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 2025.12.06 13:14:29
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = -0.002 -0.001 0.001 2*0 0.001 -0.001 19*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.447 0.337 0.547- 9 1.11 10 1.11 8 1.89 7 1.89
2 0.186 0.438 0.422- 14 1.10 13 1.10 12 1.10 7 1.89
3 0.391 0.638 0.529- 15 1.06 17 1.08 7 1.87
4 0.447 0.485 0.270- 20 1.10 19 1.10 18 1.10 7 1.89
5 0.723 0.481 0.589- 23 1.10 21 1.10 22 1.10 8 1.88
6 0.703 0.235 0.403- 25 1.10 26 1.10 24 1.10 8 1.88
7 0.371 0.474 0.442- 3 1.87 4 1.89 1 1.89 2 1.89
8 0.635 0.317 0.558- 11 1.50 5 1.88 6 1.88 1 1.89
9 0.409 0.350 0.650- 1 1.11
10 0.407 0.240 0.512- 1 1.11
11 0.665 0.227 0.674- 8 1.50
12 0.170 0.340 0.374- 2 1.10
13 0.137 0.515 0.360- 2 1.10
14 0.135 0.436 0.520- 2 1.10
15 0.382 0.728 0.475- 3 1.06
16 0.617 0.780 0.545-
17 0.374 0.644 0.636- 3 1.08
18 0.394 0.560 0.209- 4 1.10
19 0.442 0.389 0.218- 4 1.10
20 0.553 0.515 0.274- 4 1.10
21 0.706 0.552 0.507- 5 1.10
22 0.831 0.466 0.598- 5 1.10
23 0.688 0.529 0.682- 5 1.10
24 0.812 0.222 0.411- 6 1.10
25 0.683 0.294 0.312- 6 1.10
26 0.659 0.135 0.389- 6 1.10
27 0.705 0.903 0.549-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.447461180 0.336812480 0.547270220
0.185671150 0.438170860 0.422470670
0.391103140 0.638070960 0.529421160
0.447480980 0.485158570 0.270388920
0.722810490 0.481162480 0.589112150
0.703348770 0.234801510 0.402869160
0.370515200 0.474333540 0.442423770
0.635038820 0.317360980 0.557934980
0.408843260 0.349837400 0.650004430
0.406582550 0.240207590 0.512354250
0.665354040 0.226757440 0.673972650
0.170137280 0.340284690 0.374350790
0.136825530 0.514648350 0.360158840
0.134623800 0.436433100 0.519967720
0.382110940 0.728329090 0.475498180
0.616834320 0.780061800 0.544545790
0.373965280 0.644026950 0.635755330
0.394205290 0.559652900 0.209220220
0.441790180 0.388668630 0.217681080
0.553302820 0.515060580 0.274413110
0.705885970 0.552428460 0.506982050
0.831411530 0.465663460 0.598236680
0.687774440 0.528524160 0.682033850
0.812427400 0.222078280 0.410862210
0.682983040 0.293881500 0.312303540
0.659179640 0.134984050 0.388536210
0.704962810 0.902858040 0.549339060
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1203 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 6 2 19
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 = 2 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.229E-26a.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 = 12.01 28.09 1.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 51.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.04 249.94
Fermi-wavevector in a.u.,A,eV,Ry = 0.607107 1.147265 5.014812 0.368578
Thomas-Fermi vector in A = 1.661446
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
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 14
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.44746118 0.33681248 0.54727022
0.18567115 0.43817086 0.42247067
0.39110314 0.63807096 0.52942116
0.44748098 0.48515857 0.27038892
0.72281049 0.48116248 0.58911215
0.70334877 0.23480151 0.40286916
0.37051520 0.47433354 0.44242377
0.63503882 0.31736098 0.55793498
0.40884326 0.34983740 0.65000443
0.40658255 0.24020759 0.51235425
0.66535404 0.22675744 0.67397265
0.17013728 0.34028469 0.37435079
0.13682553 0.51464835 0.36015884
0.13462380 0.43643310 0.51996772
0.38211094 0.72832909 0.47549818
0.61683432 0.78006180 0.54454579
0.37396528 0.64402695 0.63575533
0.39420529 0.55965290 0.20922022
0.44179018 0.38866863 0.21768108
0.55330282 0.51506058 0.27441311
0.70588597 0.55242846 0.50698205
0.83141153 0.46566346 0.59823668
0.68777444 0.52852416 0.68203385
0.81242740 0.22207828 0.41086221
0.68298304 0.29388150 0.31230354
0.65917964 0.13498405 0.38853621
0.70496281 0.90285804 0.54933906
position of ions in cartesian coordinates (Angst):
4.47461180 3.36812480 5.47270220
1.85671150 4.38170860 4.22470670
3.91103140 6.38070960 5.29421160
4.47480980 4.85158570 2.70388920
7.22810490 4.81162480 5.89112150
7.03348770 2.34801510 4.02869160
3.70515200 4.74333540 4.42423770
6.35038820 3.17360980 5.57934980
4.08843260 3.49837400 6.50004430
4.06582550 2.40207590 5.12354250
6.65354040 2.26757440 6.73972650
1.70137280 3.40284690 3.74350790
1.36825530 5.14648350 3.60158840
1.34623800 4.36433100 5.19967720
3.82110940 7.28329090 4.75498180
6.16834320 7.80061800 5.44545790
3.73965280 6.44026950 6.35755330
3.94205290 5.59652900 2.09220220
4.41790180 3.88668630 2.17681080
5.53302820 5.15060580 2.74413110
7.05885970 5.52428460 5.06982050
8.31411530 4.65663460 5.98236680
6.87774440 5.28524160 6.82033850
8.12427400 2.22078280 4.10862210
6.82983040 2.93881500 3.12303540
