./iterations/neb0_image05_iter251_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 08:13:18
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 0.471 0.260 0.490- 6 1.64 5 1.65
2 0.586 0.503 0.518- 6 1.64 8 1.66
3 0.261 0.365 0.623- 5 1.63 7 1.65
4 0.170 0.603 0.528- 18 0.97 7 1.66
5 0.324 0.229 0.559- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.609 0.347 0.472- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.237 0.524 0.658- 14 1.48 13 1.50 3 1.65 4 1.66
8 0.576 0.657 0.456- 17 1.49 15 1.49 16 1.50 2 1.66
9 0.339 0.128 0.668- 5 1.50
10 0.236 0.182 0.449- 5 1.49
11 0.648 0.340 0.328- 6 1.49
12 0.715 0.288 0.557- 6 1.48
13 0.136 0.534 0.768- 7 1.50
14 0.365 0.590 0.696- 7 1.48
15 0.519 0.751 0.556- 8 1.49
16 0.482 0.651 0.338- 8 1.50
17 0.710 0.708 0.417- 8 1.49
18 0.227 0.613 0.449- 4 0.97
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)
0.471250460 0.260009560 0.490072040
0.585603290 0.502898090 0.518043390
0.261329160 0.365257560 0.622954300
0.170299960 0.603276590 0.527987680
0.324468830 0.229138520 0.558775830
0.609026440 0.346912520 0.471954800
0.237030080 0.524486950 0.658010990
0.575540380 0.656646540 0.455552900
0.339233320 0.128259330 0.668303930
0.236360110 0.181697130 0.448766530
0.648065160 0.339645670 0.328019690
0.714752600 0.288153650 0.557334740
0.135691220 0.533609630 0.768393090
0.364512700 0.589827190 0.696337660
0.518895260 0.751144360 0.556090670
0.481600650 0.650662400 0.338143910
0.709662960 0.707710070 0.417007650
0.226763460 0.613182360 0.449308370
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)
0.47125046 0.26000956 0.49007204
0.58560329 0.50289809 0.51804339
0.26132916 0.36525756 0.62295430
0.17029996 0.60327659 0.52798768
0.32446883 0.22913852 0.55877583
0.60902644 0.34691252 0.47195480
0.23703008 0.52448695 0.65801099
0.57554038 0.65664654 0.45555290
0.33923332 0.12825933 0.66830393
0.23636011 0.18169713 0.44876653
0.64806516 0.33964567 0.32801969
0.71475260 0.28815365 0.55733474
0.13569122 0.53360963 0.76839309
0.36451270 0.58982719 0.69633766
0.51889526 0.75114436 0.55609067
0.48160065 0.65066240 0.33814391
0.70966296 0.70771007 0.41700765
0.22676346 0.61318236 0.44930837
position of ions in cartesian coordinates (Angst):
4.71250460 2.60009560 4.90072040
5.85603290 5.02898090 5.18043390
2.61329160 3.65257560 6.22954300
1.70299960 6.03276590 5.27987680
3.24468830 2.29138520 5.58775830
6.09026440 3.46912520 4.71954800
2.37030080 5.24486950 6.58010990
5.75540380 6.56646540 4.55552900
3.39233320 1.28259330 6.68303930
2.36360110 1.81697130 4.48766530
6.48065160 3.39645670 3.28019690
7.14752600 2.88153650 5.57334740
1.35691220 5.33609630 7.68393090
3.64512700 5.89827190 6.96337660
5.18895260 7.51144360 5.56090670
4.81600650 6.50662400 3.38143910
7.09662960 7.07710070 4.17007650
2.26763460 6.13182360 4.49308370
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4059 (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 : 624
total energy-change (2. order) : 0.3669813E+03 (-0.1429724E+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 = 899.52716009
-Hartree energ DENC = -2695.60064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80977801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00335421
eigenvalues EBANDS = -269.48318123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.98128881 eV
energy without entropy = 366.97793460 energy(sigma->0) = 366.98017074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3630938E+03 (-0.3489000E+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 = 899.52716009
-Hartree energ DENC = -2695.60064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80977801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00245861
eigenvalues EBANDS = -632.57607966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88749478 eV
energy without entropy = 3.88503617 energy(sigma->0) = 3.88667524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9950845E+02 (-0.9916538E+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 = 899.52716009
-Hartree energ DENC = -2695.60064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80977801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01705641
eigenvalues EBANDS = -732.09912451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62095227 eV
energy without entropy = -95.63800868 energy(sigma->0) = -95.62663774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4494435E+01 (-0.4483689E+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 = 899.52716009
-Hartree energ DENC = -2695.60064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80977801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02166302
eigenvalues EBANDS = -736.59816657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11538772 eV
energy without entropy = -100.13705074 energy(sigma->0) = -100.12260872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8573495E-01 (-0.8569261E-01)
number of electron 50.0000111 magnetization
augmentation part 2.6712510 magnetization
Broyden mixing:
rms(total) = 0.22111E+01 rms(broyden)= 0.22100E+01
rms(prec ) = 0.27226E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2695.60064025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80977801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02134748
eigenvalues EBANDS = -736.68358598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20112267 eV
