iterations/neb0_image04_iter167_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 04:16:47
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 0.466 0.249 0.488- 6 1.64 5 1.64
2 0.539 0.498 0.412- 6 1.64 8 1.65
3 0.299 0.353 0.677- 5 1.63 7 1.65
4 0.295 0.592 0.569- 18 0.96 7 1.65
5 0.326 0.231 0.572- 9 1.49 10 1.50 3 1.63 1 1.64
6 0.590 0.345 0.443- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.257 0.509 0.707- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.556 0.661 0.399- 15 1.46 17 1.48 16 1.49 2 1.65
9 0.339 0.106 0.652- 5 1.49
10 0.215 0.219 0.472- 5 1.50
11 0.649 0.290 0.317- 6 1.49
12 0.692 0.344 0.553- 6 1.50
13 0.111 0.518 0.738- 7 1.49
14 0.342 0.555 0.820- 7 1.49
15 0.429 0.732 0.418- 8 1.46
16 0.607 0.691 0.262- 8 1.49
17 0.650 0.711 0.502- 8 1.48
18 0.247 0.667 0.533- 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)
0.465914500 0.248964490 0.487573210
0.539249140 0.497985740 0.412182890
0.299118040 0.352704820 0.676780930
0.295106630 0.591709220 0.569108480
0.325960710 0.230696580 0.571538760
0.590319220 0.345365840 0.442782850
0.256553200 0.509288310 0.706676210
0.556050530 0.661411670 0.398574000
0.338523740 0.106291030 0.651812620
0.215195280 0.219383840 0.471637220
0.648602740 0.290248210 0.317429680
0.691994630 0.344115350 0.552847460
0.110945130 0.518166210 0.738037000
0.342046140 0.554598610 0.819735210
0.429450290 0.732487220 0.417777490
0.607248480 0.691402930 0.262059320
0.650473660 0.710512190 0.501635120
0.247334010 0.667185600 0.532869620
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)
0.46591450 0.24896449 0.48757321
0.53924914 0.49798574 0.41218289
0.29911804 0.35270482 0.67678093
0.29510663 0.59170922 0.56910848
0.32596071 0.23069658 0.57153876
0.59031922 0.34536584 0.44278285
0.25655320 0.50928831 0.70667621
0.55605053 0.66141167 0.39857400
0.33852374 0.10629103 0.65181262
0.21519528 0.21938384 0.47163722
0.64860274 0.29024821 0.31742968
0.69199463 0.34411535 0.55284746
0.11094513 0.51816621 0.73803700
0.34204614 0.55459861 0.81973521
0.42945029 0.73248722 0.41777749
0.60724848 0.69140293 0.26205932
0.65047366 0.71051219 0.50163512
0.24733401 0.66718560 0.53286962
position of ions in cartesian coordinates (Angst):
4.65914500 2.48964490 4.87573210
5.39249140 4.97985740 4.12182890
2.99118040 3.52704820 6.76780930
2.95106630 5.91709220 5.69108480
3.25960710 2.30696580 5.71538760
5.90319220 3.45365840 4.42782850
2.56553200 5.09288310 7.06676210
5.56050530 6.61411670 3.98574000
3.38523740 1.06291030 6.51812620
2.15195280 2.19383840 4.71637220
6.48602740 2.90248210 3.17429680
6.91994630 3.44115350 5.52847460
1.10945130 5.18166210 7.38037000
3.42046140 5.54598610 8.19735210
4.29450290 7.32487220 4.17777490
6.07248480 6.91402930 2.62059320
6.50473660 7.10512190 5.01635120
2.47334010 6.67185600 5.32869620
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1343
Maximum index for augmentation-charges 4062 (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 : 640
total energy-change (2. order) : 0.3637214E+03 (-0.1435648E+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 = 951.55733421
-Hartree energ DENC = -2744.82178511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94273381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00133881
eigenvalues EBANDS = -275.68299933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.72144038 eV
energy without entropy = 363.72010157 energy(sigma->0) = 363.72099411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630448E+03 (-0.3501228E+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 = 951.55733421
-Hartree energ DENC = -2744.82178511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94273381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00462777
eigenvalues EBANDS = -638.73108306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.67664561 eV