6.59179640 1.34984050 3.88536210
7.04962810 9.02858040 5.49339060
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 120647. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1997. kBytes
fftplans : 9085. kBytes
grid : 32440. kBytes
one-center: 165. kBytes
wavefun : 46960. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 51.0000000 magnetization 0.1050000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1127
Maximum index for augmentation-charges 1032 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2518573E+03 (-0.1422574E+04)
number of electron 51.0000000 magnetization 0.1050000
augmentation part 51.0000000 magnetization 0.1050000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -1940.89973109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.26170933
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.01069654
eigenvalues EBANDS = -317.35074516
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.85725139 eV
energy without entropy = 251.86794793 energy(sigma->0) = 251.86081691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3326199E+03 (-0.3237322E+03)
number of electron 51.0000000 magnetization 0.1050000
augmentation part 51.0000000 magnetization 0.1050000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -1940.89973109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.26170933
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.00544534
eigenvalues EBANDS = -649.97591838
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.76267063 eV
energy without entropy = -80.75722529 energy(sigma->0) = -80.76085552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6367151E+02 (-0.6327251E+02)
number of electron 51.0000000 magnetization 0.1050000
augmentation part 51.0000000 magnetization 0.1050000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -1940.89973109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.26170933
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.04264661
eigenvalues EBANDS = -713.61022508
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.43417859 eV
energy without entropy = -144.39153198 energy(sigma->0) = -144.41996305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.3578919E+01 (-0.3564913E+01)
number of electron 51.0000000 magnetization 0.1050000
augmentation part 51.0000000 magnetization 0.1050000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -1940.89973109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.26170933
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.04376285
eigenvalues EBANDS = -717.18802773
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.01309749 eV
energy without entropy = -147.96933464 energy(sigma->0) = -147.99850987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1145531E+00 (-0.1144632E+00)
number of electron 50.9999990 magnetization 0.2645555
augmentation part 0.8127373 magnetization -0.1787044
Broyden mixing:
rms(total) = 0.21529E+01 rms(broyden)= 0.21524E+01
rms(prec ) = 0.30243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -1940.89973109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.26170933
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.04378327
eigenvalues EBANDS = -717.30256045
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.12765062 eV
energy without entropy = -148.08386735 energy(sigma->0) = -148.11305620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1501840E+02 (-0.5162073E+01)
number of electron 50.9999991 magnetization 0.7067797
augmentation part 0.5731109 magnetization -0.3153001
Broyden mixing:
rms(total) = 0.10698E+01 rms(broyden)= 0.10693E+01
rms(prec ) = 0.13207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
1.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2046.30387498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.54627302
PAW double counting = 1875.75810660 -1845.11773991
entropy T*S EENTRO = 0.02396373
eigenvalues EBANDS = -602.27123067
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.10924877 eV
energy without entropy = -133.13321250 energy(sigma->0) = -133.11723668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1617138E+01 (-0.6847632E+00)
number of electron 50.9999992 magnetization 0.9076778
augmentation part 0.5232146 magnetization -0.0468306
Broyden mixing:
rms(total) = 0.57097E+00 rms(broyden)= 0.57085E+00
rms(prec ) = 0.69837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
0.9604 1.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2092.51630863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.13395067
PAW double counting = 2922.37514189 -2891.94297457
entropy T*S EENTRO = 0.00580470
eigenvalues EBANDS = -557.80297832