energy without entropy = -100.22247015 energy(sigma->0) = -100.20823849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8597957E+01 (-0.3116008E+01)
number of electron 50.0000094 magnetization
augmentation part 2.1046105 magnetization
Broyden mixing:
rms(total) = 0.11625E+01 rms(broyden)= 0.11621E+01
rms(prec ) = 0.12963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2798.22927735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55797949
PAW double counting = 3088.65821224 -3027.06205618
entropy T*S EENTRO = 0.02595725
eigenvalues EBANDS = -630.71629230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60316556 eV
energy without entropy = -91.62912281 energy(sigma->0) = -91.61181798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8139845E+00 (-0.1750296E+00)
number of electron 50.0000093 magnetization
augmentation part 2.0214125 magnetization
Broyden mixing:
rms(total) = 0.48191E+00 rms(broyden)= 0.48185E+00
rms(prec ) = 0.58791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
1.1331 1.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2823.82912252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60960770
PAW double counting = 4674.67216711 -4613.17044661
entropy T*S EENTRO = 0.02430802
eigenvalues EBANDS = -606.25800603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78918105 eV
energy without entropy = -90.81348907 energy(sigma->0) = -90.79728373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3761455E+00 (-0.5381472E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0429780 magnetization
Broyden mixing:
rms(total) = 0.16664E+00 rms(broyden)= 0.16663E+00
rms(prec ) = 0.22831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1950 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2839.05138359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85352201
PAW double counting = 5386.89364625 -5325.39886141
entropy T*S EENTRO = 0.02365093
eigenvalues EBANDS = -591.89592103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41303555 eV
energy without entropy = -90.43668648 energy(sigma->0) = -90.42091920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8757516E-01 (-0.1280616E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0460174 magnetization
Broyden mixing:
rms(total) = 0.43413E-01 rms(broyden)= 0.43386E-01
rms(prec ) = 0.88255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
2.3703 1.1070 1.1070 1.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2854.88150818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86333709
PAW double counting = 5683.50676110 -5622.06991390
entropy T*S EENTRO = 0.02597367
eigenvalues EBANDS = -576.93242146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32546039 eV
energy without entropy = -90.35143406 energy(sigma->0) = -90.33411828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8822761E-02 (-0.3993787E-02)
number of electron 50.0000092 magnetization
augmentation part 2.0361676 magnetization
Broyden mixing:
rms(total) = 0.30715E-01 rms(broyden)= 0.30701E-01
rms(prec ) = 0.56159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
2.2188 2.2188 0.9266 1.1249 1.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2862.99367863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20511774
PAW double counting = 5717.58494207 -5656.16241349
entropy T*S EENTRO = 0.02610540
eigenvalues EBANDS = -569.13902201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31663763 eV
energy without entropy = -90.34274303 energy(sigma->0) = -90.32533943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3002856E-02 (-0.5744973E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0384356 magnetization
Broyden mixing:
rms(total) = 0.13666E-01 rms(broyden)= 0.13660E-01
rms(prec ) = 0.35049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
2.6338 2.0266 1.0704 1.0704 1.1912 1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2864.44141080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17568786
PAW double counting = 5669.54012461 -5608.08642135
entropy T*S EENTRO = 0.02539692
eigenvalues EBANDS = -567.69532900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31964049 eV
energy without entropy = -90.34503740 energy(sigma->0) = -90.32810612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2615645E-02 (-0.4828008E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0410023 magnetization
Broyden mixing:
rms(total) = 0.11484E-01 rms(broyden)= 0.11476E-01
rms(prec ) = 0.24237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6712 2.6712 0.9668 1.1602 1.1602 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2867.18117132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25801510
PAW double counting = 5668.90206080 -5607.43898637
entropy T*S EENTRO = 0.02568338
eigenvalues EBANDS = -565.05016902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32225613 eV
energy without entropy = -90.34793952 energy(sigma->0) = -90.33081726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.3382897E-02 (-0.9507428E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0409038 magnetization
Broyden mixing:
rms(total) = 0.91397E-02 rms(broyden)= 0.91352E-02
rms(prec ) = 0.16983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6245
3.4165 2.5850 1.7538 1.1459 1.1459 0.9029 1.0228 1.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2868.36277255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24503594
PAW double counting = 5646.59756939 -5585.12675461
entropy T*S EENTRO = 0.02517902
