iterations/neb0_image02_iter146_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.30 03:17:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.465 0.247 0.487- 6 1.64 5 1.64
2 0.531 0.482 0.372- 6 1.64 8 1.65
3 0.323 0.366 0.684- 5 1.64 7 1.65
4 0.271 0.622 0.601- 18 0.96 7 1.66
5 0.329 0.241 0.578- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.588 0.340 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.723- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.546 0.646 0.367- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.113 0.656- 5 1.49
10 0.211 0.244 0.486- 5 1.50
11 0.653 0.265 0.320- 6 1.48
12 0.684 0.369 0.540- 6 1.49
13 0.108 0.492 0.741- 7 1.49
14 0.324 0.557 0.845- 7 1.48
15 0.413 0.703 0.331- 8 1.49
16 0.649 0.686 0.266- 8 1.49
17 0.586 0.701 0.501- 8 1.50
18 0.341 0.689 0.603- 4 0.96
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 .
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)
0.465482190 0.246617750 0.486863750
0.530552490 0.481992370 0.371885220
0.322755090 0.365956670 0.683947520
0.271363050 0.622346790 0.600997090
0.328760590 0.240573300 0.578004230
0.588110650 0.339706240 0.430177270
0.254171570 0.510705470 0.722838060
0.546041190 0.645972750 0.367131010
0.333695490 0.113283730 0.655771260
0.210742450 0.244435350 0.485840370
0.653381750 0.265442000 0.319728820
0.683951910 0.368979620 0.540113120
0.107774750 0.492377740 0.741405950
0.324377420 0.556563220 0.844934030
0.413119080 0.702643530 0.330913230
0.648832190 0.685606950 0.266375970
0.586157800 0.700635210 0.501200620
0.340816430 0.688679250 0.602930600
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
----------------------------------------------------------------------------------------
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= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 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 = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
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)
0.46548219 0.24661775 0.48686375
0.53055249 0.48199237 0.37188522
0.32275509 0.36595667 0.68394752
0.27136305 0.62234679 0.60099709
0.32876059 0.24057330 0.57800423
0.58811065 0.33970624 0.43017727
0.25417157 0.51070547 0.72283806
0.54604119 0.64597275 0.36713101
0.33369549 0.11328373 0.65577126
0.21074245 0.24443535 0.48584037
0.65338175 0.26544200 0.31972882
0.68395191 0.36897962 0.54011312
0.10777475 0.49237774 0.74140595
0.32437742 0.55656322 0.84493403
0.41311908 0.70264353 0.33091323
0.64883219 0.68560695 0.26637597
0.58615780 0.70063521 0.50120062
0.34081643 0.68867925 0.60293060
position of ions in cartesian coordinates (Angst):
4.65482190 2.46617750 4.86863750
5.30552490 4.81992370 3.71885220
3.22755090 3.65956670 6.83947520
2.71363050 6.22346790 6.00997090
3.28760590 2.40573300 5.78004230
5.88110650 3.39706240 4.30177270
2.54171570 5.10705470 7.22838060
5.46041190 6.45972750 3.67131010
3.33695490 1.13283730 6.55771260
2.10742450 2.44435350 4.85840370
6.53381750 2.65442000 3.19728820
6.83951910 3.68979620 5.40113120
1.07774750 4.92377740 7.41405950
3.24377420 5.56563220 8.44934030
4.13119080 7.02643530 3.30913230
6.48832190 6.85606950 2.66375970
5.86157800 7.00635210 5.01200620
3.40816430 6.88679250 6.02930600
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. 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 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4061 (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 : 632
total energy-change (2. order) : 0.3637096E+03 (-0.1432742E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2663.67021577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82297374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00058597
eigenvalues EBANDS = -273.88892267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.70957542 eV