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.49211082 eV
energy without entropy = -131.49791551 energy(sigma->0) = -131.49404572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.5189152E+00 (-0.7937226E-01)
number of electron 50.9999992 magnetization 1.0108564
augmentation part 0.5188788 magnetization 0.0552119
Broyden mixing:
rms(total) = 0.23478E+00 rms(broyden)= 0.23476E+00
rms(prec ) = 0.31538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
2.0916 1.2268 0.7633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2116.91304082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.90671448
PAW double counting = 3563.30377869 -3532.92230738
entropy T*S EENTRO = 0.00580668
eigenvalues EBANDS = -534.60940076
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.97319566 eV
energy without entropy = -130.97900234 energy(sigma->0) = -130.97513122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1526932E+00 (-0.2775702E-01)
number of electron 50.9999992 magnetization 1.0122037
augmentation part 0.5223995 magnetization 0.0557630
Broyden mixing:
rms(total) = 0.64580E-01 rms(broyden)= 0.64560E-01
rms(prec ) = 0.12738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
2.2658 1.2426 0.7953 0.7953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2134.91198292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.21333765
PAW double counting = 3939.70009169 -3909.30114180
entropy T*S EENTRO = 0.00581045
eigenvalues EBANDS = -517.78187096
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.82050244 eV
energy without entropy = -130.82631289 energy(sigma->0) = -130.82243925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3263042E-02 (-0.2851905E-02)
number of electron 50.9999992 magnetization 1.0014284
augmentation part 0.5210215 magnetization 0.0447186
Broyden mixing:
rms(total) = 0.43485E-01 rms(broyden)= 0.43481E-01
rms(prec ) = 0.98204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.2309 1.3096 0.8925 0.8925 0.6834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2139.76686892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.42632374
PAW double counting = 3958.19829867 -3927.79410893
entropy T*S EENTRO = 0.00581112
eigenvalues EBANDS = -513.14847459
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.82376548 eV
energy without entropy = -130.82957660 energy(sigma->0) = -130.82570252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.7581012E-02 (-0.1222732E-02)
number of electron 50.9999992 magnetization 0.9929943
augmentation part 0.5193888 magnetization 0.0361390
Broyden mixing:
rms(total) = 0.27375E-01 rms(broyden)= 0.27374E-01
rms(prec ) = 0.67411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.2556 2.2556 1.0595 1.0595 0.7638 0.6588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2145.03138343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.57997576
PAW double counting = 3930.54039496 -3900.10486546
entropy T*S EENTRO = 0.00581184
eigenvalues EBANDS = -508.06137158
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.81618447 eV
energy without entropy = -130.82199631 energy(sigma->0) = -130.81812175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1154764E-02 (-0.1012116E-02)
number of electron 50.9999992 magnetization 0.9953799
augmentation part 0.5184891 magnetization 0.0384857
Broyden mixing:
rms(total) = 0.17683E-01 rms(broyden)= 0.17682E-01
rms(prec ) = 0.37284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
2.6753 2.6753 1.0901 1.0901 0.7869 0.7869 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2151.51284409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.76338646
PAW double counting = 3898.09639859 -3867.63586620
entropy T*S EENTRO = 0.00581263
eigenvalues EBANDS = -501.78948007
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.81733923 eV
energy without entropy = -130.82315186 energy(sigma->0) = -130.81927677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2920619E-02 (-0.2686563E-03)
number of electron 50.9999992 magnetization 1.0008839
augmentation part 0.5186876 magnetization 0.0440320
Broyden mixing:
rms(total) = 0.12388E-01 rms(broyden)= 0.12387E-01
rms(prec ) = 0.27047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
3.0440 2.5386 1.1986 1.1986 0.9005 0.9005 0.7132 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2153.38808708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.80772150
PAW double counting = 3892.86494075 -3862.40139972
entropy T*S EENTRO = 0.00581279
eigenvalues EBANDS = -499.96450154
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.82025985 eV
energy without entropy = -130.82607264 energy(sigma->0) = -130.82219745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.7575541E-02 (-0.2265222E-03)