energy without entropy = 0.67201784 energy(sigma->0) = 0.67510302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9670168E+02 (-0.9639735E+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 = 951.55733421
-Hartree energ DENC = -2744.82178511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94273381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01940330
eigenvalues EBANDS = -735.44754101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02503682 eV
energy without entropy = -96.04444011 energy(sigma->0) = -96.03150458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4212442E+01 (-0.4202841E+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 = 951.55733421
-Hartree energ DENC = -2744.82178511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94273381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02441235
eigenvalues EBANDS = -739.66499172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23747847 eV
energy without entropy = -100.26189082 energy(sigma->0) = -100.24561592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7958543E-01 (-0.7955313E-01)
number of electron 50.0000083 magnetization
augmentation part 2.6859567 magnetization
Broyden mixing:
rms(total) = 0.22330E+01 rms(broyden)= 0.22320E+01
rms(prec ) = 0.27475E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2744.82178511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94273381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02405500
eigenvalues EBANDS = -739.74421980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31706390 eV
energy without entropy = -100.34111890 energy(sigma->0) = -100.32508223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) : 0.8710385E+01 (-0.3101317E+01)
number of electron 50.0000072 magnetization
augmentation part 2.1228977 magnetization
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11632E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2849.10848909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68867386
PAW double counting = 3113.06765180 -3051.50749909
entropy T*S EENTRO = 0.02789576
eigenvalues EBANDS = -631.96739776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60667912 eV
energy without entropy = -91.63457488 energy(sigma->0) = -91.61597771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8650824E+00 (-0.1786328E+00)
number of electron 50.0000071 magnetization
augmentation part 2.0370398 magnetization
Broyden mixing:
rms(total) = 0.48439E+00 rms(broyden)= 0.48433E+00
rms(prec ) = 0.59451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1346 1.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2876.38259792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80756139
PAW double counting = 4738.06806330 -4676.63493838
entropy T*S EENTRO = 0.02642167
eigenvalues EBANDS = -605.81859215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74159669 eV
energy without entropy = -90.76801836 energy(sigma->0) = -90.75040391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4111886E+00 (-0.5725638E-01)
number of electron 50.0000070 magnetization
augmentation part 2.0588210 magnetization
Broyden mixing:
rms(total) = 0.16189E+00 rms(broyden)= 0.16187E+00
rms(prec ) = 0.22833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.1712 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2892.56394617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09529105
PAW double counting = 5482.34610527 -5420.92529227
entropy T*S EENTRO = 0.02676805
eigenvalues EBANDS = -590.50181941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33040806 eV
energy without entropy = -90.35717611 energy(sigma->0) = -90.33933075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9482159E-01 (-0.1331249E-01)
number of electron 50.0000070 magnetization