energy without entropy = 363.70898945 energy(sigma->0) = 363.70938010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3608951E+03 (-0.3476575E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2663.67021577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82297374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00813673
eigenvalues EBANDS = -634.79155240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.81449645 eV
energy without entropy = 2.80635972 energy(sigma->0) = 2.81178421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9841249E+02 (-0.9807672E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2663.67021577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82297374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01957954
eigenvalues EBANDS = -733.21548832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59799666 eV
energy without entropy = -95.61757620 energy(sigma->0) = -95.60452318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4602301E+01 (-0.4590791E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2663.67021577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82297374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02502654
eigenvalues EBANDS = -737.82323666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20029800 eV
energy without entropy = -100.22532454 energy(sigma->0) = -100.20864018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9017647E-01 (-0.9014330E-01)
number of electron 50.0000021 magnetization
augmentation part 2.6733766 magnetization
Broyden mixing:
rms(total) = 0.22168E+01 rms(broyden)= 0.22158E+01
rms(prec ) = 0.27287E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2663.67021577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82297374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02458420
eigenvalues EBANDS = -737.91297079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29047447 eV
energy without entropy = -100.31505868 energy(sigma->0) = -100.29866921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8626569E+01 (-0.3105839E+01)
number of electron 50.0000018 magnetization
augmentation part 2.1098642 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2766.73681769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58731917
PAW double counting = 3095.66140789 -3034.07357470
entropy T*S EENTRO = 0.02153920
eigenvalues EBANDS = -631.47926716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66390595 eV
energy without entropy = -91.68544515 energy(sigma->0) = -91.67108568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8078052E+00 (-0.1850718E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0219611 magnetization
Broyden mixing:
rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00
rms(prec ) = 0.59071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
1.1469 1.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2792.86245218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66861079
PAW double counting = 4707.52241242 -4646.04352445
entropy T*S EENTRO = 0.01986688
eigenvalues EBANDS = -606.51650156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85610075 eV
energy without entropy = -90.87596763 energy(sigma->0) = -90.86272304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3814559E+00 (-0.5564654E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0458799 magnetization
Broyden mixing:
rms(total) = 0.16916E+00 rms(broyden)= 0.16914E+00
rms(prec ) = 0.23074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.2009 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2807.66576123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89258540
PAW double counting = 5407.37152521 -5345.89256998
entropy T*S EENTRO = 0.01862795