number of electron 50.9999992 magnetization 1.0022254
augmentation part 0.5191030 magnetization 0.0453482
Broyden mixing:
rms(total) = 0.74395E-02 rms(broyden)= 0.74388E-02
rms(prec ) = 0.14569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
3.9461 2.3970 2.1624 1.1113 1.1113 0.8487 0.8487 0.6827 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2155.32877016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.82566732
PAW double counting = 3887.22610641 -3856.76800501
entropy T*S EENTRO = 0.00581299
eigenvalues EBANDS = -498.04390038
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.82783539 eV
energy without entropy = -130.83364838 energy(sigma->0) = -130.82977305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3648950E-02 (-0.7901071E-04)
number of electron 50.9999992 magnetization 1.0013868
augmentation part 0.5190566 magnetization 0.0444980
Broyden mixing:
rms(total) = 0.52027E-02 rms(broyden)= 0.52024E-02
rms(prec ) = 0.89838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
4.7366 2.4194 2.4194 1.1146 1.1146 0.9319 0.9319 0.7467 0.6727 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.13415903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.82460129
PAW double counting = 3887.67322455 -3857.21905037
entropy T*S EENTRO = 0.00581317
eigenvalues EBANDS = -497.23716740
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83148434 eV
energy without entropy = -130.83729751 energy(sigma->0) = -130.83342206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.2927372E-02 (-0.3521063E-04)
number of electron 50.9999992 magnetization 1.0003639
augmentation part 0.5188462 magnetization 0.0434904
Broyden mixing:
rms(total) = 0.30612E-02 rms(broyden)= 0.30608E-02
rms(prec ) = 0.57648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
5.4092 2.4845 2.4845 1.2309 1.2309 1.1718 0.9049 0.9049 0.7419 0.6529
0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.30870737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.81884922
PAW double counting = 3890.31798486 -3859.86395780
entropy T*S EENTRO = 0.00581318
eigenvalues EBANDS = -497.05964725
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83441171 eV
energy without entropy = -130.84022489 energy(sigma->0) = -130.83634944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2633222E-02 (-0.2363560E-04)
number of electron 50.9999992 magnetization 0.9998851
augmentation part 0.5188084 magnetization 0.0430051
Broyden mixing:
rms(total) = 0.15186E-02 rms(broyden)= 0.15183E-02
rms(prec ) = 0.32720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7347
6.4429 2.8609 2.4687 1.9171 1.1794 1.1794 0.9774 0.9774 0.8201 0.7367
0.6139 0.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.31674889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.81033139
PAW double counting = 3893.03941408 -3862.58483307
entropy T*S EENTRO = 0.00581305
eigenvalues EBANDS = -497.04627494
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83704493 eV
energy without entropy = -130.84285799 energy(sigma->0) = -130.83898262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1579903E-02 (-0.1524377E-04)
number of electron 50.9999992 magnetization 0.9998227
augmentation part 0.5187948 magnetization 0.0429338
Broyden mixing:
rms(total) = 0.97332E-03 rms(broyden)= 0.97319E-03
rms(prec ) = 0.17716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7592
6.9388 3.2872 2.3217 2.1935 1.1886 1.1886 1.0537 1.0537 0.8415 0.8415
0.7060 0.6179 0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.30658103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.80592428
PAW double counting = 3894.81959816 -3864.36436687
entropy T*S EENTRO = 0.00581296
eigenvalues EBANDS = -497.05426578
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83862484 eV
energy without entropy = -130.84443780 energy(sigma->0) = -130.84056249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.5524591E-03 (-0.3957990E-05)
number of electron 50.9999992 magnetization 0.9998796
augmentation part 0.5187932 magnetization 0.0429937
Broyden mixing:
rms(total) = 0.63485E-03 rms(broyden)= 0.63481E-03
rms(prec ) = 0.10835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7870
7.2468 3.6324 2.3226 2.3226 1.2352 1.2352 1.2452 1.2452 0.9143 0.9143
0.7544 0.6974 0.6208 0.6313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.29947999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.80529751
PAW double counting = 3894.75247408 -3864.29702644
entropy T*S EENTRO = 0.00581294
eigenvalues EBANDS = -497.06150884
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83917730 eV
