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 13:14:31
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 0.446 0.336 0.547- 9 1.11 10 1.11 8 1.89 7 1.89
2 0.185 0.437 0.422- 14 1.10 13 1.10 12 1.10 7 1.89
3 0.390 0.637 0.529- 15 1.06 17 1.08 7 1.86
4 0.446 0.485 0.270- 20 1.10 19 1.10 18 1.10 7 1.89
5 0.721 0.481 0.589- 23 1.10 21 1.10 22 1.10 8 1.88
6 0.702 0.234 0.403- 25 1.10 26 1.10 24 1.10 8 1.89
7 0.369 0.473 0.442- 3 1.86 4 1.89 1 1.89 2 1.89
8 0.634 0.317 0.558- 11 1.50 5 1.88 6 1.89 1 1.89
9 0.408 0.349 0.650- 1 1.11
10 0.405 0.239 0.513- 1 1.11
11 0.664 0.226 0.674- 8 1.50
12 0.169 0.339 0.374- 2 1.10
13 0.136 0.514 0.360- 2 1.10
14 0.133 0.436 0.520- 2 1.10
15 0.388 0.729 0.476- 3 1.06
16 0.636 0.797 0.545-
17 0.378 0.644 0.637- 3 1.08
18 0.393 0.559 0.209- 4 1.10
19 0.441 0.388 0.217- 4 1.10
20 0.552 0.515 0.274- 4 1.10
21 0.704 0.552 0.507- 5 1.10
22 0.830 0.465 0.598- 5 1.10
23 0.686 0.528 0.682- 5 1.10
24 0.811 0.221 0.411- 6 1.10
25 0.682 0.293 0.312- 6 1.10
26 0.658 0.134 0.389- 6 1.10
27 0.704 0.902 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)
0.446254450 0.335985380 0.547287730
0.184574110 0.437278750 0.422220600
0.390217740 0.636789210 0.529349300
0.446425030 0.484573020 0.270271560
0.721295260 0.480558830 0.589052030
0.702132140 0.233938050 0.402909180
0.369443280 0.473479460 0.442302500
0.633816690 0.316587360 0.557951690
0.407655390 0.349313260 0.649996420
0.405271150 0.239367940 0.512540630
0.664204050 0.225952960 0.673947990
0.169240310 0.339234740 0.374339950
0.135786770 0.513582160 0.359649370
0.133455080 0.435784480 0.519687150
0.388298440 0.728741620 0.475887320
0.635994240 0.797492020 0.545240280
0.377608890 0.644085280 0.636578970
0.392972760 0.559023090 0.209205530
0.440943130 0.388123400 0.217469210
0.552167530 0.514729250 0.274387870
0.703672340 0.551899360 0.507115360
0.829996280 0.465411460 0.597668160
0.686466530 0.527651440 0.682193750
0.811234390 0.221341690 0.410837630
0.681627330 0.292840610 0.312251390
0.658070270 0.134038010 0.388778210
0.703806280 0.902455040 0.548987230
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)
0.44625445 0.33598538 0.54728773
0.18457411 0.43727875 0.42222060
0.39021774 0.63678921 0.52934930
0.44642503 0.48457302 0.27027156
0.72129526 0.48055883 0.58905203
0.70213214 0.23393805 0.40290918
0.36944328 0.47347946 0.44230250
0.63381669 0.31658736 0.55795169
0.40765539 0.34931326 0.64999642
0.40527115 0.23936794 0.51254063
0.66420405 0.22595296 0.67394799
0.16924031 0.33923474 0.37433995
0.13578677 0.51358216 0.35964937
0.13345508 0.43578448 0.51968715
0.38829844 0.72874162 0.47588732
0.63599424 0.79749202 0.54524028
0.37760889 0.64408528 0.63657897
0.39297276 0.55902309 0.20920553
0.44094313 0.38812340 0.21746921
0.55216753 0.51472925 0.27438787
0.70367234 0.55189936 0.50711536
0.82999628 0.46541146 0.59766816
0.68646653 0.52765144 0.68219375
0.81123439 0.22134169 0.41083763
0.68162733 0.29284061 0.31225139
0.65807027 0.13403801 0.38877821
0.70380628 0.90245504 0.54898723
position of ions in cartesian coordinates (Angst):
4.46254450 3.35985380 5.47287730
1.84574110 4.37278750 4.22220600
3.90217740 6.36789210 5.29349300
4.46425030 4.84573020 2.70271560
7.21295260 4.80558830 5.89052030
7.02132140 2.33938050 4.02909180
3.69443280 4.73479460 4.42302500
6.33816690 3.16587360 5.57951690
4.07655390 3.49313260 6.49996420
4.05271150 2.39367940 5.12540630
6.64204050 2.25952960 6.73947990
1.69240310 3.39234740 3.74339950
1.35786770 5.13582160 3.59649370
1.33455080 4.35784480 5.19687150
3.88298440 7.28741620 4.75887320
6.35994240 7.97492020 5.45240280
3.77608890 6.44085280 6.36578970
3.92972760 5.59023090 2.09205530
4.40943130 3.88123400 2.17469210
5.52167530 5.14729250 2.74387870
7.03672340 5.51899360 5.07115360
8.29996280 4.65411460 5.97668160
6.86466530 5.27651440 6.82193750
8.11234390 2.21341690 4.10837630
6.81627330 2.92840610 3.12251390
6.58070270 1.34038010 3.88778210