augmentation part 2.0625034 magnetization
Broyden mixing:
rms(total) = 0.43963E-01 rms(broyden)= 0.43941E-01
rms(prec ) = 0.92429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
2.3616 1.1169 1.1169 1.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2908.81996273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09687875
PAW double counting = 5768.89529590 -5707.52877793
entropy T*S EENTRO = 0.02678684
eigenvalues EBANDS = -575.09829270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23558647 eV
energy without entropy = -90.26237331 energy(sigma->0) = -90.24451542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9143513E-02 (-0.4863877E-02)
number of electron 50.0000069 magnetization
augmentation part 2.0515282 magnetization
Broyden mixing:
rms(total) = 0.34514E-01 rms(broyden)= 0.34498E-01
rms(prec ) = 0.60967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
2.2627 2.2627 0.9447 1.1558 1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2917.79242544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47109038
PAW double counting = 5809.27197048 -5747.92075072
entropy T*S EENTRO = 0.02687792
eigenvalues EBANDS = -566.47569098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22644296 eV
energy without entropy = -90.25332087 energy(sigma->0) = -90.23540226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5196288E-02 (-0.1139693E-02)
number of electron 50.0000070 magnetization
augmentation part 2.0577954 magnetization
Broyden mixing:
rms(total) = 0.14999E-01 rms(broyden)= 0.14985E-01
rms(prec ) = 0.35577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.4595 2.4595 1.1486 1.1486 0.9517 0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2919.26702196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40474648
PAW double counting = 5740.65388458 -5679.25838982
entropy T*S EENTRO = 0.02644705
eigenvalues EBANDS = -564.98379098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23163924 eV
energy without entropy = -90.25808629 energy(sigma->0) = -90.24045493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1759745E-02 (-0.3769675E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0575909 magnetization
Broyden mixing:
rms(total) = 0.13222E-01 rms(broyden)= 0.13220E-01
rms(prec ) = 0.25698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.7740 2.5935 1.1626 1.1626 0.9410 1.0136 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2921.98861652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49538686
PAW double counting = 5748.88443912 -5687.48568046
entropy T*S EENTRO = 0.02672679
eigenvalues EBANDS = -562.35814018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23339899 eV
energy without entropy = -90.26012578 energy(sigma->0) = -90.24230792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3385961E-02 (-0.2667944E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0551969 magnetization
Broyden mixing:
rms(total) = 0.73732E-02 rms(broyden)= 0.73658E-02
rms(prec ) = 0.15498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6622
3.4230 2.3863 2.3863 1.1420 1.1420 0.9511 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2923.66013231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52511360
PAW double counting = 5744.82630046 -5683.42405160
entropy T*S EENTRO = 0.02685105
eigenvalues EBANDS = -560.72335156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23678495 eV
energy without entropy = -90.26363600 energy(sigma->0) = -90.24573530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4189010E-02 (-0.1002204E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0546311 magnetization
Broyden mixing:
rms(total) = 0.50783E-02 rms(broyden)= 0.50774E-02
rms(prec ) = 0.86953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7854