energy without entropy = -130.84499024 energy(sigma->0) = -130.84111494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.3368195E-03 (-0.3145598E-05)
number of electron 50.9999992 magnetization 0.9999406
augmentation part 0.5187945 magnetization 0.0430594
Broyden mixing:
rms(total) = 0.28750E-03 rms(broyden)= 0.28746E-03
rms(prec ) = 0.49272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8250
7.5491 4.0979 2.5012 2.5012 1.7644 1.1924 1.1924 1.0729 1.0729 0.9146
0.8430 0.7510 0.6194 0.6317 0.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.28924956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.80535995
PAW double counting = 3894.14156422 -3863.68591946
entropy T*S EENTRO = 0.00581293
eigenvalues EBANDS = -497.07233564
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83951412 eV
energy without entropy = -130.84532705 energy(sigma->0) = -130.84145176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.8889629E-04 (-0.6950580E-06)
number of electron 50.9999992 magnetization 0.9999800
augmentation part 0.5187903 magnetization 0.0430989
Broyden mixing:
rms(total) = 0.17585E-03 rms(broyden)= 0.17583E-03
rms(prec ) = 0.28126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8413
7.7318 4.4840 2.6209 2.6209 1.8622 1.2736 1.2736 1.1904 1.1904 0.9105
0.9105 0.7474 0.7474 0.6183 0.6395 0.6395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.28888943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.80563040
PAW double counting = 3893.90107145 -3863.44544407
entropy T*S EENTRO = 0.00581293
eigenvalues EBANDS = -497.07303773
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83960301 eV
energy without entropy = -130.84541594 energy(sigma->0) = -130.84154066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3384788E-04 (-0.3618316E-06)
number of electron 50.9999992 magnetization 1.0000001
augmentation part 0.5187884 magnetization 0.0431179
Broyden mixing:
rms(total) = 0.86611E-04 rms(broyden)= 0.86596E-04
rms(prec ) = 0.14576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
7.8241 4.8064 2.8517 2.5657 1.8438 1.8438 1.1944 1.1944 1.1533 0.9769
0.9769 0.8087 0.8087 0.6899 0.6221 0.6221 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.29026587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.80570466
PAW double counting = 3893.76293953 -3863.30737165
entropy T*S EENTRO = 0.00581293
eigenvalues EBANDS = -497.07170990
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83963686 eV
energy without entropy = -130.84544979 energy(sigma->0) = -130.84157450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1152412E-04 (-0.1174236E-06)
number of electron 50.9999992 magnetization 1.0000079
augmentation part 0.5187885 magnetization 0.0431252
Broyden mixing:
rms(total) = 0.55025E-04 rms(broyden)= 0.55009E-04
rms(prec ) = 0.94969E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
7.8677 4.9662 2.9576 2.5620 2.0876 1.4921 1.4921 1.1635 1.1635 1.1804
0.9361 0.9361 0.8206 0.7766 0.6877 0.6406 0.6214 0.6214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.29061630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.80567563
PAW double counting = 3893.70129945 -3863.24577376
entropy T*S EENTRO = 0.00581293
eigenvalues EBANDS = -497.07129977
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83964838 eV
energy without entropy = -130.84546131 energy(sigma->0) = -130.84158603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3651247E-05 (-0.4115077E-07)
number of electron 50.9999992 magnetization 1.0000079
augmentation part 0.5187885 magnetization 0.0431252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1040.76311721
-Hartree energ DENC = -2156.29046934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.80565667
PAW double counting = 3893.69512476 -3863.23961151
entropy T*S EENTRO = 0.00581293
eigenvalues EBANDS = -497.07141899
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.83965204 eV
energy without entropy = -130.84546496 energy(sigma->0) = -130.84158968
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -56.7936 2 -56.9958 3 -57.4145 4 -56.9423 5 -56.8120
6 -56.8248 7 -91.8061 8 -91.6475 9 -40.7915 10 -40.7765
11 -38.8961 12 -40.7526 13 -40.6964 14 -40.7065 15 -41.4044
16 -40.0847 17 -41.1987 18 -40.7085 19 -40.7111 20 -40.6957
21 -40.5618 22 -40.5733 23 -40.5513 24 -40.5802 25 -40.5861
26 -40.5661 27 -39.9475
E-fermi : -4.3319 XC(G=0): -2.8656 alpha+bet : -1.6057
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -16.8103 1.00000
2 -16.2048 1.00000
3 -15.6375 1.00000
4 -15.5737 1.00000
5 -15.4724 1.00000
6 -15.3425 1.00000
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21 -6.6819 1.00000
