0.214E+02 -.142E-13 0.000E+00 0.995E-13 -.326E+02 0.400E+02 -.214E+02 -.296E-01 -.192E-01 0.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.46588 8.80324 7.94899 0.110710 0.219477 0.007674
14.07525 8.87085 8.59254 -0.042186 0.076451 0.064439
1.67224 7.41610 7.57386 0.000205 0.032963 -0.015698
26.84865 8.53531 7.02485 -0.003326 -0.011042 -0.056433
27.42138 9.53783 10.36315 0.029402 0.012970 -0.019560
1.14499 10.45980 7.53052 -4.339753 -3.443270 -3.072294
14.51557 7.99877 10.19138 -0.061292 -0.042583 0.014040
14.55914 10.69591 8.59381 -0.041265 0.001183 -0.038243
14.93039 8.39890 6.01900 -0.133027 -0.186552 0.417447
2.63685 7.58800 8.06662 0.069026 0.031228 0.067047
1.26864 6.46149 7.93171 -0.049273 -0.155833 0.045160
1.85731 7.33442 6.49611 0.003992 -0.009584 -0.112971
26.08946 9.28339 7.29313 -0.016577 0.043907 0.013178
27.01403 8.60879 5.93893 -0.009133 0.000285 -0.025765
26.43098 7.54079 7.23733 0.003081 -0.047221 0.003693
27.21725 9.06721 11.33523 -0.011736 -0.010698 0.056289
27.94363 10.49448 10.53710 0.000281 0.017864 0.001233
26.45575 9.75697 9.87495 -0.052660 0.012951 -0.009948
0.77773 11.02774 6.69085 -0.293765 0.159928 -0.551106
1.78991 10.95699 8.03696 4.529956 3.197890 3.638695
14.20613 6.94591 10.17284 0.002514 -0.023488 -0.015506
15.60522 8.03960 10.34399 0.095382 -0.005645 0.012331
14.02495 8.48671 11.04339 -0.030083 0.036404 0.037602
14.27225 11.20555 7.66559 -0.017208 0.023154 -0.043493
14.06292 11.21152 9.42603 -0.044172 0.025905 0.055169
15.64911 10.79700 8.72189 0.081777 -0.019925 0.013485
15.96643 8.41396 5.72700 0.803253 0.001681 -0.180727
14.41370 7.67418 5.40213 -0.319154 -0.468398 -0.246162
14.50446 9.37156 5.82031 -0.303701 0.697628 -0.065016
0.21678 8.64379 9.59929 0.037445 -0.053596 0.025527
14.84567 8.02757 7.39151 0.001290 -0.114034 -0.020087
-----------------------------------------------------------------------------------
total drift: -0.008877 -0.006279 -0.011513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -159.0831191635 eV
energy without entropy= -158.9721120862 energy(sigma->0) = -159.04611680
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 0.2 %
volume of typ 3: 0.0 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.679 0.982 0.258 1.920
2 0.723 0.903 0.194 1.820
3 0.674 1.504 0.018 2.195
4 0.672 1.501 0.017 2.190
5 0.666 1.451 0.041 2.159
6 0.709 1.458 0.016 2.183
7 0.674 1.497 0.017 2.188
8 0.674 1.493 0.017 2.184
9 0.671 1.480 0.042 2.193
10 0.162 0.002 0.000 0.165
11 0.162 0.002 0.000 0.165
12 0.163 0.002 0.000 0.165
13 0.162 0.002 0.000 0.165
14 0.162 0.002 0.000 0.164
15 0.162 0.002 0.000 0.164
16 0.168 0.002 0.000 0.170
17 0.167 0.002 0.000 0.169
18 0.167 0.002 0.000 0.169
19 0.165 0.002 0.000 0.168
20 0.196 0.004 0.000 0.201
21 0.161 0.002 0.000 0.164
22 0.160 0.002 0.000 0.163
23 0.162 0.002 0.000 0.164
24 0.162 0.002 0.000 0.164
25 0.162 0.002 0.000 0.164
26 0.160 0.002 0.000 0.163
27 0.172 0.002 0.000 0.174
28 0.170 0.002 0.000 0.173
29 0.171 0.002 0.000 0.174
30 1.241 2.926 0.012 4.179
31 1.245 2.916 0.012 4.173
--------------------------------------------------
tot 11.95 18.16 0.65 30.75
total amount of memory used by VASP MPI-rank0 506616. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2500. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 256.325
User time (sec): 233.610
System time (sec): 22.715
Elapsed time (sec): 256.468
Maximum memory used (kb): 1426804.
Average memory used (kb): N/A
Minor page faults: 332301
Major page faults: 0
Voluntary context switches: 5436