4.7557 2.5580 2.4163 1.1914 1.1914 1.0939 0.9214 0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.11966558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55526804
PAW double counting = 5750.27503662 -5688.86912686
entropy T*S EENTRO = 0.02681927
eigenvalues EBANDS = -559.30179086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24097396 eV
energy without entropy = -90.26779323 energy(sigma->0) = -90.24991372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2371633E-02 (-0.3702843E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0547869 magnetization
Broyden mixing:
rms(total) = 0.24312E-02 rms(broyden)= 0.24302E-02
rms(prec ) = 0.46576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8476
5.6088 2.6880 2.2374 1.7372 1.1559 1.1559 0.9459 0.9900 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.41201264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54815851
PAW double counting = 5743.28620544 -5681.88068056
entropy T*S EENTRO = 0.02681784
eigenvalues EBANDS = -559.00431959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24334559 eV
energy without entropy = -90.27016344 energy(sigma->0) = -90.25228488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1654206E-02 (-0.2545682E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0555049 magnetization
Broyden mixing:
rms(total) = 0.22341E-02 rms(broyden)= 0.22327E-02
rms(prec ) = 0.34575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
6.0387 2.8818 2.1051 2.1051 1.0034 1.0034 1.2104 1.2104 0.9867 0.9673
0.9673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.29590468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53404109
PAW double counting = 5740.80323688 -5679.39633707
entropy T*S EENTRO = 0.02678440
eigenvalues EBANDS = -559.10930582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24499980 eV
energy without entropy = -90.27178420 energy(sigma->0) = -90.25392793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.8270045E-03 (-0.9789991E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0556370 magnetization
Broyden mixing:
rms(total) = 0.13671E-02 rms(broyden)= 0.13667E-02
rms(prec ) = 0.19834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
6.4052 3.0552 2.3278 2.3278 1.0234 1.0234 1.2580 1.1257 1.1257 0.9154
0.9651 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.30861390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53209233
PAW double counting = 5742.61712223 -5681.21047656
entropy T*S EENTRO = 0.02678581
eigenvalues EBANDS = -559.09522212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24582680 eV
energy without entropy = -90.27261262 energy(sigma->0) = -90.25475541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2560984E-03 (-0.4716791E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0552947 magnetization
Broyden mixing:
rms(total) = 0.84038E-03 rms(broyden)= 0.83941E-03
rms(prec ) = 0.12271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9262
6.9654 3.6679 2.5775 2.1858 1.0948 1.0948 1.3199 1.1352 1.1352 0.9870
0.9358 0.9704 0.9704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.35157787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53423490
PAW double counting = 5744.51855521 -5683.11265946
entropy T*S EENTRO = 0.02680313
eigenvalues EBANDS = -559.05392421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24608290 eV
energy without entropy = -90.27288603 energy(sigma->0) = -90.25501728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.1224091E-03 (-0.1529908E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0551864 magnetization
Broyden mixing:
rms(total) = 0.34902E-03 rms(broyden)= 0.34858E-03
rms(prec ) = 0.57054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9651
7.3152 4.0866 2.5334 2.4190 1.6620 1.1928 1.1928 1.1463 0.9587 0.9587