eigenvalues EBANDS = -592.55453954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47464483 eV
energy without entropy = -90.49327278 energy(sigma->0) = -90.48085415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8799481E-01 (-0.1376711E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0489850 magnetization
Broyden mixing:
rms(total) = 0.43117E-01 rms(broyden)= 0.43094E-01
rms(prec ) = 0.86155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.3852 1.1054 1.1054 1.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2823.84350876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93376695
PAW double counting = 5714.84013962 -5653.41867437
entropy T*S EENTRO = 0.01814446
eigenvalues EBANDS = -577.27200526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38665002 eV
energy without entropy = -90.40479448 energy(sigma->0) = -90.39269818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5927057E-02 (-0.5063249E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0378079 magnetization
Broyden mixing:
rms(total) = 0.33079E-01 rms(broyden)= 0.33065E-01
rms(prec ) = 0.55206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.2635 2.2635 0.9164 1.1192 1.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2832.85511977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31268949
PAW double counting = 5750.55476377 -5689.14818184
entropy T*S EENTRO = 0.01774046
eigenvalues EBANDS = -568.61810243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38072297 eV
energy without entropy = -90.39846342 energy(sigma->0) = -90.38663645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3525592E-02 (-0.7738077E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0404253 magnetization
Broyden mixing:
rms(total) = 0.13862E-01 rms(broyden)= 0.13861E-01
rms(prec ) = 0.32867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.6771 1.8866 1.0331 1.2001 1.2444 1.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2833.52515792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24634826
PAW double counting = 5695.96553219 -5634.52499045
entropy T*S EENTRO = 0.01769675
eigenvalues EBANDS = -567.91916474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38424856 eV
energy without entropy = -90.40194531 energy(sigma->0) = -90.39014748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3366392E-02 (-0.8009232E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0449769 magnetization
Broyden mixing:
rms(total) = 0.14012E-01 rms(broyden)= 0.14000E-01
rms(prec ) = 0.24384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.6286 2.6286 0.9593 1.1353 1.1353 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2836.04443334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32127376
PAW double counting = 5695.55902062 -5634.10483406
entropy T*S EENTRO = 0.01754362
eigenvalues EBANDS = -565.49167289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38761495 eV
energy without entropy = -90.40515857 energy(sigma->0) = -90.39346282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.2461659E-02 (-0.1980172E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0433967 magnetization
Broyden mixing:
rms(total) = 0.83148E-02 rms(broyden)= 0.83130E-02
rms(prec ) = 0.15562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
3.2772 2.5472 2.0548 0.9303 1.0898 1.0898 1.0718 1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2836.91583788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30732453
PAW double counting = 5676.35771232 -5614.90129433
entropy T*S EENTRO = 0.01749805
eigenvalues EBANDS = -564.61096665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39007661 eV
energy without entropy = -90.40757466 energy(sigma->0) = -90.39590929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3169427E-02 (-0.1492561E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0418240 magnetization