7.03806280 9.02455040 5.48987230
--------------------------------------------------------------------------------------------------------
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 120648. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1998. 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 1130
Maximum index for augmentation-charges 1028 (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) : 0.2515287E+03 (-0.1423126E+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 = 1037.91146443
-Hartree energ DENC = -1937.73511574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.30536661
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.01000616
eigenvalues EBANDS = -318.03661787
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.52868892 eV
energy without entropy = 251.53869508 energy(sigma->0) = 251.53202431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3333032E+03 (-0.3244830E+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 = 1037.91146443
-Hartree energ DENC = -1937.73511574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.30536661
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.00545455
eigenvalues EBANDS = -651.34437336
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.77451497 eV
energy without entropy = -81.76906042 energy(sigma->0) = -81.77269679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.6368031E+02 (-0.6332905E+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 = 1037.91146443
-Hartree energ DENC = -1937.73511574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.30536661
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.04959307
eigenvalues EBANDS = -714.98054203
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.45482215 eV
energy without entropy = -145.40522909 energy(sigma->0) = -145.43829113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3479977E+01 (-0.3463813E+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 = 1037.91146443
-Hartree energ DENC = -1937.73511574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.30536661
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.05616678
eigenvalues EBANDS = -718.45394483
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.93479867 eV
energy without entropy = -148.87863189 energy(sigma->0) = -148.91607641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1151557E+00 (-0.1150216E+00)
number of electron 50.9999995 magnetization 0.0823429
augmentation part 0.7990835 magnetization 0.0301536
Broyden mixing:
rms(total) = 0.21203E+01 rms(broyden)= 0.21199E+01
rms(prec ) = 0.29370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -1937.73511574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.30536661
PAW double counting = 867.92310589 -836.32164448
entropy T*S EENTRO = -0.05623990
eigenvalues EBANDS = -718.56902742
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.04995437 eV
energy without entropy = -148.99371447 energy(sigma->0) = -149.03120774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1486279E+02 (-0.3575646E+01)
number of electron 50.9999998 magnetization 0.3231599
augmentation part 0.5822667 magnetization -0.1323756
Broyden mixing:
rms(total) = 0.10324E+01 rms(broyden)= 0.10322E+01
rms(prec ) = 0.12945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2038.21447489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.55517739
PAW double counting = 1864.95945062 -1834.29161650
entropy T*S EENTRO = -0.04264202
eigenvalues EBANDS = -608.55666271
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.18716743 eV
energy without entropy = -134.14452541 energy(sigma->0) = -134.17295342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1638819E+01 (-0.6648633E+00)
number of electron 50.9999998 magnetization 0.9524486
augmentation part 0.5183627 magnetization -0.0018314
Broyden mixing:
rms(total) = 0.53238E+00 rms(broyden)= 0.53199E+00
rms(prec ) = 0.65104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
