iterations/neb0_image02_iter147_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 03:20:29
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 0.530 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 0.266 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 0.556 0.845- 7 1.48
15 0.414 0.703 0.330- 8 1.49
16 0.650 0.685 0.266- 8 1.49
17 0.586 0.701 0.501- 8 1.50
18 0.341 0.688 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)
0.465295550 0.247015260 0.487074720
0.530275680 0.482131190 0.371770320
0.322632290 0.365672600 0.684456300
0.271192640 0.622071460 0.601025460
0.328771180 0.240504360 0.578320080
0.587905100 0.339906860 0.430236130
0.253968760 0.510593160 0.723118970
0.546465110 0.646149010 0.366752670
0.333947580 0.113025260 0.655779540
0.210789180 0.244258380 0.486110890
0.653014290 0.265612770 0.319970660
0.684016330 0.369112800 0.539748830
0.107537170 0.492332160 0.741440450
0.323969980 0.556484800 0.845238780
0.413816140 0.703337360 0.330296380
0.649574830 0.685468030 0.266082930
0.586200450 0.700750670 0.500994580
0.340713830 0.688091840 0.602640410
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)
0.46529555 0.24701526 0.48707472
0.53027568 0.48213119 0.37177032
0.32263229 0.36567260 0.68445630
0.27119264 0.62207146 0.60102546
0.32877118 0.24050436 0.57832008
0.58790510 0.33990686 0.43023613
0.25396876 0.51059316 0.72311897
0.54646511 0.64614901 0.36675267
0.33394758 0.11302526 0.65577954
0.21078918 0.24425838 0.48611089
0.65301429 0.26561277 0.31997066
0.68401633 0.36911280 0.53974883
0.10753717 0.49233216 0.74144045
0.32396998 0.55648480 0.84523878
0.41381614 0.70333736 0.33029638
0.64957483 0.68546803 0.26608293
0.58620045 0.70075067 0.50099458
0.34071383 0.68809184 0.60264041
position of ions in cartesian coordinates (Angst):
4.65295550 2.47015260 4.87074720
5.30275680 4.82131190 3.71770320
3.22632290 3.65672600 6.84456300
2.71192640 6.22071460 6.01025460
3.28771180 2.40504360 5.78320080
5.87905100 3.39906860 4.30236130
2.53968760 5.10593160 7.23118970
5.46465110 6.46149010 3.66752670
3.33947580 1.13025260 6.55779540
2.10789180 2.44258380 4.86110890
6.53014290 2.65612770 3.19970660
6.84016330 3.69112800 5.39748830
1.07537170 4.92332160 7.41440450
3.23969980 5.56484800 8.45238780
4.13816140 7.03337360 3.30296380
6.49574830 6.85468030 2.66082930
5.86200450 7.00750670 5.00994580
3.40713830 6.88091840 6.02640410
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4068 (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) : 0.3637213E+03 (-0.1432774E+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 = 868.11077782
-Hartree energ DENC = -2663.00576605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82403679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00127518
eigenvalues EBANDS = -273.93381756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.72132417 eV
energy without entropy = 363.72004899 energy(sigma->0) = 363.72089911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3609083E+03 (-0.3477140E+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 = 868.11077782
-Hartree energ DENC = -2663.00576605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82403679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00858340
eigenvalues EBANDS = -634.84940406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.81304590 eV
energy without entropy = 2.80446249 energy(sigma->0) = 2.81018476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9841361E+02 (-0.9807721E+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 = 868.11077782
-Hartree energ DENC = -2663.00576605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82403679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01963986