Broyden mixing:
rms(total) = 0.68150E-02 rms(broyden)= 0.68118E-02
rms(prec ) = 0.10269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
4.3105 2.4142 2.4142 1.1373 1.1373 1.0657 0.8907 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.45004288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34754487
PAW double counting = 5687.79379150 -5626.33836054
entropy T*S EENTRO = 0.01738825
eigenvalues EBANDS = -563.11905459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39324604 eV
energy without entropy = -90.41063429 energy(sigma->0) = -90.39904212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2043988E-02 (-0.3758689E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0407991 magnetization
Broyden mixing:
rms(total) = 0.53760E-02 rms(broyden)= 0.53749E-02
rms(prec ) = 0.76909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7656
5.0755 2.6727 2.3647 1.0581 1.0581 1.3922 1.0676 1.0676 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.99556653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36242370
PAW double counting = 5692.46708034 -5631.01423954
entropy T*S EENTRO = 0.01736211
eigenvalues EBANDS = -562.58783745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39529002 eV
energy without entropy = -90.41265214 energy(sigma->0) = -90.40107739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1475607E-02 (-0.9901762E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0430746 magnetization
Broyden mixing:
rms(total) = 0.37047E-02 rms(broyden)= 0.36992E-02
rms(prec ) = 0.51641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
5.9201 2.9189 2.6194 1.7796 1.0173 1.0173 1.1345 1.1345 1.1063 0.9472
0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.88709774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34479013
PAW double counting = 5685.58975444 -5624.13172273
entropy T*S EENTRO = 0.01738133
eigenvalues EBANDS = -562.68535840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39676563 eV
energy without entropy = -90.41414696 energy(sigma->0) = -90.40255941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8391397E-03 (-0.1556823E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0429843 magnetization
Broyden mixing:
rms(total) = 0.28377E-02 rms(broyden)= 0.28374E-02
rms(prec ) = 0.35401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
6.3747 3.0313 2.4680 2.1170 1.0226 1.0226 1.1477 1.1477 1.0361 0.9162
0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.97036349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34540415
PAW double counting = 5687.91021805 -5626.45308829
entropy T*S EENTRO = 0.01738203
eigenvalues EBANDS = -562.60264458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39760477 eV
energy without entropy = -90.41498680 energy(sigma->0) = -90.40339878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2476646E-03 (-0.7659702E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0427854 magnetization
Broyden mixing:
rms(total) = 0.12726E-02 rms(broyden)= 0.12717E-02
rms(prec ) = 0.16750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
6.8051 3.2382 2.4433 2.4433 1.6883 1.0529 1.0529 1.1964 1.1964 1.0519
1.0519 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.92040849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34188991
PAW double counting = 5688.04723702 -5626.58969128
entropy T*S EENTRO = 0.01736998
eigenvalues EBANDS = -562.64973692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39785243 eV
energy without entropy = -90.41522242 energy(sigma->0) = -90.40364243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2015485E-03 (-0.5768588E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0422157 magnetization
Broyden mixing:
rms(total) = 0.77521E-03 rms(broyden)= 0.77406E-03
rms(prec ) = 0.99443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9380