1.0569 1.0569 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.37077079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53511069
PAW double counting = 5744.89873111 -5683.49300502
entropy T*S EENTRO = 0.02680373
eigenvalues EBANDS = -559.03556044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24620531 eV
energy without entropy = -90.27300904 energy(sigma->0) = -90.25513989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.1104529E-03 (-0.1657206E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0551666 magnetization
Broyden mixing:
rms(total) = 0.31875E-03 rms(broyden)= 0.31853E-03
rms(prec ) = 0.43613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
7.5708 4.5381 2.6892 2.3995 2.0224 1.0912 1.0912 0.9798 0.9798 1.1474
1.1474 1.2100 0.9729 0.9729 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.35904235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53477469
PAW double counting = 5744.60664417 -5683.20081382
entropy T*S EENTRO = 0.02680233
eigenvalues EBANDS = -559.04716618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24631577 eV
energy without entropy = -90.27311809 energy(sigma->0) = -90.25524987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2705356E-04 (-0.2740600E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0551652 magnetization
Broyden mixing:
rms(total) = 0.18954E-03 rms(broyden)= 0.18949E-03
rms(prec ) = 0.24980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9496
7.6214 4.6137 2.6465 2.2572 2.2572 1.1481 1.1481 1.2464 1.1222 1.1222
0.9288 0.9288 0.9887 0.9887 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.35465577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53475000
PAW double counting = 5744.59687579 -5683.19103937
entropy T*S EENTRO = 0.02680304
eigenvalues EBANDS = -559.05156190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24634282 eV
energy without entropy = -90.27314586 energy(sigma->0) = -90.25527716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1139620E-04 (-0.2353672E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0551934 magnetization
Broyden mixing:
rms(total) = 0.17326E-03 rms(broyden)= 0.17314E-03
rms(prec ) = 0.22549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9780
7.7818 4.8744 2.8213 2.6947 2.0910 1.6258 1.1448 1.1448 0.9844 0.9844
1.1701 1.1701 1.0859 1.0859 0.9298 0.9298 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.35153722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53456214
PAW double counting = 5744.32873031 -5682.92285815
entropy T*S EENTRO = 0.02680310
eigenvalues EBANDS = -559.05453980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24635422 eV
energy without entropy = -90.27315732 energy(sigma->0) = -90.25528858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5192957E-05 (-0.8881743E-07)
number of electron 50.0000070 magnetization
augmentation part 2.0551934 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.55733421
-Hartree energ DENC = -2925.34912547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53441443
PAW double counting = 5744.08015980 -5682.67424929
entropy T*S EENTRO = 0.02680197
eigenvalues EBANDS = -559.05684626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24635941 eV
energy without entropy = -90.27316138 energy(sigma->0) = -90.25529340
--------------------------------------------------------------------------------------------------------
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 -79.6788 2 -79.5750 3 -79.5353 4 -79.5298 5 -93.0479
6 -93.0873 7 -92.9312 8 -92.6031 9 -39.5818 10 -39.5726
11 -39.6100 12 -39.6166 13 -39.5132 14 -39.3785 15 -39.7177
16 -39.5610 17 -39.6138 18 -44.0220
E-fermi : -5.6843 XC(G=0): -2.6520 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1617 2.00000
2 -23.9147 2.00000
3 -23.5443 2.00000
4 -23.2535 2.00000
5 -14.0835 2.00000
6 -13.4178 2.00000