eigenvalues EBANDS = -733.27406888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60056246 eV
energy without entropy = -95.62020232 energy(sigma->0) = -95.60710908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4602993E+01 (-0.4591354E+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 = 868.11077782
-Hartree energ DENC = -2663.00576605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82403679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02521188
eigenvalues EBANDS = -737.88263361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20355517 eV
energy without entropy = -100.22876705 energy(sigma->0) = -100.21195913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8990937E-01 (-0.8987739E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6736453 magnetization
Broyden mixing:
rms(total) = 0.22169E+01 rms(broyden)= 0.22159E+01
rms(prec ) = 0.27289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2663.00576605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82403679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02475873
eigenvalues EBANDS = -737.97208982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29346454 eV
energy without entropy = -100.31822327 energy(sigma->0) = -100.30171745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8630122E+01 (-0.3105066E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1101001 magnetization
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11664E+01
rms(prec ) = 0.13001E+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 = 868.11077782
-Hartree energ DENC = -2766.09225048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59048542
PAW double counting = 3095.48252774 -3033.89513015
entropy T*S EENTRO = 0.02163671
eigenvalues EBANDS = -631.51654094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66334268 eV
energy without entropy = -91.68497939 energy(sigma->0) = -91.67055492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8083989E+00 (-0.1853716E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0220591 magnetization
Broyden mixing:
rms(total) = 0.48398E+00 rms(broyden)= 0.48391E+00
rms(prec ) = 0.59080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
1.1474 1.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2792.23898201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67345020
PAW double counting = 4707.54320736 -4646.06489538
entropy T*S EENTRO = 0.01987482
eigenvalues EBANDS = -606.53352776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85494375 eV
energy without entropy = -90.87481857 energy(sigma->0) = -90.86156869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815959E+00 (-0.5567435E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0460626 magnetization
Broyden mixing:
rms(total) = 0.16923E+00 rms(broyden)= 0.16922E+00
rms(prec ) = 0.23088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2005 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2807.03668501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89695382
PAW double counting = 5406.78334380 -5345.30496049
entropy T*S EENTRO = 0.01853387
eigenvalues EBANDS = -592.57646282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47334782 eV
energy without entropy = -90.49188168 energy(sigma->0) = -90.47952577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8815957E-01 (-0.1376775E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0491307 magnetization
Broyden mixing:
rms(total) = 0.43097E-01 rms(broyden)= 0.43074E-01
rms(prec ) = 0.86167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
2.3858 1.1050 1.1050 1.5178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2823.22792726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93896580