7.2682 4.0620 2.6536 2.2878 1.6380 1.0416 1.0416 1.1584 1.1584 1.0999
1.0999 0.9389 0.8785 0.8049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.95267764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34449717
PAW double counting = 5690.55765694 -5629.10087500
entropy T*S EENTRO = 0.01735067
eigenvalues EBANDS = -562.61949347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39805398 eV
energy without entropy = -90.41540465 energy(sigma->0) = -90.40383754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2068363E-04 (-0.7007594E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0422360 magnetization
Broyden mixing:
rms(total) = 0.72247E-03 rms(broyden)= 0.72233E-03
rms(prec ) = 0.88037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8788
7.4442 4.0234 2.6290 2.1831 1.7575 1.0879 1.0879 1.1202 1.1202 1.1132
1.1132 0.9511 0.8940 0.8282 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.94673665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34399823
PAW double counting = 5690.31202554 -5628.85520920
entropy T*S EENTRO = 0.01735991
eigenvalues EBANDS = -562.62499983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39807467 eV
energy without entropy = -90.41543457 energy(sigma->0) = -90.40386130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2043425E-04 (-0.6529313E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0422786 magnetization
Broyden mixing:
rms(total) = 0.68368E-03 rms(broyden)= 0.68356E-03
rms(prec ) = 0.86183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
7.5754 4.2616 2.5128 2.5128 2.1862 1.4232 1.0627 1.0627 0.9968 0.9968
1.0827 1.0827 0.9985 0.9985 0.8681 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.94931177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34440243
PAW double counting = 5689.86649520 -5628.40982993
entropy T*S EENTRO = 0.01736810
eigenvalues EBANDS = -562.62270647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39809510 eV
energy without entropy = -90.41546320 energy(sigma->0) = -90.40388447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3071573E-04 (-0.5138266E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0422930 magnetization
Broyden mixing:
rms(total) = 0.33262E-03 rms(broyden)= 0.33255E-03
rms(prec ) = 0.42422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
7.7994 4.6772 2.8811 2.6449 2.1448 1.7487 1.0532 1.0532 1.0552 1.0552
1.1207 1.1207 0.9688 0.9688 0.8808 0.8808 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.93411679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34376696
PAW double counting = 5688.90952058 -5627.45275029
entropy T*S EENTRO = 0.01736860
eigenvalues EBANDS = -562.63740222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39812582 eV
energy without entropy = -90.41549442 energy(sigma->0) = -90.40391535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4719553E-05 (-0.8705010E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0422930 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.72033615
-Hartree energ DENC = -2838.92063235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34297847
PAW double counting = 5688.69801690 -5627.24096574
entropy T*S EENTRO = 0.01736379
eigenvalues EBANDS = -562.65037895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39813054 eV
energy without entropy = -90.41549432 energy(sigma->0) = -90.40391846
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6724 2 -79.6663 3 -79.6575 4 -79.6145 5 -93.1239
6 -93.0853 7 -93.0177 8 -92.8052 9 -39.6378 10 -39.5953
11 -39.6474 12 -39.6223 13 -39.6483 14 -39.6766 15 -39.7025
16 -39.7552 17 -39.7986 18 -44.0832
E-fermi : -5.7749 XC(G=0): -2.6630 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1943 2.00000
2 -23.9891 2.00000
3 -23.6555 2.00000
4 -23.3340 2.00000