7 -12.6172 2.00000
8 -11.5117 2.00000
9 -10.4441 2.00000
10 -9.8406 2.00000
11 -9.3321 2.00000
12 -9.2523 2.00000
13 -8.8012 2.00000
14 -8.7194 2.00000
15 -8.3489 2.00000
16 -8.0708 2.00000
17 -7.8244 2.00000
18 -7.2167 2.00000
19 -7.1767 2.00000
20 -7.0002 2.00000
21 -6.7011 2.00000
22 -6.3785 2.00001
23 -6.1660 2.00345
24 -5.9111 2.06807
25 -5.8262 1.92636
26 -0.0429 0.00000
27 0.2036 0.00000
28 0.5058 0.00000
29 0.6543 0.00000
30 0.9553 0.00000
31 1.1861 0.00000
32 1.4080 0.00000
33 1.5261 0.00000
34 1.6077 0.00000
35 1.7847 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1623 2.00000
2 -23.9151 2.00000
3 -23.5447 2.00000
4 -23.2541 2.00000
5 -14.0837 2.00000
6 -13.4181 2.00000
7 -12.6176 2.00000
8 -11.5125 2.00000
9 -10.4431 2.00000
10 -9.8411 2.00000
11 -9.3354 2.00000
12 -9.2521 2.00000
13 -8.8009 2.00000
14 -8.7186 2.00000
15 -8.3493 2.00000
16 -8.0719 2.00000
17 -7.8252 2.00000
18 -7.2168 2.00000
19 -7.1774 2.00000
20 -7.0023 2.00000
21 -6.7017 2.00000
22 -6.3806 2.00001
23 -6.1669 2.00339
24 -5.9083 2.06705
25 -5.8310 1.94200
26 0.1337 0.00000
27 0.2706 0.00000
28 0.4986 0.00000
29 0.5868 0.00000
30 0.8761 0.00000
31 1.0193 0.00000
32 1.3269 0.00000
33 1.4189 0.00000
34 1.6181 0.00000
35 1.7208 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1621 2.00000
2 -23.9150 2.00000
3 -23.5447 2.00000
4 -23.2542 2.00000
5 -14.0832 2.00000
6 -13.4180 2.00000
7 -12.6192 2.00000
8 -11.5125 2.00000
9 -10.4394 2.00000
10 -9.8434 2.00000
11 -9.3351 2.00000
12 -9.2556 2.00000
13 -8.8010 2.00000
14 -8.7142 2.00000
15 -8.3504 2.00000
16 -8.0731 2.00000
17 -7.8283 2.00000
18 -7.2154 2.00000
19 -7.1775 2.00000
20 -7.0015 2.00000
21 -6.7014 2.00000
22 -6.3754 2.00001
23 -6.1695 2.00320
24 -5.9126 2.06854
25 -5.8230 1.91513
26 0.0212 0.00000
27 0.2651 0.00000
28 0.4711 0.00000
29 0.6978 0.00000
30 0.9279 0.00000
31 1.0485 0.00000
32 1.1631 0.00000
33 1.5651 0.00000
34 1.6937 0.00000
35 1.7588 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1623 2.00000
2 -23.9151 2.00000
3 -23.5447 2.00000
4 -23.2542 2.00000
5 -14.0837 2.00000
6 -13.4180 2.00000
7 -12.6176 2.00000
8 -11.5125 2.00000
9 -10.4441 2.00000
10 -9.8412 2.00000
11 -9.3323 2.00000
12 -9.2531 2.00000
13 -8.8014 2.00000
14 -8.7198 2.00000
15 -8.3488 2.00000
16 -8.0727 2.00000
17 -7.8246 2.00000
18 -7.2172 2.00000
19 -7.1775 2.00000
20 -7.0012 2.00000
21 -6.7019 2.00000
22 -6.3786 2.00001
23 -6.1671 2.00337
24 -5.9116 2.06824
25 -5.8275 1.93060
26 0.0169 0.00000
27 0.2246 0.00000
28 0.5538 0.00000
29 0.6945 0.00000
30 0.7495 0.00000
31 1.2640 0.00000
32 1.3375 0.00000
33 1.4663 0.00000
34 1.5829 0.00000
35 1.6903 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1621 2.00000
2 -23.9151 2.00000
3 -23.5447 2.00000
4 -23.2542 2.00000
5 -14.0832 2.00000
6 -13.4180 2.00000
7 -12.6192 2.00000
8 -11.5126 2.00000
9 -10.4379 2.00000
10 -9.8436 2.00000
11 -9.3379 2.00000
12 -9.2550 2.00000
13 -8.8002 2.00000
14 -8.7128 2.00000
15 -8.3503 2.00000
16 -8.0735 2.00000
17 -7.8285 2.00000
18 -7.2148 2.00000
19 -7.1775 2.00000
20 -7.0027 2.00000
21 -6.7012 2.00000
22 -6.3769 2.00001
23 -6.1696 2.00320
24 -5.9092 2.06737
25 -5.8267 1.92808
26 0.1958 0.00000
27 0.3129 0.00000
28 0.5397 0.00000
29 0.5880 0.00000
30 0.8155 0.00000
31 1.0691 0.00000
32 1.1934 0.00000
33 1.3798 0.00000
34 1.4456 0.00000
35 1.7187 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1621 2.00000
2 -23.9150 2.00000
3 -23.5447 2.00000
4 -23.2543 2.00000
5 -14.0832 2.00000
6 -13.4180 2.00000
7 -12.6192 2.00000
8 -11.5124 2.00000
9 -10.4390 2.00000
10 -9.8436 2.00000
11 -9.3349 2.00000
12 -9.2561 2.00000
13 -8.8007 2.00000
14 -8.7140 2.00000
15 -8.3497 2.00000
16 -8.0743 2.00000
17 -7.8281 2.00000
18 -7.2150 2.00000
19 -7.1772 2.00000
20 -7.0015 2.00000
21 -6.7012 2.00000
22 -6.3750 2.00001