1.4493 1.7396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2094.48812899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.51390769
PAW double counting = 3049.02461067 -3018.63946075
entropy T*S EENTRO = 0.00580089
eigenvalues EBANDS = -554.36867893
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.54834875 eV
energy without entropy = -132.55414964 energy(sigma->0) = -132.55028238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.8808495E+00 (-0.1379994E+00)
number of electron 50.9999998 magnetization 1.0063538
augmentation part 0.5278687 magnetization 0.0542816
Broyden mixing:
rms(total) = 0.15466E+00 rms(broyden)= 0.15459E+00
rms(prec ) = 0.22016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
1.9462 1.2356 0.8028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2123.54061366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.11861167
PAW double counting = 3817.19936329 -3786.81076639
entropy T*S EENTRO = 0.00580411
eigenvalues EBANDS = -527.04349897
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.66749928 eV
energy without entropy = -131.67330339 energy(sigma->0) = -131.66943398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2557778E+00 (-0.5001930E-01)
number of electron 50.9999998 magnetization 1.0163261
augmentation part 0.5252652 magnetization 0.0620221
Broyden mixing:
rms(total) = 0.57466E-01 rms(broyden)= 0.57457E-01
rms(prec ) = 0.12479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
2.2554 1.3238 0.9097 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2133.55269731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.46850379
PAW double counting = 3940.11322928 -3909.72716163
entropy T*S EENTRO = 0.00580403
eigenvalues EBANDS = -517.63455593
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.92327711 eV
energy without entropy = -131.92908114 energy(sigma->0) = -131.92521178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.7973501E-02 (-0.3846593E-02)
number of electron 50.9999998 magnetization 0.9993370
augmentation part 0.5232239 magnetization 0.0446859
Broyden mixing:
rms(total) = 0.42507E-01 rms(broyden)= 0.42503E-01
rms(prec ) = 0.94833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.2079 1.4776 1.0322 1.0322 0.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2138.98556559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.69143784
PAW double counting = 3965.27474646 -3934.87046463
entropy T*S EENTRO = 0.00580447
eigenvalues EBANDS = -512.43486283
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.91530361 eV
energy without entropy = -131.92110807 energy(sigma->0) = -131.91723843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4930241E-02 (-0.2113803E-02)
number of electron 50.9999998 magnetization 0.9976508
augmentation part 0.5215771 magnetization 0.0424897
Broyden mixing:
rms(total) = 0.25128E-01 rms(broyden)= 0.25124E-01
rms(prec ) = 0.60215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
2.2099 2.2099 1.0866 1.0866 0.8955 0.7043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2145.03791729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.83728702
PAW double counting = 3930.00214466 -3899.56362445
entropy T*S EENTRO = 0.00580451
eigenvalues EBANDS = -506.55766848
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.91037336 eV
energy without entropy = -131.91617787 energy(sigma->0) = -131.91230820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1267494E-02 (-0.8033025E-03)
number of electron 50.9999998 magnetization 0.9984615
augmentation part 0.5209936 magnetization 0.0431532
Broyden mixing:
rms(total) = 0.17908E-01 rms(broyden)= 0.17907E-01
rms(prec ) = 0.37096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
2.6066 2.6066 1.1180 1.1180 1.1262 0.7128 0.7128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2150.19232371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.98707999
PAW double counting = 3907.94897073 -3877.48958483
entropy T*S EENTRO = 0.00580462