PAW double counting = 5714.21647719 -5652.79580421
entropy T*S EENTRO = 0.01802804
eigenvalues EBANDS = -577.28085682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38518825 eV
energy without entropy = -90.40321629 energy(sigma->0) = -90.39119759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5954320E-02 (-0.5056071E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0379687 magnetization
Broyden mixing:
rms(total) = 0.33077E-01 rms(broyden)= 0.33063E-01
rms(prec ) = 0.55240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.2660 2.2660 0.9197 1.1213 1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2832.23463541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31786878
PAW double counting = 5749.97395627 -5688.56812525
entropy T*S EENTRO = 0.01763797
eigenvalues EBANDS = -568.63186531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37923393 eV
energy without entropy = -90.39687190 energy(sigma->0) = -90.38511325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3560698E-02 (-0.7829287E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0407535 magnetization
Broyden mixing:
rms(total) = 0.13536E-01 rms(broyden)= 0.13534E-01
rms(prec ) = 0.32600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
2.6781 1.8874 1.0263 1.2205 1.2427 1.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2832.89246046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24942291
PAW double counting = 5694.47317379 -5633.03277365
entropy T*S EENTRO = 0.01757397
eigenvalues EBANDS = -567.94366021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38279463 eV
energy without entropy = -90.40036860 energy(sigma->0) = -90.38865262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3343213E-02 (-0.7897767E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0451510 magnetization
Broyden mixing:
rms(total) = 0.14046E-01 rms(broyden)= 0.14035E-01
rms(prec ) = 0.24363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.6285 2.6285 0.9587 1.1353 1.1353 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2835.44621839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32638665
PAW double counting = 5694.86946523 -5633.41586229
entropy T*S EENTRO = 0.01740873
eigenvalues EBANDS = -565.48324679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38613784 eV
energy without entropy = -90.40354657 energy(sigma->0) = -90.39194075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.2426107E-02 (-0.2023549E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0434669 magnetization
Broyden mixing:
rms(total) = 0.82770E-02 rms(broyden)= 0.82751E-02
rms(prec ) = 0.15542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
3.2873 2.5380 2.0734 0.9318 1.0912 1.0912 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2836.31124937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31311331
PAW double counting = 5676.22926798 -5614.77362352
entropy T*S EENTRO = 0.01737317
eigenvalues EBANDS = -564.60937453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38856395 eV
energy without entropy = -90.40593712 energy(sigma->0) = -90.39435500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3214709E-02 (-0.1502089E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0419188 magnetization
Broyden mixing:
rms(total) = 0.68984E-02 rms(broyden)= 0.68953E-02
rms(prec ) = 0.10320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6995
4.3178 2.4151 2.4151 1.1384 1.1384 1.0694 0.8911 0.9552 0.9552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2837.85823920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35365261
PAW double counting = 5687.49260726 -5626.03784045
entropy T*S EENTRO = 0.01726514
eigenvalues EBANDS = -563.10515304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39177866 eV