23 -6.1701 2.00316
24 -5.9124 2.06849
25 -5.8236 1.91747
26 0.0417 0.00000
27 0.2913 0.00000
28 0.5408 0.00000
29 0.7061 0.00000
30 0.8858 0.00000
31 0.9931 0.00000
32 1.3324 0.00000
33 1.4618 0.00000
34 1.5255 0.00000
35 1.6329 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1622 2.00000
2 -23.9151 2.00000
3 -23.5446 2.00000
4 -23.2541 2.00000
5 -14.0837 2.00000
6 -13.4181 2.00000
7 -12.6177 2.00000
8 -11.5126 2.00000
9 -10.4426 2.00000
10 -9.8413 2.00000
11 -9.3352 2.00000
12 -9.2525 2.00000
13 -8.8006 2.00000
14 -8.7183 2.00000
15 -8.3488 2.00000
16 -8.0731 2.00000
17 -7.8250 2.00000
18 -7.2163 2.00000
19 -7.1774 2.00000
20 -7.0026 2.00000
21 -6.7015 2.00000
22 -6.3800 2.00001
23 -6.1672 2.00336
24 -5.9081 2.06696
25 -5.8315 1.94366
26 0.1255 0.00000
27 0.3105 0.00000
28 0.5597 0.00000
29 0.7043 0.00000
30 0.8931 0.00000
31 0.9911 0.00000
32 1.2352 0.00000
33 1.3628 0.00000
34 1.5188 0.00000
35 1.6480 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1617 2.00000
2 -23.9147 2.00000
3 -23.5443 2.00000
4 -23.2538 2.00000
5 -14.0830 2.00000
6 -13.4178 2.00000
7 -12.6190 2.00000
8 -11.5122 2.00000
9 -10.4374 2.00000
10 -9.8435 2.00000
11 -9.3375 2.00000
12 -9.2551 2.00000
13 -8.7996 2.00000
14 -8.7123 2.00000
15 -8.3494 2.00000
16 -8.0744 2.00000
17 -7.8279 2.00000
18 -7.2137 2.00000
19 -7.1766 2.00000
20 -7.0023 2.00000
21 -6.7003 2.00000
22 -6.3758 2.00001
23 -6.1698 2.00318
24 -5.9084 2.06708
25 -5.8268 1.92855
26 0.1790 0.00000
27 0.3419 0.00000
28 0.5925 0.00000
29 0.6149 0.00000
30 0.8960 0.00000
31 1.1115 0.00000
32 1.2006 0.00000
33 1.3505 0.00000
34 1.4718 0.00000
35 1.6133 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
13.679 -16.760 -0.038 -0.018 0.006 0.048 0.023 -0.008
-16.760 20.565 0.049 0.023 -0.008 -0.062 -0.029 0.010
-0.038 0.049 -10.253 0.019 -0.050 12.665 -0.026 0.066
-0.018 0.023 0.019 -10.248 0.060 -0.026 12.658 -0.080
0.006 -0.008 -0.050 0.060 -10.337 0.066 -0.080 12.778
0.048 -0.062 12.665 -0.026 0.066 -15.565 0.035 -0.089
0.023 -0.029 -0.026 12.658 -0.080 0.035 -15.555 0.107
-0.008 0.010 0.066 -0.080 12.778 -0.089 0.107 -15.715
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.133 0.063 -0.022 0.054 0.026 -0.009
0.577 0.140 0.124 0.059 -0.021 0.024 0.012 -0.004
0.133 0.124 2.285 -0.041 0.101 0.290 -0.027 0.068
0.063 0.059 -0.041 2.281 -0.120 -0.027 0.283 -0.082
-0.022 -0.021 0.101 -0.120 2.458 0.068 -0.082 0.406
0.054 0.024 0.290 -0.027 0.068 0.041 -0.008 0.019
0.026 0.012 -0.027 0.283 -0.082 -0.008 0.041 -0.023
-0.009 -0.004 0.068 -0.082 0.406 0.019 -0.023 0.075
------------------------ 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 116.45067 1080.17150 -245.06695 -36.09721 -147.98604 -634.25764
Hartree 871.53278 1481.77496 572.04735 -17.46409 -85.97269 -463.22012
E(xc) -204.44432 -203.48414 -204.55386 -0.08158 -0.23792 -0.34762
Local -1576.04148 -3107.15023 -918.85841 45.02851 223.01630 1087.78076
n-local 15.75324 15.24929 16.76584 -0.76218 0.06070 0.38871
augment 7.92893 6.29333 7.92469 0.66353 0.58869 0.22335
Kinetic 759.26602 716.37277 761.35012 8.91554 10.41392 8.82768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0211065 -3.2394520 -2.8581696 0.2025337 -0.1170386 -0.6048634
in kB -3.2381710 -5.1901765 -4.5792945 0.3244949 -0.1875166 -0.9690984
external PRESSURE = -4.3358807 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
-----------------------------------------------------------------------------------------------
-.484E+02 0.175E+03 0.642E+02 0.510E+02 -.190E+03 -.717E+02 -.265E+01 0.157E+02 0.747E+01 -.465E-04 -.219E-03 0.417E-04
-.527E+02 -.514E+02 0.994E+02 0.391E+02 0.494E+02 -.103E+03 0.136E+02 0.184E+01 0.361E+01 0.215E-04 0.218E-04 -.222E-04
0.663E+02 0.797E+02 -.164E+03 -.630E+02 -.855E+02 0.180E+03 -.338E+01 0.588E+01 -.153E+02 -.190E-03 -.144E-03 -.711E-04