eigenvalues EBANDS = -501.57518832
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.91164086 eV
energy without entropy = -131.91744547 energy(sigma->0) = -131.91357573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4167197E-02 (-0.4196246E-03)
number of electron 50.9999998 magnetization 0.9977733
augmentation part 0.5209060 magnetization 0.0424813
Broyden mixing:
rms(total) = 0.11269E-01 rms(broyden)= 0.11268E-01
rms(prec ) = 0.23840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
3.2880 2.5219 1.2784 1.2031 1.2031 0.8289 0.8289 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2152.88797972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.04996226
PAW double counting = 3894.73105194 -3864.26983402
entropy T*S EENTRO = 0.00580475
eigenvalues EBANDS = -498.94841394
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.91580806 eV
energy without entropy = -131.92161280 energy(sigma->0) = -131.91774297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.5809969E-02 (-0.1259445E-03)
number of electron 50.9999998 magnetization 1.0000697
augmentation part 0.5210093 magnetization 0.0448471
Broyden mixing:
rms(total) = 0.68939E-02 rms(broyden)= 0.68934E-02
rms(prec ) = 0.14936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
4.0202 2.4586 1.7714 1.2564 1.1174 1.1174 0.8072 0.7828 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2154.17289159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.05374046
PAW double counting = 3886.75050392 -3856.29244683
entropy T*S EENTRO = 0.00580490
eigenvalues EBANDS = -497.66992956
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.92161803 eV
energy without entropy = -131.92742293 energy(sigma->0) = -131.92355299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.5016351E-02 (-0.8337463E-04)
number of electron 50.9999998 magnetization 1.0011498
augmentation part 0.5211767 magnetization 0.0460163
Broyden mixing:
rms(total) = 0.42403E-02 rms(broyden)= 0.42397E-02
rms(prec ) = 0.81523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
4.8543 2.4102 2.4102 1.3205 1.1678 1.1678 0.8737 0.8737 0.6978 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2154.95076920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.04918576
PAW double counting = 3889.20683337 -3858.75288837
entropy T*S EENTRO = 0.00580505
eigenvalues EBANDS = -496.88840165
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.92663438 eV
energy without entropy = -131.93243942 energy(sigma->0) = -131.92856939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3220588E-02 (-0.3113717E-04)
number of electron 50.9999998 magnetization 1.0005127
augmentation part 0.5211551 magnetization 0.0453820
Broyden mixing:
rms(total) = 0.28213E-02 rms(broyden)= 0.28212E-02
rms(prec ) = 0.49154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
5.6766 2.6057 2.6057 1.3249 1.2634 1.2634 1.0011 1.0011 0.7327 0.7327
0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2155.24052688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.04619009
PAW double counting = 3893.86901424 -3863.41624134
entropy T*S EENTRO = 0.00580502
eigenvalues EBANDS = -496.59769676
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.92985496 eV
energy without entropy = -131.93565998 energy(sigma->0) = -131.93178997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2379678E-02 (-0.2609304E-04)
number of electron 50.9999998 magnetization 1.0000503
augmentation part 0.5210862 magnetization 0.0448945
Broyden mixing:
rms(total) = 0.15126E-02 rms(broyden)= 0.15126E-02
rms(prec ) = 0.27110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7817
6.5534 3.1218 2.4424 1.6844 1.2532 1.2532 1.0900 1.0900 0.8000 0.8000
0.6697 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2155.26818262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.03975455
PAW double counting = 3896.35494000 -3865.90163005
entropy T*S EENTRO = 0.00580494
eigenvalues EBANDS = -496.56652213