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24 -5.9039 1.00000
25 -5.7315 1.00000
26 -4.4932 0.99176
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38 2.2522 0.00000
39 2.3210 0.00000
40 2.5264 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -16.8104 1.00000
2 -16.2048 1.00000
3 -15.6376 1.00000
4 -15.5734 1.00000
5 -15.4725 1.00000
6 -15.3424 1.00000
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26 -4.5033 1.00321
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31 1.4144 0.00000
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34 1.6655 0.00000
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38 2.1380 0.00000
39 2.3216 0.00000
40 2.4121 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -16.8077 1.00000
2 -16.2116 1.00000
3 -15.6370 1.00000
4 -15.5752 1.00000
5 -15.4702 1.00000
6 -15.3383 1.00000
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39 2.3519 0.00000
40 2.3633 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -16.8102 1.00000
2 -16.2049 1.00000
3 -15.6375 1.00000
4 -15.5737 1.00000
5 -15.4724 1.00000
6 -15.3424 1.00000
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26 -4.4931 0.99162
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34 1.7256 0.00000
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36 1.8753 0.00000
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38 2.2276 0.00000
39 2.2528 0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -16.8078 1.00000
2 -16.2116 1.00000
3 -15.6370 1.00000
4 -15.5749 1.00000
5 -15.4703 1.00000
6 -15.3383 1.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.8076 1.00000
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3 -15.6369 1.00000
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26 -4.4984 0.99791
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40 2.6264 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -16.7084 1.00000
2 -16.1676 1.00000
3 -15.6196 1.00000
4 -15.4907 1.00000
5 -15.3635 1.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -16.7052 1.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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25 -5.6585 1.00000
26 -2.6441 -0.00000
27 -1.2725 -0.00000
28 0.4929 -0.00000
29 0.5800 -0.00000
30 0.7580 -0.00000
31 0.9847 -0.00000
32 1.5384 0.00000
33 1.6398 0.00000
34 1.7499 0.00000
35 1.8388 0.00000
36 1.8965 0.00000
37 1.9860 0.00000
38 2.2685 0.00000
39 2.3028 0.00000
40 2.5689 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -16.7051 1.00000
2 -16.1758 1.00000
3 -15.6197 1.00000
4 -15.4921 1.00000
5 -15.3562 1.00000
6 -14.8191 1.00000
7 -10.6024 1.00000
8 -10.0718 1.00000
9 -9.3613 1.00000
10 -9.1576 1.00000
11 -9.0433 1.00000
12 -8.7486 1.00000
13 -8.6422 1.00000
14 -8.5441 1.00000
15 -8.4281 1.00000
16 -8.3101 1.00000
17 -8.2297 1.00000
18 -8.0857 1.00000
19 -7.0184 1.00000
20 -6.6188 1.00000
21 -6.4718 1.00000
22 -6.2687 1.00000
23 -6.0695 1.00000
24 -5.8875 1.00000
25 -5.6452 1.00000
26 -2.6507 -0.00000
27 -1.3065 -0.00000
28 0.5070 -0.00000
29 0.5575 -0.00000
30 0.8161 -0.00000
31 0.8734 -0.00000
32 1.4601 0.00000
33 1.6384 0.00000
34 1.6886 0.00000
35 1.8455 0.00000
36 1.9487 0.00000
37 2.1470 0.00000
38 2.3289 0.00000
39 2.3882 0.00000
40 2.5187 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.7050 1.00000
2 -16.1757 1.00000
3 -15.6196 1.00000
4 -15.4922 1.00000
5 -15.3560 1.00000
6 -14.8191 1.00000
7 -10.6020 1.00000
8 -10.0710 1.00000
9 -9.3583 1.00000
10 -9.1586 1.00000
11 -9.0464 1.00000
12 -8.7464 1.00000
13 -8.6430 1.00000
14 -8.5461 1.00000
15 -8.4246 1.00000
16 -8.3100 1.00000
17 -8.2218 1.00000
18 -8.0873 1.00000
19 -7.0160 1.00000
20 -6.6266 1.00000
21 -6.4724 1.00000
22 -6.2846 1.00000
23 -6.0385 1.00000
24 -5.8928 1.00000
25 -5.6653 1.00000
26 -2.6461 -0.00000
27 -1.2759 -0.00000
28 0.7589 -0.00000
29 0.7958 -0.00000
30 0.8714 -0.00000
31 0.9897 -0.00000
32 1.0368 0.00000
33 1.1345 0.00000
34 1.2744 0.00000
35 1.5330 0.00000
36 2.1995 0.00000
37 2.3336 0.00000
38 2.5196 0.00000
39 2.6101 0.00000
40 2.6623 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.131 13.470 -0.002 0.002 -0.002 0.007 -0.006 0.008
13.470 17.910 -0.003 0.002 -0.003 0.010 -0.008 0.010
-0.002 -0.003 -4.273 -0.003 -0.001 8.363 0.005 0.002
0.002 0.002 -0.003 -4.274 0.001 0.005 8.365 -0.002
-0.002 -0.003 -0.001 0.001 -4.269 0.002 -0.002 8.356
0.007 0.010 8.363 0.005 0.002 -18.500 -0.010 -0.004
-0.006 -0.008 0.005 8.365 -0.002 -0.010 -18.504 0.004
0.008 0.010 0.002 -0.002 8.356 -0.004 0.004 -18.486
pseudopotential strength for first ion, spin component: 2
10.130 13.469 -0.002 0.002 -0.002 0.008 -0.007 0.008
13.469 17.907 -0.003 0.003 -0.003 0.011 -0.009 0.010