0.532E+02 -.130E+03 0.384E+02 -.247E+02 0.113E+03 -.504E+02 -.286E+02 0.161E+02 0.121E+02 0.639E-04 0.299E-04 0.203E-03
0.961E+02 0.150E+03 0.264E+01 -.983E+02 -.152E+03 -.267E+01 0.219E+01 0.271E+01 -.152E-01 -.347E-03 -.421E-03 0.189E-05
-.162E+03 0.632E+02 0.394E+02 0.166E+03 -.642E+02 -.399E+02 -.364E+01 0.126E+01 0.448E+00 0.323E-03 0.243E-03 -.185E-03
0.891E+02 -.691E+02 -.153E+03 -.904E+02 0.712E+02 0.155E+03 0.132E+01 -.231E+01 -.233E+01 -.104E-03 0.265E-03 0.770E-04
-.530E+02 -.144E+03 0.493E+02 0.538E+02 0.148E+03 -.497E+02 -.542E+00 -.453E+01 0.255E+00 -.502E-04 0.738E-05 0.334E-04
0.458E+01 0.444E+02 -.254E+02 -.430E+01 -.471E+02 0.271E+02 -.278E+00 0.265E+01 -.173E+01 -.331E-04 -.533E-04 -.213E-04
0.415E+02 0.193E+02 0.297E+02 -.437E+02 -.195E+02 -.317E+02 0.229E+01 0.243E+00 0.209E+01 -.155E-04 -.466E-04 0.944E-05
-.297E+02 0.220E+02 0.405E+02 0.309E+02 -.232E+02 -.432E+02 -.124E+01 0.116E+01 0.268E+01 0.325E-04 -.471E-04 0.111E-05
-.440E+02 0.762E+01 -.275E+02 0.460E+02 -.758E+01 0.297E+02 -.210E+01 0.519E-01 -.227E+01 0.398E-04 -.233E-04 -.217E-04
0.464E+02 -.861E+01 -.221E+02 -.494E+02 0.879E+01 0.227E+02 0.306E+01 -.169E+00 -.664E+00 -.490E-05 -.600E-05 0.936E-05
-.148E+02 -.199E+02 -.461E+02 0.165E+02 0.209E+02 0.485E+02 -.185E+01 -.958E+00 -.241E+01 -.172E-04 0.260E-04 -.758E-06
0.179E+02 -.368E+02 0.115E+02 -.211E+02 0.386E+02 -.112E+02 0.278E+01 -.157E+01 -.473E+00 0.319E-04 0.504E-04 0.104E-04
-.179E+02 -.198E+02 0.388E+02 0.191E+02 0.205E+02 -.417E+02 -.105E+01 -.625E+00 0.286E+01 -.133E-04 0.442E-04 0.254E-04
-.319E+02 -.262E+02 -.204E+02 0.341E+02 0.273E+02 0.227E+02 -.198E+01 -.105E+01 -.220E+01 -.495E-04 0.279E-04 -.301E-04
0.573E+02 -.848E+02 0.374E+02 -.615E+02 0.915E+02 -.407E+02 0.403E+01 -.665E+01 0.339E+01 0.250E-04 0.301E-04 0.216E-04
-----------------------------------------------------------------------------------------------
0.180E+02 -.298E+02 -.749E+01 0.497E-13 0.156E-12 0.000E+00 -.180E+02 0.298E+02 0.748E+01 -.334E-03 -.214E-03 0.825E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65914 2.48964 4.87573 -0.022237 0.067581 -0.006187
5.39249 4.97986 4.12183 0.059811 -0.115434 0.031683
2.99118 3.52705 6.76781 -0.097051 0.109338 0.099375
2.95107 5.91709 5.69108 0.033591 -0.090339 0.089690
3.25961 2.30697 5.71539 -0.072925 -0.081305 -0.041285
5.90319 3.45366 4.42783 0.108692 0.187804 -0.052085
2.56553 5.09288 7.06676 0.101563 -0.178578 -0.114390
5.56051 6.61412 3.98574 0.265900 -0.277855 -0.079742
3.38524 1.06291 6.51813 -0.007447 -0.041321 0.002434
2.15195 2.19384 4.71637 0.035644 0.054494 0.078798
6.48603 2.90248 3.17430 -0.029949 -0.057321 0.002777
6.91995 3.44115 5.52847 -0.078052 0.091431 -0.057953
1.10945 5.18166 7.38037 0.037458 0.008626 -0.005435
3.42046 5.54599 8.19735 -0.086723 0.001387 0.000648
4.29450 7.32487 4.17777 -0.337706 0.158883 -0.103322
6.07248 6.91403 2.62059 0.089531 0.031613 -0.060363
6.50474 7.10512 5.01635 0.200601 0.059448 0.108749
2.47334 6.67186 5.32870 -0.200700 0.071549 0.106607
-----------------------------------------------------------------------------------
total drift: 0.017648 0.009976 -0.006504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2463594082 eV
energy without entropy= -90.2731613817 energy(sigma->0) = -90.25529340
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.231 2.978 0.004 4.214
3 1.233 2.980 0.005 4.218
4 1.240 2.965 0.010 4.215
5 0.670 0.957 0.311 1.938
6 0.668 0.955 0.312 1.935
7 0.672 0.955 0.299 1.926
8 0.688 0.986 0.207 1.880
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.788
User time (sec): 158.984
System time (sec): 0.804
Elapsed time (sec): 159.908
Maximum memory used (kb): 892172.
Average memory used (kb): N/A
Minor page faults: 142906
Major page faults: 0
Voluntary context switches: 3388