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.93223464 eV
energy without entropy = -131.93803958 energy(sigma->0) = -131.93416962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.9920747E-03 (-0.9072471E-05)
number of electron 50.9999998 magnetization 0.9998775
augmentation part 0.5210389 magnetization 0.0447098
Broyden mixing:
rms(total) = 0.86543E-03 rms(broyden)= 0.86535E-03
rms(prec ) = 0.15759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7990
6.9638 3.3810 2.3228 2.1673 1.2192 1.2192 1.1406 1.1406 0.9664 0.8081
0.7685 0.6696 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2155.24092520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.03664396
PAW double counting = 3897.16096135 -3866.70694519
entropy T*S EENTRO = 0.00580491
eigenvalues EBANDS = -496.59236721
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.93322672 eV
energy without entropy = -131.93903163 energy(sigma->0) = -131.93516169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.5353454E-03 (-0.5075180E-05)
number of electron 50.9999998 magnetization 0.9998956
augmentation part 0.5210256 magnetization 0.0447295
Broyden mixing:
rms(total) = 0.60476E-03 rms(broyden)= 0.60471E-03
rms(prec ) = 0.87769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8452
7.3475 3.8020 2.4147 2.4147 1.4256 1.4256 1.1161 1.1161 1.1281 0.8347
0.8347 0.6185 0.6923 0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2155.22754039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.03596498
PAW double counting = 3897.06598454 -3866.61144175
entropy T*S EENTRO = 0.00580490
eigenvalues EBANDS = -496.60613501
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.93376206 eV
energy without entropy = -131.93956696 energy(sigma->0) = -131.93569703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1704337E-03 (-0.1138008E-05)
number of electron 50.9999998 magnetization 0.9999083
augmentation part 0.5210224 magnetization 0.0447422
Broyden mixing:
rms(total) = 0.37360E-03 rms(broyden)= 0.37357E-03
rms(prec ) = 0.55587E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
7.5368 4.0245 2.4913 2.4913 1.4527 1.3210 1.3210 1.1258 1.1258 0.9183
0.9183 0.7364 0.7364 0.6256 0.6347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2155.23004365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.03640594
PAW double counting = 3896.68321784 -3866.22867760
entropy T*S EENTRO = 0.00580490
eigenvalues EBANDS = -496.60424059
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.93393250 eV
energy without entropy = -131.93973739 energy(sigma->0) = -131.93586746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.8411943E-04 (-0.6636019E-06)
number of electron 50.9999998 magnetization 0.9999780
augmentation part 0.5210221 magnetization 0.0448097
Broyden mixing:
rms(total) = 0.17404E-03 rms(broyden)= 0.17402E-03
rms(prec ) = 0.27490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
7.7292 4.3936 2.6188 2.6188 1.8587 1.3915 1.3915 1.1756 1.1756 1.0107
1.0107 0.7929 0.7929 0.6899 0.6271 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2155.22598744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.03647271
PAW double counting = 3896.29978064 -3865.84530967
entropy T*S EENTRO = 0.00580489
eigenvalues EBANDS = -496.60837841
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.93401661 eV
energy without entropy = -131.93982150 energy(sigma->0) = -131.93595158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3998992E-04 (-0.4800925E-06)
number of electron 50.9999998 magnetization 0.9999947
augmentation part 0.5210253 magnetization 0.0448266
Broyden mixing:
rms(total) = 0.11058E-03 rms(broyden)= 0.11056E-03
rms(prec ) = 0.17315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
7.8527 4.7906 2.9098 2.5041 2.0584 1.3532 1.2067 1.2067 1.1731 1.1188
1.1188 0.8446 0.8446 0.7311 0.6775 0.6227 0.6227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2155.22520029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.03665151