-0.002 -0.003 -4.272 -0.003 -0.001 8.362 0.006 0.002
0.002 0.003 -0.003 -4.274 0.001 0.006 8.364 -0.002
-0.002 -0.003 -0.001 0.001 -4.269 0.002 -0.002 8.356
0.008 0.011 8.362 0.006 0.002 -18.499 -0.011 -0.005
-0.007 -0.009 0.006 8.364 -0.002 -0.011 -18.504 0.004
0.008 0.010 0.002 -0.002 8.356 -0.005 0.004 -18.487
total augmentation occupancy for first ion, spin component: 1
7.044 -2.953 -0.172 0.142 -0.166 -0.026 0.022 -0.026
-2.953 1.266 0.132 -0.109 0.128 0.015 -0.012 0.014
-0.172 0.132 1.568 0.003 -0.000 0.129 0.007 0.003
0.142 -0.109 0.003 1.568 -0.000 0.007 0.132 -0.002
-0.166 0.128 -0.000 -0.000 1.570 0.003 -0.002 0.121
-0.026 0.015 0.129 0.007 0.003 0.011 0.001 0.000
0.022 -0.012 0.007 0.132 -0.002 0.001 0.011 -0.000
-0.026 0.014 0.003 -0.002 0.121 0.000 -0.000 0.010
total augmentation occupancy for first ion, spin component: 2
0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 0.002 -0.001 -0.000 0.000 -0.000 0.000
0.000 0.002 0.005 -0.004 -0.001 0.000 -0.000 -0.000
-0.000 -0.001 -0.004 0.003 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.001 0.001 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 831.21902 303.09112 -93.54911 -97.73010 52.44689 68.30126
Hartree 1179.37595 666.93758 309.97891 -81.43943 40.84401 58.67247
E(xc) -172.78413 -172.29038 -172.51774 0.07774 -0.01704 0.02534
Local -2460.36179 -1408.06301 -653.30411 177.18964 -97.08408 -125.41617
n-local 1.55551 0.45656 0.55741 0.24611 0.37533 -0.03292
augment -10.83440 -10.82728 -10.86083 -0.00303 0.02400 0.00421
Kinetic 617.92632 606.48721 609.12718 -1.63128 2.72917 -1.77681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4002508 -4.7049265 -1.0650137 -3.2903487 -0.6817249 -0.2226145
in kB -7.0499821 -7.5381266 -1.7063409 -5.2717221 -1.0922442 -0.3566679
external PRESSURE = -5.4314832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.307E+02 0.594E+02 -.538E+02 -.283E+02 -.568E+02 0.517E+02 -.252E+01 -.247E+01 0.209E+01 0.148E-04 -.104E-03 0.143E-03
0.814E+02 0.927E+01 0.169E+02 -.785E+02 -.861E+01 -.166E+02 -.294E+01 -.563E+00 -.306E+00 -.163E-03 -.415E-04 0.468E-04
0.997E+01 -.949E+02 -.431E+02 -.947E+01 0.907E+02 0.413E+02 -.554E+00 0.280E+01 0.182E+01 0.773E-05 0.770E-04 0.129E-03
-.636E+01 -.226E+02 0.105E+03 0.521E+01 0.224E+02 -.102E+03 0.113E+01 0.223E+00 -.295E+01 -.148E-04 0.195E-04 0.412E-05
-.644E+02 -.439E+02 -.502E+02 0.630E+02 0.415E+02 0.498E+02 0.144E+01 0.240E+01 0.482E+00 0.321E-04 0.631E-04 0.598E-04
-.504E+02 0.662E+02 0.496E+02 0.493E+02 -.649E+02 -.472E+02 0.116E+01 -.133E+01 -.244E+01 0.510E-04 -.152E-03 0.314E-04
0.342E+02 -.163E+02 0.922E+01 -.343E+02 0.166E+02 -.953E+01 0.448E+00 -.453E+00 0.281E+00 -.318E-04 0.131E-04 0.126E-03
-.373E+02 0.587E+02 -.665E+02 0.381E+02 -.590E+02 0.667E+02 -.803E+00 0.313E+00 -.218E+00 0.256E-05 -.129E-03 0.193E-03
0.262E+02 0.638E+01 -.673E+02 -.280E+02 -.582E+01 0.722E+02 0.183E+01 -.565E+00 -.487E+01 0.832E-05 -.121E-04 0.113E-04
0.284E+02 0.640E+02 0.756E+01 -.303E+02 -.686E+02 -.917E+01 0.195E+01 0.458E+01 0.161E+01 0.213E-04 -.135E-04 0.298E-04
-.120E+02 0.298E+02 -.389E+02 0.126E+02 -.316E+02 0.412E+02 -.591E+00 0.177E+01 -.227E+01 0.108E-05 -.381E-04 0.931E-05
0.228E+02 0.535E+02 0.296E+02 -.235E+02 -.582E+02 -.319E+02 0.807E+00 0.475E+01 0.233E+01 -.345E-04 -.340E-05 0.180E-05
0.381E+02 -.390E+02 0.368E+02 -.405E+02 0.428E+02 -.398E+02 0.242E+01 -.372E+01 0.304E+01 -.280E-04 -.255E-04 0.114E-04
0.372E+02 0.235E+01 -.485E+02 -.397E+02 -.244E+01 0.532E+02 0.252E+01 0.843E-01 -.475E+01 -.262E-04 -.549E-05 0.119E-04
0.975E+01 -.621E+02 0.221E+02 -.103E+02 0.687E+02 -.259E+02 0.520E+00 -.532E+01 0.321E+01 0.326E-04 0.292E-04 0.279E-04
-.515E+01 -.117E+02 -.399E+01 0.664E+01 0.139E+02 0.408E+01 0.503E+00 0.724E+00 0.128E-01 -.352E-05 0.507E-04 0.371E-04
0.143E+02 -.207E+02 -.630E+02 -.152E+02 0.212E+02 0.693E+02 0.934E+00 -.292E+00 -.576E+01 0.110E-04 0.216E-04 0.413E-04
0.245E+02 -.426E+02 0.502E+02 -.270E+02 0.463E+02 -.532E+02 0.256E+01 -.361E+01 0.301E+01 -.123E-04 0.223E-04 -.228E-04
0.393E+01 0.463E+02 0.487E+02 -.420E+01 -.510E+02 -.513E+02 0.255E+00 0.468E+01 0.260E+01 -.101E-04 -.334E-04 -.237E-04
-.533E+02 -.239E+02 0.231E+02 0.584E+02 0.253E+02 -.229E+02 -.517E+01 -.148E+01 -.157E+00 0.758E-05 0.159E-04 0.673E-05
-.108E+02 -.465E+02 0.332E+02 0.997E+01 0.500E+02 -.372E+02 0.801E+00 -.352E+01 0.398E+01 0.123E-04 0.371E-04 0.208E-04
-.603E+02 -.128E+01 -.154E+02 0.656E+02 0.565E+00 0.159E+02 -.530E+01 0.712E+00 -.452E+00 0.239E-04 -.404E-06 0.833E-06
0.310E+01 -.315E+02 -.592E+02 -.479E+01 0.338E+02 0.638E+02 0.169E+01 -.235E+01 -.454E+01 -.942E-05 0.344E-04 0.600E-05