5 -14.0602 2.00000
6 -13.3924 2.00000
7 -12.6287 2.00000
8 -11.5956 2.00000
9 -10.5412 2.00000
10 -9.7641 2.00000
11 -9.4364 2.00000
12 -9.3110 2.00000
13 -8.9757 2.00000
14 -8.5864 2.00000
15 -8.4761 2.00000
16 -8.1762 2.00000
17 -7.8891 2.00000
18 -7.6243 2.00000
19 -7.1030 2.00000
20 -6.8405 2.00000
21 -6.6923 2.00000
22 -6.5240 2.00000
23 -6.4283 2.00004
24 -6.1606 2.02002
25 -5.9342 1.97821
26 -0.0223 0.00000
27 0.0809 0.00000
28 0.5477 0.00000
29 0.6107 0.00000
30 0.7043 0.00000
31 1.1222 0.00000
32 1.4035 0.00000
33 1.5272 0.00000
34 1.5580 0.00000
35 1.7175 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1949 2.00000
2 -23.9896 2.00000
3 -23.6559 2.00000
4 -23.3346 2.00000
5 -14.0604 2.00000
6 -13.3928 2.00000
7 -12.6292 2.00000
8 -11.5959 2.00000
9 -10.5406 2.00000
10 -9.7641 2.00000
11 -9.4391 2.00000
12 -9.3113 2.00000
13 -8.9754 2.00000
14 -8.5869 2.00000
15 -8.4760 2.00000
16 -8.1760 2.00000
17 -7.8899 2.00000
18 -7.6248 2.00000
19 -7.1060 2.00000
20 -6.8416 2.00000
21 -6.6933 2.00000
22 -6.5244 2.00000
23 -6.4307 2.00004
24 -6.1548 2.02183
25 -5.9398 1.99216
26 0.0647 0.00000
27 0.1204 0.00000
28 0.5338 0.00000
29 0.6542 0.00000
30 0.7468 0.00000
31 0.8954 0.00000
32 1.2754 0.00000
33 1.4436 0.00000
34 1.6632 0.00000
35 1.7252 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1949 2.00000
2 -23.9896 2.00000
3 -23.6560 2.00000
4 -23.3345 2.00000
5 -14.0599 2.00000
6 -13.3925 2.00000
7 -12.6307 2.00000
8 -11.5962 2.00000
9 -10.5383 2.00000
10 -9.7642 2.00000
11 -9.4372 2.00000
12 -9.3142 2.00000
13 -8.9756 2.00000
14 -8.5861 2.00000
15 -8.4783 2.00000
16 -8.1781 2.00000
17 -7.8916 2.00000
18 -7.6233 2.00000
19 -7.1031 2.00000
20 -6.8407 2.00000
21 -6.6918 2.00000
22 -6.5294 2.00000
23 -6.4266 2.00004
24 -6.1610 2.01990
25 -5.9298 1.96631
26 0.0009 0.00000
27 0.1054 0.00000
28 0.5075 0.00000
29 0.6225 0.00000
30 0.9138 0.00000
31 1.0027 0.00000
32 1.0691 0.00000
33 1.4896 0.00000
34 1.6020 0.00000
35 1.6493 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1948 2.00000
2 -23.9897 2.00000
3 -23.6559 2.00000
4 -23.3345 2.00000
5 -14.0606 2.00000
6 -13.3925 2.00000
7 -12.6292 2.00000
8 -11.5962 2.00000
9 -10.5410 2.00000
10 -9.7647 2.00000
11 -9.4374 2.00000
12 -9.3119 2.00000
13 -8.9754 2.00000
14 -8.5861 2.00000
15 -8.4766 2.00000
16 -8.1771 2.00000
17 -7.8900 2.00000
18 -7.6251 2.00000
19 -7.1050 2.00000
20 -6.8387 2.00000
21 -6.6929 2.00000
22 -6.5246 2.00000
23 -6.4304 2.00004
24 -6.1613 2.01980
25 -5.9353 1.98092
26 0.0518 0.00000
27 0.1282 0.00000
28 0.5036 0.00000
29 0.6351 0.00000
30 0.7292 0.00000
31 1.0226 0.00000
32 1.2039 0.00000
33 1.4569 0.00000
34 1.6169 0.00000
35 1.6498 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1948 2.00000
2 -23.9896 2.00000
3 -23.6560 2.00000
4 -23.3344 2.00000
5 -14.0600 2.00000
6 -13.3925 2.00000
7 -12.6308 2.00000
8 -11.5960 2.00000
9 -10.5375 2.00000
10 -9.7638 2.00000
11 -9.4394 2.00000
12 -9.3139 2.00000
13 -8.9748 2.00000
14 -8.5861 2.00000
15 -8.4779 2.00000
16 -8.1775 2.00000
17 -7.8919 2.00000
18 -7.6229 2.00000
19 -7.1052 2.00000
20 -6.8412 2.00000
21 -6.6916 2.00000
22 -6.5292 2.00000
23 -6.4283 2.00004
24 -6.1544 2.02196
25 -5.9345 1.97909
26 0.0719 0.00000
27 0.1256 0.00000
28 0.5622 0.00000
29 0.6750 0.00000
30 0.8108 0.00000
31 1.0052 0.00000
32 1.1709 0.00000
33 1.3003 0.00000
34 1.4915 0.00000
35 1.6367 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1948 2.00000
2 -23.9896 2.00000
3 -23.6559 2.00000
4 -23.3346 2.00000
5 -14.0600 2.00000
6 -13.3923 2.00000
7 -12.6309 2.00000
8 -11.5963 2.00000
9 -10.5378 2.00000
10 -9.7645 2.00000
11 -9.4376 2.00000
12 -9.3146 2.00000
13 -8.9747 2.00000
14 -8.5854 2.00000
15 -8.4784 2.00000
16 -8.1784 2.00000
17 -7.8920 2.00000
18 -7.6231 2.00000
19 -7.1042 2.00000
20 -6.8384 2.00000
21 -6.6912 2.00000