energy without entropy = -90.40904380 energy(sigma->0) = -90.39753370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2005246E-02 (-0.3610033E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0409364 magnetization
Broyden mixing:
rms(total) = 0.54205E-02 rms(broyden)= 0.54195E-02
rms(prec ) = 0.77412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
5.1056 2.6786 2.3551 1.0597 1.0597 1.4063 1.0734 1.0734 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2838.38498736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36774821
PAW double counting = 5691.81472943 -5630.36243893
entropy T*S EENTRO = 0.01723801
eigenvalues EBANDS = -562.59200228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39378390 eV
energy without entropy = -90.41102192 energy(sigma->0) = -90.39952991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1492522E-02 (-0.1031797E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0432500 magnetization
Broyden mixing:
rms(total) = 0.38109E-02 rms(broyden)= 0.38053E-02
rms(prec ) = 0.52804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
5.9265 2.9292 2.6121 1.7829 1.0182 1.0182 1.1356 1.1356 1.1062 0.9475
0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2838.26974085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34967336
PAW double counting = 5684.84847254 -5623.39096358
entropy T*S EENTRO = 0.01725303
eigenvalues EBANDS = -562.69589995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39527642 eV
energy without entropy = -90.41252946 energy(sigma->0) = -90.40102744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8244128E-03 (-0.1584577E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0431395 magnetization
Broyden mixing:
rms(total) = 0.29098E-02 rms(broyden)= 0.29096E-02
rms(prec ) = 0.36199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8485
6.3553 3.0332 2.4833 2.0965 1.0236 1.0236 1.1498 1.1498 1.0579 0.9252
0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2838.35739981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35063280
PAW double counting = 5687.30746981 -5625.85095825
entropy T*S EENTRO = 0.01725527
eigenvalues EBANDS = -562.60902968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39610084 eV
energy without entropy = -90.41335611 energy(sigma->0) = -90.40185259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2462557E-03 (-0.7805119E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0429366 magnetization
Broyden mixing:
rms(total) = 0.13131E-02 rms(broyden)= 0.13122E-02
rms(prec ) = 0.17204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
6.8177 3.2422 2.4382 2.4382 1.6900 1.0558 1.0558 1.1962 1.1962 1.0508
1.0508 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2838.30882601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34723326
PAW double counting = 5687.52674159 -5626.06982966
entropy T*S EENTRO = 0.01724455
eigenvalues EBANDS = -562.65483984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39634709 eV
energy without entropy = -90.41359164 energy(sigma->0) = -90.40209527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2008951E-03 (-0.5836945E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0423617 magnetization
Broyden mixing:
rms(total) = 0.75965E-03 rms(broyden)= 0.75845E-03
rms(prec ) = 0.97564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9385
7.2727 4.0662 2.6519 2.2968 1.6381 1.0428 1.0428 1.1546 1.1546 1.0989
1.0989 0.9362 0.8897 0.7943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2838.34009471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34978173
PAW double counting = 5690.04570605 -5628.58955997
entropy T*S EENTRO = 0.01722720