-.604E+02 0.195E+02 0.578E+01 0.657E+02 -.202E+02 -.542E+01 -.531E+01 0.639E+00 -.355E+00 0.579E-04 -.180E-04 0.926E-05
-.501E+01 -.132E+02 0.589E+02 0.404E+01 0.160E+02 -.633E+02 0.977E+00 -.286E+01 0.445E+01 0.141E-04 -.134E-04 -.466E-04
0.122E+02 0.610E+02 0.176E+02 -.143E+02 -.659E+02 -.183E+02 0.213E+01 0.488E+01 0.725E+00 -.265E-04 -.881E-04 -.176E-05
-.116E+02 -.561E+01 -.465E+01 0.997E+01 0.334E+01 0.457E+01 -.535E+00 -.741E+00 -.419E-01 -.454E-04 -.747E-06 0.442E-04
-----------------------------------------------------------------------------------------------
-.341E+00 0.720E+00 -.538E+00 -.355E-14 -.453E-13 0.888E-14 0.353E+00 -.721E+00 0.539E+00 -.108E-03 -.294E-03 0.908E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.47461 3.36812 5.47270 -0.043188 0.036505 -0.017367
1.85671 4.38171 4.22471 -0.055190 0.096401 0.044290
3.91103 6.38071 5.29421 -0.051277 -1.398545 0.031819
4.47481 4.85159 2.70389 -0.010496 0.014990 0.003012
7.22810 4.81162 5.89112 -0.020371 -0.046213 0.006360
7.03349 2.34802 4.02869 -0.005575 -0.001815 -0.003310
3.70515 4.74334 4.42424 0.281768 -0.148312 -0.031331
6.35039 3.17361 5.57935 0.046419 -0.003230 -0.005322
4.08843 3.49837 6.50004 0.000565 -0.004852 0.010558
4.06583 2.40208 5.12354 0.000660 0.005673 0.002751
6.65354 2.26757 6.73973 -0.006573 -0.003806 0.003221
1.70137 3.40285 3.74351 0.044725 -0.001984 -0.002232
1.36826 5.14648 3.60159 -0.012572 -0.002726 0.009437
1.34624 4.36433 5.19968 -0.006320 -0.007383 -0.006831
3.82111 7.28329 4.75498 -0.040327 1.335238 -0.593086
6.16834 7.80062 5.44546 1.992923 2.900988 0.107193
3.73965 6.44027 6.35755 0.061224 0.219373 0.562260
3.94205 5.59653 2.09220 0.003206 0.002818 -0.006920
4.41790 3.88669 2.17681 -0.013040 0.000749 0.002575
5.53303 5.15061 2.74413 -0.007329 -0.002110 0.004424
7.05886 5.52428 5.06982 0.006573 0.018468 -0.001531
8.31412 4.65663 5.98237 0.011605 -0.002338 0.001562
6.87774 5.28524 6.82034 0.000056 0.013135 -0.002180
8.12427 2.22078 4.10862 -0.004677 -0.000345 -0.000988
6.82983 2.93881 3.12304 0.007520 0.005037 -0.000841
6.59180 1.34984 3.88536 -0.002326 -0.008227 0.002444
7.04963 9.02858 5.49339 -2.177981 -3.017490 -0.119968
-----------------------------------------------------------------------------------
total drift: 0.011498 -0.001483 0.001947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -130.8396520354 eV
energy without entropy= -130.8454649610 energy(sigma->0) = -130.84158968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 1.1 %
volume of typ 3: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.670 1.474 0.014 2.158
2 0.672 1.492 0.017 2.181
3 0.698 1.396 0.014 2.108
4 0.671 1.497 0.017 2.185
5 0.671 1.497 0.017 2.186
6 0.671 1.497 0.017 2.185
7 0.687 0.996 0.182 1.865
8 0.693 0.996 0.162 1.851
9 0.160 0.002 0.000 0.162
10 0.160 0.002 0.000 0.162
11 0.151 0.001 0.000 0.151
12 0.161 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.162 0.002 0.000 0.164
15 0.170 0.003 0.000 0.173
16 0.096 0.000 0.000 0.096
17 0.165 0.002 0.000 0.168
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.162 0.002 0.000 0.164
21 0.162 0.002 0.000 0.164
22 0.162 0.002 0.000 0.164
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 0.162 0.002 0.000 0.164
27 0.098 0.000 0.000 0.099
--------------------------------------------------
tot 8.37 10.88 0.44 19.70
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.003 -0.000 0.004
2 0.005 0.018 0.000 0.023
3 0.021 0.329 -0.001 0.348
4 0.000 0.002 -0.000 0.002
5 0.000 0.001 0.000 0.002
6 0.000 0.000 0.000 0.000
7 -0.003 -0.010 0.014 0.000
8 -0.000 -0.000 0.000 -0.000
9 -0.000 0.000 0.000 -0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.001 0.000 0.000 0.001
13 -0.000 0.000 0.000 -0.000
14 -0.000 0.000 0.000 -0.000
15 -0.003 0.000 0.000 -0.003
16 -0.013 0.000 0.000 -0.012
17 -0.003 0.000 0.000 -0.003
18 -0.000 0.000 0.000 -0.000
19 0.000 0.000 0.000 0.000
20 -0.000 0.000 0.000 -0.000
21 0.000 0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 0.000 0.000 0.000 0.000
24 0.000 0.000 0.000 0.000
25 0.000 0.000 0.000 0.000
26 0.000 0.000 0.000 0.000
27 0.019 -0.000 -0.000 0.019
--------------------------------------------------
tot 0.02 0.34 0.01 0.38
total amount of memory used by VASP MPI-rank0 120647. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1997. kBytes
fftplans : 9085. kBytes
grid : 32440. kBytes
one-center: 165. kBytes
wavefun : 46960. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.892
User time (sec): 147.462
System time (sec): 13.430
Elapsed time (sec): 162.503
Maximum memory used (kb): 714216.
Average memory used (kb): N/A
Minor page faults: 147748
Major page faults: 8
Voluntary context switches: 8505