PAW double counting = 3896.11276452 -3865.65833700
entropy T*S EENTRO = 0.00580488
eigenvalues EBANDS = -496.60934089
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.93405660 eV
energy without entropy = -131.93986149 energy(sigma->0) = -131.93599157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.6635418E-05 (-0.7566034E-07)
number of electron 50.9999998 magnetization 0.9999947
augmentation part 0.5210253 magnetization 0.0448266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1037.91146443
-Hartree energ DENC = -2155.22587330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.03669689
PAW double counting = 3896.09637856 -3865.64196114
entropy T*S EENTRO = 0.00580488
eigenvalues EBANDS = -496.60870979
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.93406324 eV
energy without entropy = -131.93986812 energy(sigma->0) = -131.93599820
--------------------------------------------------------------------------------------------------------
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 -56.7694 2 -56.9193 3 -57.2234 4 -56.9119 5 -56.8301
6 -56.8385 7 -91.7353 8 -91.6518 9 -40.7669 10 -40.7550
11 -38.9073 12 -40.6782 13 -40.6330 14 -40.6427 15 -41.2116
16 -39.8874 17 -41.0471 18 -40.6799 19 -40.6831 20 -40.6735
21 -40.5864 22 -40.5817 23 -40.5702 24 -40.5918 25 -40.5953
26 -40.5895 27 -39.8306
E-fermi : -4.1623 XC(G=0): -2.8535 alpha+bet : -1.6057
spin component 1
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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
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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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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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spin component 2
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
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29 0.5660 -0.00000
30 0.8173 -0.00000
31 0.8691 -0.00000
32 1.4809 0.00000
33 1.6514 0.00000
34 1.7227 0.00000
35 1.8428 0.00000
36 1.9518 0.00000
37 2.2111 0.00000
38 2.2831 0.00000
39 2.3887 0.00000
40 2.5341 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.6633 1.00000
2 -16.1607 1.00000
3 -15.5772 1.00000
4 -15.5053 1.00000
5 -15.3267 1.00000
6 -14.6333 1.00000
7 -10.5832 1.00000
8 -10.0315 1.00000
9 -9.2446 1.00000
10 -9.1372 1.00000
11 -8.9997 1.00000
12 -8.7488 1.00000
13 -8.6170 1.00000
14 -8.4986 1.00000
15 -8.3928 1.00000
16 -8.2758 1.00000
17 -8.2097 1.00000
18 -8.0884 1.00000
19 -7.2869 1.00000
20 -6.9911 1.00000
21 -6.4136 1.00000
22 -6.2656 1.00000
23 -6.0732 1.00000
24 -5.8717 1.00000
25 -5.6480 1.00000
26 -2.2592 -0.00000
27 -0.5411 -0.00000
28 0.7767 -0.00000
29 0.8137 -0.00000
30 0.8711 -0.00000
31 0.9940 -0.00000
32 1.0517 -0.00000
33 1.1894 0.00000
34 1.2621 0.00000
35 1.4840 0.00000
36 2.2140 0.00000
37 2.3547 0.00000
38 2.5297 0.00000
39 2.6205 0.00000
40 2.6784 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
10.129 13.468 -0.002 0.002 -0.002 0.007 -0.006 0.008
13.468 17.907 -0.003 0.003 -0.003 0.010 -0.008 0.010
-0.002 -0.003 -4.272 -0.003 -0.001 8.360 0.005 0.002
0.002 0.003 -0.003 -4.273 0.001 0.005 8.362 -0.002
-0.002 -0.003 -0.001 0.001 -4.268 0.002 -0.002 8.353
0.007 0.010 8.360 0.005 0.002 -18.495 -0.010 -0.004
-0.006 -0.008 0.005 8.362 -0.002 -0.010 -18.498 0.004
0.008 0.010 0.002 -0.002 8.353 -0.004 0.004 -18.481
pseudopotential strength for first ion, spin component: 2
10.128 13.467 -0.003 0.002 -0.002 0.008 -0.007 0.007
13.467 17.905 -0.003 0.003 -0.003 0.011 -0.009 0.010
-0.003 -0.003 -4.271 -0.003 -0.001 8.359 0.006 0.002
0.002 0.003 -0.003 -4.272 0.001 0.006 8.362 -0.002
-0.002 -0.003 -0.001 0.001 -4.268 0.002 -0.002 8.353
0.008 0.011 8.359 0.006 0.002 -18.494 -0.012 -0.005
-0.007 -0.009 0.006 8.362 -0.002 -0.012 -18.499 0.004
0.007 0.010 0.002 -0.002 8.353 -0.005 0.004 -18.483
total augmentation occupancy for first ion, spin component: 1