eigenvalues EBANDS = -562.62553731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39654799 eV
energy without entropy = -90.41377519 energy(sigma->0) = -90.40229039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2212457E-04 (-0.7251259E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0423752 magnetization
Broyden mixing:
rms(total) = 0.73808E-03 rms(broyden)= 0.73793E-03
rms(prec ) = 0.89873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8779
7.4479 4.0251 2.6296 2.1963 1.7271 1.0898 1.0898 1.1291 1.1291 1.1144
1.1144 0.9511 0.8948 0.8152 0.8152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2838.33422096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34929088
PAW double counting = 5689.80058937 -5628.34442055
entropy T*S EENTRO = 0.01723582
eigenvalues EBANDS = -562.63097369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39657011 eV
energy without entropy = -90.41380593 energy(sigma->0) = -90.40231538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1958549E-04 (-0.6481958E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0424248 magnetization
Broyden mixing:
rms(total) = 0.69666E-03 rms(broyden)= 0.69654E-03
rms(prec ) = 0.87889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
7.5621 4.2513 2.4737 2.4737 2.2224 1.4023 1.0664 1.0664 0.9939 0.9939
1.0835 1.0835 1.0013 1.0013 0.8738 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2838.33655593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34966662
PAW double counting = 5689.32389182 -5627.86785635
entropy T*S EENTRO = 0.01724369
eigenvalues EBANDS = -562.62890857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39658970 eV
energy without entropy = -90.41383339 energy(sigma->0) = -90.40233759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3087938E-04 (-0.5117780E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0424334 magnetization
Broyden mixing:
rms(total) = 0.34398E-03 rms(broyden)= 0.34391E-03
rms(prec ) = 0.43865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9343
7.8006 4.6696 2.8797 2.6332 2.1437 1.7489 1.0510 1.0510 1.0578 1.0578
1.1236 1.1236 0.9708 0.9708 0.8840 0.8840 0.8337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2838.32238142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34910119
PAW double counting = 5688.38708105 -5626.93094812
entropy T*S EENTRO = 0.01724387
eigenvalues EBANDS = -562.64264616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39662058 eV
energy without entropy = -90.41386445 energy(sigma->0) = -90.40236853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4916133E-05 (-0.9184337E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0424334 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.11077782
-Hartree energ DENC = -2838.30817162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34827275
PAW double counting = 5688.17511124 -5626.71868757
entropy T*S EENTRO = 0.01723888
eigenvalues EBANDS = -562.65631819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39662549 eV
energy without entropy = -90.41386438 energy(sigma->0) = -90.40237179
--------------------------------------------------------------------------------------------------------
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 -79.6734 2 -79.6624 3 -79.6551 4 -79.6157 5 -93.1188
6 -93.0791 7 -93.0234 8 -92.8100 9 -39.6344 10 -39.5886
11 -39.6493 12 -39.6280 13 -39.6521 14 -39.6881 15 -39.7029
16 -39.7603 17 -39.7987 18 -44.1052
E-fermi : -5.7742 XC(G=0): -2.6631 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1963 2.00000
2 -23.9918 2.00000
3 -23.6524 2.00000
4 -23.3328 2.00000
5 -14.0604 2.00000
6 -13.3905 2.00000
7 -12.6313 2.00000
8 -11.5979 2.00000
9 -10.5421 2.00000
10 -9.7631 2.00000
11 -9.4378 2.00000