22 -6.5295 2.00000
23 -6.4283 2.00004
24 -6.1612 2.01984
25 -5.9298 1.96639
26 0.0458 0.00000
27 0.1476 0.00000
28 0.5232 0.00000
29 0.6619 0.00000
30 0.8168 0.00000
31 1.0234 0.00000
32 1.1506 0.00000
33 1.3212 0.00000
34 1.5142 0.00000
35 1.6575 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1948 2.00000
2 -23.9895 2.00000
3 -23.6559 2.00000
4 -23.3346 2.00000
5 -14.0605 2.00000
6 -13.3926 2.00000
7 -12.6293 2.00000
8 -11.5960 2.00000
9 -10.5402 2.00000
10 -9.7644 2.00000
11 -9.4394 2.00000
12 -9.3115 2.00000
13 -8.9746 2.00000
14 -8.5859 2.00000
15 -8.4759 2.00000
16 -8.1765 2.00000
17 -7.8903 2.00000
18 -7.6251 2.00000
19 -7.1072 2.00000
20 -6.8393 2.00000
21 -6.6929 2.00000
22 -6.5248 2.00000
23 -6.4320 2.00003
24 -6.1548 2.02183
25 -5.9397 1.99175
26 0.0808 0.00000
27 0.1908 0.00000
28 0.5783 0.00000
29 0.6455 0.00000
30 0.7905 0.00000
31 0.9709 0.00000
32 1.2244 0.00000
33 1.3154 0.00000
34 1.4486 0.00000
35 1.6504 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1944 2.00000
2 -23.9892 2.00000
3 -23.6555 2.00000
4 -23.3342 2.00000
5 -14.0599 2.00000
6 -13.3922 2.00000
7 -12.6307 2.00000
8 -11.5958 2.00000
9 -10.5368 2.00000
10 -9.7639 2.00000
11 -9.4394 2.00000
12 -9.3139 2.00000
13 -8.9736 2.00000
14 -8.5848 2.00000
15 -8.4774 2.00000
16 -8.1775 2.00000
17 -7.8919 2.00000
18 -7.6223 2.00000
19 -7.1058 2.00000
20 -6.8384 2.00000
21 -6.6905 2.00000
22 -6.5293 2.00000
23 -6.4293 2.00004
24 -6.1538 2.02215
25 -5.9339 1.97753
26 0.1151 0.00000
27 0.1618 0.00000
28 0.5475 0.00000
29 0.6458 0.00000
30 0.9081 0.00000
31 1.0971 0.00000
32 1.1540 0.00000
33 1.2970 0.00000
34 1.4138 0.00000
35 1.5912 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.677 -16.759 -0.042 -0.016 0.006 0.053 0.020 -0.008
-16.759 20.564 0.053 0.021 -0.008 -0.067 -0.026 0.010
-0.042 0.053 -10.248 0.020 -0.042 12.659 -0.026 0.056
-0.016 0.021 0.020 -10.255 0.066 -0.026 12.668 -0.088
0.006 -0.008 -0.042 0.066 -10.332 0.056 -0.088 12.771
0.053 -0.067 12.659 -0.026 0.056 -15.557 0.035 -0.075
0.020 -0.026 -0.026 12.668 -0.088 0.035 -15.568 0.119
-0.008 0.010 0.056 -0.088 12.771 -0.075 0.119 -15.707
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.146 0.055 -0.021 0.059 0.022 -0.008
0.574 0.139 0.136 0.052 -0.020 0.026 0.010 -0.004
0.146 0.136 2.277 -0.040 0.083 0.285 -0.027 0.057
0.055 0.052 -0.040 2.300 -0.131 -0.027 0.295 -0.091
-0.021 -0.020 0.083 -0.131 2.443 0.057 -0.091 0.399
0.059 0.026 0.285 -0.027 0.057 0.040 -0.008 0.016
0.022 0.010 -0.027 0.295 -0.091 -0.008 0.044 -0.025
-0.008 -0.004 0.057 -0.091 0.399 0.016 -0.025 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -32.99160 971.58593 -69.87608 -19.76471 -116.85548 -595.34129
Hartree 720.52479 1388.08978 730.33647 -46.27887 -70.71735 -431.13850
E(xc) -204.19260 -203.38200 -204.35328 0.16037 -0.11441 -0.28458
Local -1268.91102 -2909.22558 -1255.02432 78.16841 183.22852 1015.26245
n-local 16.91108 16.42339 15.68329 0.39523 -0.13323 -0.38114
augment 7.32886 6.25603 8.20144 -0.79212 0.21624 0.39964
Kinetic 750.63333 719.36466 764.31956 -11.83202 4.72534 11.58720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1640948 -3.3547385 -3.1798639 0.0562744 0.3496234 0.1037873
in kB -5.0694410 -5.3748860 -5.0947059 0.0901616 0.5601586 0.1662857
external PRESSURE = -5.1796776 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
-----------------------------------------------------------------------------------------------
-.419E+02 0.176E+03 0.527E+02 0.444E+02 -.193E+03 -.594E+02 -.250E+01 0.172E+02 0.668E+01 -.197E-03 -.204E-03 0.545E-03
-.224E+02 -.401E+02 0.129E+03 0.786E+01 0.355E+02 -.140E+03 0.147E+02 0.455E+01 0.107E+02 0.136E-02 0.540E-03 0.632E-03
0.160E+02 0.603E+02 -.153E+03 -.385E+01 -.636E+02 0.167E+03 -.122E+02 0.324E+01 -.136E+02 -.232E-03 -.409E-03 0.576E-04