7.043 -2.953 -0.172 0.143 -0.165 -0.026 0.022 -0.025
-2.953 1.266 0.132 -0.110 0.127 0.015 -0.012 0.014
-0.172 0.132 1.568 0.003 -0.001 0.129 0.007 0.003
0.143 -0.110 0.003 1.569 -0.000 0.007 0.132 -0.002
-0.165 0.127 -0.001 -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
-0.025 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 0.001 0.002 -0.001 -0.000 0.000 -0.000 0.000
0.000 0.002 0.006 -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 824.73330 307.85015 -94.67408 -93.37764 51.62425 68.64992
Hartree 1176.15271 669.09432 309.98007 -80.67373 39.60331 58.70790
E(xc) -173.07789 -172.53574 -172.75886 0.08616 -0.01644 0.02437
Local -2451.31443 -1414.43650 -652.53290 172.84170 -94.79164 -125.82291
n-local 1.04348 0.16660 0.27157 0.10883 0.39388 -0.04297
augment -10.82492 -10.81788 -10.84088 -0.00602 0.01670 0.00265
Kinetic 619.91125 606.03635 609.76923 -1.71914 2.62877 -1.68058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8732139 -5.1394030 -1.2825713 -2.7398332 -0.5411714 -0.1616135
in kB -6.2055756 -8.2342349 -2.0549067 -4.3896986 -0.8670525 -0.2589335
external PRESSURE = -5.4982391 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
-----------------------------------------------------------------------------------------------
0.309E+02 0.593E+02 -.538E+02 -.285E+02 -.568E+02 0.517E+02 -.245E+01 -.252E+01 0.212E+01 0.650E-04 0.387E-04 0.701E-04
0.814E+02 0.902E+01 0.169E+02 -.784E+02 -.832E+01 -.165E+02 -.304E+01 -.656E+00 -.352E+00 -.278E-03 -.116E-03 0.776E-04
0.142E+02 -.955E+02 -.427E+02 -.138E+02 0.914E+02 0.409E+02 -.552E+00 0.294E+01 0.182E+01 0.970E-04 0.465E-04 0.913E-04
-.635E+01 -.227E+02 0.105E+03 0.517E+01 0.225E+02 -.102E+03 0.118E+01 0.219E+00 -.299E+01 0.207E-04 0.454E-04 0.130E-03
-.643E+02 -.442E+02 -.502E+02 0.629E+02 0.417E+02 0.497E+02 0.142E+01 0.249E+01 0.467E+00 0.631E-04 0.120E-03 -.563E-04
-.504E+02 0.659E+02 0.497E+02 0.492E+02 -.645E+02 -.472E+02 0.116E+01 -.138E+01 -.244E+01 0.950E-04 -.187E-03 0.276E-04
0.344E+02 -.164E+02 0.936E+01 -.346E+02 0.169E+02 -.958E+01 0.422E+00 -.558E+00 0.222E+00 0.329E-03 0.206E-03 0.326E-03
-.374E+02 0.585E+02 -.665E+02 0.382E+02 -.588E+02 0.667E+02 -.735E+00 0.319E+00 -.208E+00 0.298E-04 -.859E-04 0.131E-03
0.262E+02 0.620E+01 -.673E+02 -.280E+02 -.563E+01 0.721E+02 0.183E+01 -.582E+00 -.486E+01 0.302E-04 0.433E-05 -.547E-04
0.285E+02 0.640E+02 0.747E+01 -.304E+02 -.685E+02 -.907E+01 0.196E+01 0.457E+01 0.161E+01 0.548E-04 0.340E-04 0.363E-04
-.120E+02 0.297E+02 -.389E+02 0.126E+02 -.315E+02 0.412E+02 -.590E+00 0.177E+01 -.226E+01 0.218E-05 -.472E-04 -.175E-04
0.227E+02 0.535E+02 0.295E+02 -.234E+02 -.583E+02 -.318E+02 0.789E+00 0.475E+01 0.232E+01 -.967E-04 -.242E-03 -.117E-03
0.380E+02 -.390E+02 0.369E+02 -.405E+02 0.427E+02 -.399E+02 0.242E+01 -.371E+01 0.305E+01 -.169E-03 0.154E-03 -.149E-03
0.372E+02 0.216E+01 -.485E+02 -.397E+02 -.224E+01 0.532E+02 0.252E+01 0.697E-01 -.474E+01 -.168E-03 -.133E-04 0.242E-03
0.626E+01 -.619E+02 0.214E+02 -.632E+01 0.682E+02 -.249E+02 0.114E+00 -.523E+01 0.307E+01 0.615E-04 -.761E-04 0.889E-04
-.262E+01 -.540E+01 -.357E+01 0.417E+01 0.784E+01 0.367E+01 0.856E+00 0.133E+01 0.342E-01 -.197E-04 0.686E-04 0.406E-04
0.122E+02 -.213E+02 -.628E+02 -.129E+02 0.218E+02 0.690E+02 0.680E+00 -.366E+00 -.572E+01 0.345E-04 0.202E-04 -.725E-04
0.246E+02 -.427E+02 0.501E+02 -.271E+02 0.463E+02 -.531E+02 0.257E+01 -.361E+01 0.300E+01 -.404E-04 0.624E-04 -.381E-04
0.383E+01 0.463E+02 0.487E+02 -.409E+01 -.509E+02 -.513E+02 0.248E+00 0.468E+01 0.261E+01 -.135E-04 -.626E-04 -.283E-04
-.532E+02 -.240E+02 0.230E+02 0.584E+02 0.255E+02 -.228E+02 -.516E+01 -.149E+01 -.163E+00 0.242E-04 0.256E-04 0.374E-04
-.103E+02 -.466E+02 0.330E+02 0.951E+01 0.502E+02 -.370E+02 0.837E+00 -.352E+01 0.397E+01 0.283E-04 0.650E-05 0.764E-04
-.603E+02 -.148E+01 -.151E+02 0.656E+02 0.782E+00 0.156E+02 -.530E+01 0.697E+00 -.427E+00 -.397E-04 0.176E-04 -.363E-04