12 -9.3123 2.00000
13 -8.9735 2.00000
14 -8.5851 2.00000
15 -8.4741 2.00000
16 -8.1740 2.00000
17 -7.8906 2.00000
18 -7.6243 2.00000
19 -7.1044 2.00000
20 -6.8382 2.00000
21 -6.6916 2.00000
22 -6.5259 2.00000
23 -6.4306 2.00004
24 -6.1616 2.01950
25 -5.9337 1.97881
26 -0.0228 0.00000
27 0.0802 0.00000
28 0.5488 0.00000
29 0.6107 0.00000
30 0.7039 0.00000
31 1.1215 0.00000
32 1.4048 0.00000
33 1.5304 0.00000
34 1.5545 0.00000
35 1.7164 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1969 2.00000
2 -23.9923 2.00000
3 -23.6528 2.00000
4 -23.3334 2.00000
5 -14.0606 2.00000
6 -13.3909 2.00000
7 -12.6317 2.00000
8 -11.5982 2.00000
9 -10.5416 2.00000
10 -9.7631 2.00000
11 -9.4405 2.00000
12 -9.3125 2.00000
13 -8.9732 2.00000
14 -8.5857 2.00000
15 -8.4739 2.00000
16 -8.1739 2.00000
17 -7.8914 2.00000
18 -7.6248 2.00000
19 -7.1074 2.00000
20 -6.8394 2.00000
21 -6.6926 2.00000
22 -6.5263 2.00000
23 -6.4331 2.00003
24 -6.1559 2.02126
25 -5.9393 1.99264
26 0.0618 0.00000
27 0.1219 0.00000
28 0.5344 0.00000
29 0.6545 0.00000
30 0.7460 0.00000
31 0.8962 0.00000
32 1.2751 0.00000
33 1.4440 0.00000
34 1.6646 0.00000
35 1.7244 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1969 2.00000
2 -23.9922 2.00000
3 -23.6530 2.00000
4 -23.3334 2.00000
5 -14.0601 2.00000
6 -13.3906 2.00000
7 -12.6333 2.00000
8 -11.5985 2.00000
9 -10.5392 2.00000
10 -9.7633 2.00000
11 -9.4386 2.00000
12 -9.3154 2.00000
13 -8.9734 2.00000
14 -8.5848 2.00000
15 -8.4762 2.00000
16 -8.1759 2.00000
17 -7.8931 2.00000
18 -7.6233 2.00000
19 -7.1045 2.00000
20 -6.8385 2.00000
21 -6.6911 2.00000
22 -6.5313 2.00000
23 -6.4290 2.00004
24 -6.1620 2.01938
25 -5.9293 1.96696
26 0.0005 0.00000
27 0.1054 0.00000
28 0.5087 0.00000
29 0.6225 0.00000
30 0.9122 0.00000
31 1.0034 0.00000
32 1.0680 0.00000
33 1.4877 0.00000
34 1.6029 0.00000
35 1.6506 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.9923 2.00000
3 -23.6528 2.00000
4 -23.3333 2.00000
5 -14.0607 2.00000
6 -13.3907 2.00000
7 -12.6317 2.00000
8 -11.5985 2.00000
9 -10.5419 2.00000
10 -9.7638 2.00000
11 -9.4387 2.00000
12 -9.3132 2.00000
13 -8.9732 2.00000
14 -8.5849 2.00000
15 -8.4745 2.00000
16 -8.1749 2.00000
17 -7.8915 2.00000
18 -7.6251 2.00000
19 -7.1064 2.00000
20 -6.8364 2.00000
21 -6.6922 2.00000
22 -6.5265 2.00000
23 -6.4327 2.00003
24 -6.1623 2.01928
25 -5.9347 1.98147
26 0.0493 0.00000
27 0.1295 0.00000
28 0.5042 0.00000
29 0.6352 0.00000
30 0.7289 0.00000
31 1.0224 0.00000
32 1.2049 0.00000
33 1.4537 0.00000
34 1.6135 0.00000
35 1.6535 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.9922 2.00000
3 -23.6529 2.00000
4 -23.3333 2.00000
5 -14.0601 2.00000
6 -13.3906 2.00000
7 -12.6333 2.00000
8 -11.5983 2.00000
9 -10.5384 2.00000
10 -9.7629 2.00000
11 -9.4408 2.00000
12 -9.3151 2.00000
13 -8.9726 2.00000
14 -8.5848 2.00000
15 -8.4758 2.00000
16 -8.1754 2.00000
17 -7.8934 2.00000
18 -7.6229 2.00000
19 -7.1066 2.00000
20 -6.8390 2.00000
21 -6.6910 2.00000
22 -6.5310 2.00000
23 -6.4307 2.00004
24 -6.1555 2.02139
25 -5.9340 1.97962
26 0.0709 0.00000
27 0.1258 0.00000
28 0.5636 0.00000
29 0.6739 0.00000
30 0.8107 0.00000
31 1.0040 0.00000
32 1.1708 0.00000
33 1.3012 0.00000
34 1.4916 0.00000
35 1.6404 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.9922 2.00000
3 -23.6528 2.00000
4 -23.3334 2.00000
5 -14.0602 2.00000
6 -13.3904 2.00000
7 -12.6334 2.00000
8 -11.5986 2.00000
9 -10.5387 2.00000
10 -9.7636 2.00000
11 -9.4390 2.00000
12 -9.3158 2.00000
13 -8.9725 2.00000
14 -8.5841 2.00000
15 -8.4763 2.00000
16 -8.1763 2.00000
17 -7.8936 2.00000
18 -7.6230 2.00000
19 -7.1057 2.00000
20 -6.8361 2.00000
21 -6.6906 2.00000
22 -6.5314 2.00000
23 -6.4307 2.00004
24 -6.1622 2.01931
25 -5.9293 1.96702
26 0.0444 0.00000