0.104E+03 -.140E+03 0.476E+02 -.132E+03 0.134E+03 -.719E+02 0.269E+02 0.612E+01 0.245E+02 -.475E-03 0.473E-03 0.214E-03
0.105E+03 0.139E+03 -.467E+01 -.107E+03 -.142E+03 0.434E+01 0.263E+01 0.225E+01 0.241E+00 -.662E-03 -.370E-03 0.502E-03
-.160E+03 0.603E+02 0.310E+02 0.164E+03 -.608E+02 -.309E+02 -.404E+01 0.574E+00 -.149E+00 0.139E-02 -.158E-02 0.731E-03
0.888E+02 -.445E+02 -.140E+03 -.900E+02 0.462E+02 0.143E+03 0.135E+01 -.157E+01 -.326E+01 -.163E-03 0.486E-03 -.189E-03
-.436E+02 -.143E+03 0.472E+02 0.435E+02 0.146E+03 -.475E+02 0.149E-02 -.330E+01 0.312E+00 0.248E-03 0.238E-02 0.117E-04
0.713E+01 0.438E+02 -.244E+02 -.703E+01 -.464E+02 0.260E+02 -.109E+00 0.268E+01 -.164E+01 -.645E-04 -.440E-04 0.272E-04
0.441E+02 0.154E+02 0.270E+02 -.464E+02 -.153E+02 -.288E+02 0.244E+01 -.739E-01 0.193E+01 -.246E-04 -.503E-04 0.107E-03
-.315E+02 0.267E+02 0.353E+02 0.329E+02 -.283E+02 -.377E+02 -.142E+01 0.161E+01 0.240E+01 0.946E-04 -.116E-03 -.423E-05
-.441E+02 -.182E+00 -.280E+02 0.462E+02 0.785E+00 0.304E+02 -.204E+01 -.613E+00 -.233E+01 0.905E-04 -.486E-04 0.645E-04
0.485E+02 0.115E+00 -.188E+02 -.516E+02 -.504E+00 0.191E+02 0.315E+01 0.373E+00 -.400E+00 0.146E-05 0.119E-04 0.105E-04
-.105E+02 -.179E+02 -.460E+02 0.121E+02 0.190E+02 0.487E+02 -.153E+01 -.969E+00 -.264E+01 -.279E-04 0.438E-04 -.191E-06
0.256E+02 -.281E+02 0.225E+02 -.284E+02 0.293E+02 -.233E+02 0.282E+01 -.116E+01 0.760E+00 0.453E-04 0.123E-03 0.242E-04
-.288E+02 -.212E+02 0.290E+02 0.310E+02 0.220E+02 -.311E+02 -.213E+01 -.830E+00 0.210E+01 -.168E-04 0.104E-03 0.915E-05
-.222E+02 -.286E+02 -.244E+02 0.230E+02 0.296E+02 0.270E+02 -.842E+00 -.111E+01 -.266E+01 -.191E-04 0.993E-04 -.165E-05
-.551E+02 -.810E+02 -.489E+01 0.615E+02 0.873E+02 0.495E+01 -.611E+01 -.606E+01 0.443E-01 -.334E-03 -.210E-03 0.298E-04
-----------------------------------------------------------------------------------------------
-.210E+02 -.229E+02 -.229E+02 0.107E-12 -.711E-13 -.995E-13 0.210E+02 0.229E+02 0.229E+02 0.102E-02 0.123E-02 0.277E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65482 2.46618 4.86864 -0.000500 0.058118 0.012218
5.30552 4.81992 3.71885 0.071572 -0.005233 -0.010789
3.22755 3.65957 6.83948 -0.060234 0.001532 -0.054213
2.71363 6.22347 6.00997 -0.492831 -0.458697 0.108255
3.28761 2.40573 5.78004 -0.030005 -0.070748 -0.091866
5.88111 3.39706 4.30177 -0.039933 0.043850 0.014418
2.54172 5.10705 7.22838 0.132312 0.153618 -0.256876
5.46041 6.45973 3.67131 -0.106318 0.009424 0.009786
3.33695 1.13284 6.55771 -0.014161 0.096561 -0.034152
2.10742 2.44435 4.85840 0.088142 0.006594 0.105540
6.53382 2.65442 3.19729 -0.011123 -0.054484 -0.044621
6.83952 3.68980 5.40113 0.035270 -0.011606 0.077559
1.07775 4.92378 7.41406 0.036537 -0.016351 -0.018065
3.24377 5.56563 8.44934 0.001424 0.065079 0.141860
4.13119 7.02644 3.30913 0.034472 0.038180 -0.039588
6.48832 6.85607 2.66376 -0.011702 -0.009541 0.022578
5.86158 7.00635 5.01201 -0.004619 -0.071170 -0.042206
3.40816 6.88679 6.02931 0.371696 0.224875 0.100162
-----------------------------------------------------------------------------------
total drift: 0.002147 0.005884 0.005825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3981305362 eV
energy without entropy= -90.4154943217 energy(sigma->0) = -90.40391846
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.215
2 1.234 2.974 0.005 4.213
3 1.236 2.972 0.005 4.213
4 1.242 2.953 0.010 4.205
5 0.670 0.952 0.304 1.926
6 0.671 0.960 0.309 1.939
7 0.674 0.957 0.296 1.926
8 0.686 0.977 0.203 1.866
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.617
User time (sec): 159.717
System time (sec): 0.900
Elapsed time (sec): 160.708
Maximum memory used (kb): 888040.
Average memory used (kb): N/A
Minor page faults: 176910
Major page faults: 0
Voluntary context switches: 3356