0.307E+01 -.314E+02 -.593E+02 -.475E+01 0.338E+02 0.638E+02 0.168E+01 -.234E+01 -.455E+01 0.107E-04 0.246E-04 -.934E-04
-.604E+02 0.194E+02 0.581E+01 0.657E+02 -.200E+02 -.546E+01 -.532E+01 0.630E+00 -.352E+00 0.169E-04 -.484E-05 -.625E-06
-.493E+01 -.131E+02 0.589E+02 0.395E+01 0.160E+02 -.634E+02 0.984E+00 -.285E+01 0.445E+01 0.405E-04 -.472E-04 -.119E-05
0.122E+02 0.609E+02 0.176E+02 -.143E+02 -.658E+02 -.183E+02 0.212E+01 0.488E+01 0.717E+00 -.508E-05 -.591E-04 0.112E-04
-.130E+02 -.841E+01 -.472E+01 0.114E+02 0.594E+01 0.465E+01 -.863E+00 -.133E+01 -.602E-01 -.816E-04 -.125E-04 0.480E-04
-----------------------------------------------------------------------------------------------
0.240E+00 0.784E+00 -.317E+00 0.817E-13 0.746E-13 -.426E-13 -.233E+00 -.786E+00 0.319E+00 0.915E-04 -.791E-04 0.770E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.46254 3.35985 5.47288 -0.022376 0.018209 -0.014295
1.84574 4.37279 4.22221 -0.023204 0.039467 0.017749
3.90218 6.36789 5.29349 -0.175178 -1.156661 -0.002865
4.46425 4.84573 2.70272 -0.008938 -0.000351 0.004558
7.21295 4.80559 5.89052 -0.015089 -0.029448 0.009966
7.02132 2.33938 4.02909 0.002609 -0.002062 -0.000222
3.69443 4.73479 4.42302 0.150509 -0.041563 0.006518
6.33817 3.16587 5.57952 0.011088 0.006478 -0.010165
4.07655 3.49313 6.49996 0.000652 -0.004112 0.006512
4.05271 2.39368 5.12541 0.000401 0.002113 0.004270
6.64204 2.25953 6.73948 0.001333 -0.003372 0.006005
1.69240 3.39235 3.74340 0.017660 -0.002771 -0.004024
1.35787 5.13582 3.59649 -0.006704 -0.001500 0.010292
1.33455 4.35784 5.19687 -0.001498 -0.006411 -0.006049
3.88298 7.28742 4.75887 0.059183 1.016938 -0.443020
6.35994 7.97492 5.45240 2.415345 3.778458 0.135507
3.77609 6.44085 6.36579 0.054997 0.161981 0.428922
3.92973 5.59023 2.09206 0.001970 0.002480 -0.004604
4.40943 3.88123 2.17469 -0.009930 0.001336 -0.001873
5.52168 5.14729 2.74388 -0.002343 -0.004129 -0.000539
7.03672 5.51899 5.07115 0.006952 0.010826 -0.006097
8.29996 4.65411 5.97668 0.007720 0.001896 0.000290
6.86467 5.27651 6.82194 -0.001732 0.007224 0.001973
8.11234 2.21342 4.10838 -0.003017 0.001136 -0.003480
6.81627 2.92841 3.12251 0.006269 0.002107 0.002831
6.58070 1.34038 3.88778 -0.004884 -0.003794 -0.002125
7.03806 9.02455 5.48987 -2.461797 -3.794475 -0.136034
-----------------------------------------------------------------------------------
total drift: 0.007502 -0.002368 0.003494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -131.9340632402 eV
energy without entropy= -131.9398681244 energy(sigma->0) = -131.93599820
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.696 1.396 0.013 2.105
4 0.671 1.497 0.017 2.185
5 0.671 1.497 0.017 2.185
6 0.671 1.497 0.017 2.185
7 0.686 0.996 0.183 1.866
8 0.692 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 0.152
12 0.162 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 0.168 0.003 0.000 0.171
16 0.104 0.000 0.000 0.105
17 0.165 0.002 0.000 0.167
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 0.106 0.000 0.000 0.106
--------------------------------------------------
tot 8.39 10.88 0.44 19.71
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 0.020 0.346 -0.002 0.365
4 0.001 0.002 -0.000 0.003
5 0.000 0.002 0.000 0.002
6 0.000 0.000 -0.000 0.000
7 -0.003 -0.011 0.015 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 -0.004 0.000 0.000 -0.003
16 -0.001 0.000 0.000 -0.001
17 -0.004 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 0.003 -0.000 -0.000 0.003
--------------------------------------------------
tot 0.02 0.36 0.01 0.39
total amount of memory used by VASP MPI-rank0 120648. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1998. 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): 156.406
User time (sec): 144.005
System time (sec): 12.401
Elapsed time (sec): 157.169
Maximum memory used (kb): 717500.
Average memory used (kb): N/A
Minor page faults: 148336
Major page faults: 6
Voluntary context switches: 7807