27 0.1479 0.00000
28 0.5250 0.00000
29 0.6618 0.00000
30 0.8166 0.00000
31 1.0232 0.00000
32 1.1492 0.00000
33 1.3223 0.00000
34 1.5119 0.00000
35 1.6576 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.9922 2.00000
3 -23.6528 2.00000
4 -23.3335 2.00000
5 -14.0606 2.00000
6 -13.3907 2.00000
7 -12.6319 2.00000
8 -11.5983 2.00000
9 -10.5412 2.00000
10 -9.7634 2.00000
11 -9.4408 2.00000
12 -9.3128 2.00000
13 -8.9724 2.00000
14 -8.5847 2.00000
15 -8.4739 2.00000
16 -8.1744 2.00000
17 -7.8918 2.00000
18 -7.6251 2.00000
19 -7.1086 2.00000
20 -6.8370 2.00000
21 -6.6922 2.00000
22 -6.5267 2.00000
23 -6.4344 2.00003
24 -6.1559 2.02126
25 -5.9392 1.99221
26 0.0779 0.00000
27 0.1925 0.00000
28 0.5787 0.00000
29 0.6453 0.00000
30 0.7905 0.00000
31 0.9712 0.00000
32 1.2234 0.00000
33 1.3154 0.00000
34 1.4493 0.00000
35 1.6501 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1964 2.00000
2 -23.9919 2.00000
3 -23.6525 2.00000
4 -23.3330 2.00000
5 -14.0600 2.00000
6 -13.3903 2.00000
7 -12.6332 2.00000
8 -11.5981 2.00000
9 -10.5377 2.00000
10 -9.7630 2.00000
11 -9.4408 2.00000
12 -9.3152 2.00000
13 -8.9714 2.00000
14 -8.5836 2.00000
15 -8.4753 2.00000
16 -8.1753 2.00000
17 -7.8935 2.00000
18 -7.6223 2.00000
19 -7.1072 2.00000
20 -6.8362 2.00000
21 -6.6899 2.00000
22 -6.5311 2.00000
23 -6.4317 2.00003
24 -6.1549 2.02157
25 -5.9334 1.97806
26 0.1126 0.00000
27 0.1633 0.00000
28 0.5485 0.00000
29 0.6455 0.00000
30 0.9086 0.00000
31 1.0968 0.00000
32 1.1535 0.00000
33 1.2963 0.00000
34 1.4109 0.00000
35 1.5893 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
13.678 -16.759 -0.042 -0.016 0.006 0.052 0.021 -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 -0.027 0.056
-0.016 0.021 0.020 -10.255 0.066 -0.027 12.668 -0.089
0.006 -0.008 -0.042 0.066 -10.332 0.056 -0.089 12.771
0.052 -0.067 12.659 -0.027 0.056 -15.556 0.036 -0.075
0.021 -0.026 -0.027 12.668 -0.089 0.036 -15.568 0.119
-0.008 0.010 0.056 -0.089 12.771 -0.075 0.119 -15.707
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.145 0.055 -0.021 0.058 0.023 -0.008
0.575 0.140 0.135 0.053 -0.019 0.026 0.010 -0.004
0.145 0.135 2.277 -0.040 0.084 0.285 -0.027 0.057
0.055 0.053 -0.040 2.302 -0.132 -0.027 0.296 -0.091
-0.021 -0.019 0.084 -0.132 2.444 0.057 -0.091 0.399
0.058 0.026 0.285 -0.027 0.057 0.040 -0.008 0.016
0.023 0.010 -0.027 0.296 -0.091 -0.008 0.044 -0.026
-0.008 -0.004 0.057 -0.091 0.399 0.016 -0.026 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 -32.96355 968.40916 -67.33693 -18.64580 -118.61271 -595.66147
Hartree 720.17927 1386.15004 732.00973 -45.89670 -71.65338 -431.15109
E(xc) -204.19903 -203.38894 -204.35983 0.16122 -0.11858 -0.28559
Local -1268.45044 -2904.28545 -1259.17167 76.80399 185.80137 1015.51027
n-local 16.91008 16.36352 15.70463 0.39927 -0.12716 -0.37892
augment 7.32240 6.26574 8.19698 -0.79651 0.22299 0.40203
Kinetic 750.60942 719.53989 764.27113 -11.89700 4.89080 11.66715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0587902 -3.4129772 -3.1529077 0.1284670 0.4033389 0.1023799
in kB -4.9007243 -5.4681947 -5.0515172 0.2058270 0.6462205 0.1640307
external PRESSURE = -5.1401454 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 0.443E+02 -.193E+03 -.594E+02 -.244E+01 0.171E+02 0.670E+01 -.197E-03 -.190E-03 0.555E-03
-.218E+02 -.403E+02 0.129E+03 0.712E+01 0.357E+02 -.140E+03 0.148E+02 0.456E+01 0.107E+02 0.140E-02 0.578E-03 0.655E-03
0.160E+02 0.603E+02 -.154E+03 -.392E+01 -.635E+02 0.167E+03 -.122E+02 0.325E+01 -.137E+02 -.219E-03 -.420E-03 0.352E-04
0.104E+03 -.140E+03 0.476E+02 -.132E+03 0.133E+03 -.719E+02 0.270E+02 0.613E+01 0.244E+02 -.468E-03 0.464E-03 0.222E-03
0.104E+03 0.139E+03 -.480E+01 -.107E+03 -.142E+03 0.443E+01 0.259E+01 0.223E+01 0.273E+00 -.647E-03 -.365E-03 0.502E-03
-.160E+03 0.601E+02 0.310E+02 0.164E+03 -.607E+02 -.309E+02 -.409E+01 0.631E+00 -.125E+00 0.140E-02 -.164E-02 0.764E-03
0.887E+02 -.446E+02 -.140E+03 -.899E+02 0.463E+02 0.143E+03 0.138E+01 -.159E+01 -.331E+01 -.160E-03 0.476E-03 -.192E-03
-.441E+02 -.143E+03 0.473E+02 0.439E+02 0.146E+03 -.475E+02 0.166E-01 -.334E+01 0.289E+00 0.262E-03 0.243E-02 0.108E-04
0.704E+01 0.438E+02 -.243E+02 -.694E+01 -.464E+02 0.259E+02 -.114E+00 0.269E+01 -.164E+01 -.634E-04 -.424E-04 0.259E-04
0.441E+02 0.154E+02 0.270E+02 -.464E+02 -.153E+02 -.288E+02 0.244E+01 -.714E-01 0.193E+01 -.220E-04 -.503E-04 0.108E-03
-.316E+02 0.267E+02 0.353E+02 0.330E+02 -.284E+02 -.378E+02 -.142E+01 0.162E+01 0.241E+01 0.942E-04 -.119E-03 -.269E-05
-.442E+02 -.181E+00 -.279E+02 0.463E+02 0.792E+00 0.304E+02 -.205E+01 -.613E+00 -.233E+01 0.899E-04 -.517E-04 0.659E-04
0.485E+02 0.959E-01 -.187E+02 -.516E+02 -.484E+00 0.191E+02 0.315E+01 0.371E+00 -.394E+00 0.232E-05 0.118E-04 0.102E-04
-.105E+02 -.180E+02 -.459E+02 0.120E+02 0.190E+02 0.487E+02 -.152E+01 -.971E+00 -.265E+01 -.283E-04 0.437E-04 -.202E-05
0.255E+02 -.282E+02 0.225E+02 -.283E+02 0.294E+02 -.233E+02 0.281E+01 -.118E+01 0.764E+00 0.453E-04 0.125E-03 0.251E-04
-.289E+02 -.211E+02 0.289E+02 0.310E+02 0.219E+02 -.310E+02 -.214E+01 -.822E+00 0.210E+01 -.169E-04 0.105E-03 0.908E-05
-.221E+02 -.286E+02 -.244E+02 0.229E+02 0.296E+02 0.270E+02 -.832E+00 -.111E+01 -.267E+01 -.194E-04 0.101E-03 -.508E-06
-.553E+02 -.810E+02 -.457E+01 0.620E+02 0.873E+02 0.460E+01 -.616E+01 -.608E+01 0.722E-01 -.332E-03 -.208E-03 0.316E-04
-----------------------------------------------------------------------------------------------
-.212E+02 -.228E+02 -.228E+02 0.568E-13 -.142E-12 0.888E-15 0.212E+02 0.228E+02 0.228E+02 0.112E-02 0.125E-02 0.282E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65296 2.47015 4.87075 0.013996 0.048573 0.009461
5.30276 4.82131 3.71770 0.081429 0.025817 -0.011744
3.22632 3.65673 6.84456 -0.075045 0.036956 -0.036347
2.71193 6.22071 6.01025 -0.560409 -0.537203 0.129760
3.28771 2.40504 5.78320 -0.050076 -0.081058 -0.090823
5.87905 3.39907 4.30236 -0.056174 0.067518 0.004632
2.53969 5.10593 7.23119 0.139151 0.133917 -0.298540
5.46465 6.46149 3.66753 -0.115990 -0.011612 0.017160
3.33948 1.13025 6.55780 -0.013317 0.099304 -0.032268
2.10789 2.44258 4.86111 0.083939 0.007686 0.108425
6.53014 2.65613 3.19971 0.001356 -0.073142 -0.073375
6.84016 3.69113 5.39749 0.046477 -0.002074 0.101746
1.07537 4.92332 7.41440 0.037252 -0.017562 -0.016561
3.23970 5.56485 8.45239 0.008210 0.070349 0.147770
4.13816 7.03337 3.30296 0.035261 0.033541 -0.042897
6.49575 6.85468 2.66083 -0.018755 -0.016963 0.034123
5.86200 7.00751 5.00995 0.002013 -0.072412 -0.049984
3.40714 6.88092 6.02640 0.440681 0.288364 0.099460
-----------------------------------------------------------------------------------
total drift: -0.001246 0.008344 0.013732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3966254934 eV
energy without entropy= -90.4138643763 energy(sigma->0) = -90.40237179
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.216
2 1.234 2.973 0.005 4.212
3 1.236 2.972 0.005 4.213
4 1.242 2.953 0.010 4.206
5 0.670 0.953 0.305 1.928
6 0.671 0.961 0.309 1.941
7 0.674 0.956 0.295 1.925
8 0.686 0.976 0.203 1.865
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 0.154
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 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.648
User time (sec): 160.784
System time (sec): 0.864
Elapsed time (sec): 161.980
Maximum memory used (kb): 891948.
Average memory used (kb): N/A
Minor page faults: 167395
Major page faults: 0
Voluntary context switches: 3658