eigenvalues EBANDS = -563.86620749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32563903 eV
energy without entropy = -90.35081805 energy(sigma->0) = -90.33403203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3584737E-02 (-0.2091644E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0382564 magnetization
Broyden mixing:
rms(total) = 0.77535E-02 rms(broyden)= 0.77465E-02
rms(prec ) = 0.11889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
4.1464 2.5456 2.2241 0.9532 1.0739 1.0739 1.0472 1.0472 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2869.83321251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28561237
PAW double counting = 5659.68809127 -5598.22094695
entropy T*S EENTRO = 0.02564215
eigenvalues EBANDS = -562.43672138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32922377 eV
energy without entropy = -90.35486591 energy(sigma->0) = -90.33777115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1399559E-02 (-0.3191527E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0385585 magnetization
Broyden mixing:
rms(total) = 0.57259E-02 rms(broyden)= 0.57249E-02
rms(prec ) = 0.86080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6146
4.3589 2.4850 2.4850 1.1337 1.1337 0.9591 1.0282 1.0282 0.7670 0.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2870.26553707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29214750
PAW double counting = 5661.29656144 -5599.82811421
entropy T*S EENTRO = 0.02565085
eigenvalues EBANDS = -562.01364313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33062332 eV
energy without entropy = -90.35627418 energy(sigma->0) = -90.33917361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2246479E-02 (-0.1191982E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0403836 magnetization
Broyden mixing:
rms(total) = 0.41084E-02 rms(broyden)= 0.41017E-02
rms(prec ) = 0.59788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
5.8095 2.6973 2.6973 1.6885 1.0517 1.0517 1.0303 1.0303 0.8437 0.8304
0.8304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2870.32278179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28365042
PAW double counting = 5659.54062281 -5598.07044967
entropy T*S EENTRO = 0.02545513
eigenvalues EBANDS = -561.95167798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33286980 eV
energy without entropy = -90.35832493 energy(sigma->0) = -90.34135485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1103502E-02 (-0.1962662E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0400485 magnetization
Broyden mixing:
rms(total) = 0.39560E-02 rms(broyden)= 0.39553E-02
rms(prec ) = 0.51339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7367
6.1311 2.8653 2.4828 1.8247 1.0867 1.0867 1.0090 1.0090 0.9060 0.7887
0.8254 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2870.43252402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28104426
PAW double counting = 5659.47900964 -5598.00989915
entropy T*S EENTRO = 0.02542819
eigenvalues EBANDS = -561.83934351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33397331 eV
energy without entropy = -90.35940150 energy(sigma->0) = -90.34244937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2312863E-03 (-0.5994662E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0401031 magnetization
Broyden mixing:
rms(total) = 0.23492E-02 rms(broyden)= 0.23487E-02
rms(prec ) = 0.31674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8224
6.7292 3.1866 2.3654 2.1013 1.4827 0.9584 0.9584 1.0500 1.0500 1.0429
1.0429 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2870.37530281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27631162
PAW double counting = 5658.55716335 -5597.08691558
entropy T*S EENTRO = 0.02547037
eigenvalues EBANDS = -561.89324282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33420459 eV
energy without entropy = -90.35967496 energy(sigma->0) = -90.34269471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) :-0.4809259E-03 (-0.1664468E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0395276 magnetization
Broyden mixing:
rms(total) = 0.11197E-02 rms(broyden)= 0.11168E-02
rms(prec ) = 0.14857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7664
7.0360 3.2853 2.3477 2.3477 1.0076 1.0076 1.2019 1.0855 1.0855 0.9279
0.9279 0.8632 0.8632 0.7421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2870.39914682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27684554
PAW double counting = 5660.86075495 -5599.39084959
entropy T*S EENTRO = 0.02552505
eigenvalues EBANDS = -561.87012593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33468552 eV
energy without entropy = -90.36021057 energy(sigma->0) = -90.34319387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.4364281E-04 (-0.1838139E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0395892 magnetization
Broyden mixing:
rms(total) = 0.10678E-02 rms(broyden)= 0.10676E-02
rms(prec ) = 0.13778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7828
7.2152 3.4221 2.5009 2.5009 1.5143 1.0272 1.0272 0.9538 0.9538 0.9946
0.9946 1.0062 1.0062 0.8885 0.7369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2870.38085877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27562478
PAW double counting = 5660.17731816 -5598.70709819
entropy T*S EENTRO = 0.02553022
eigenvalues EBANDS = -561.88755664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33472916 eV
energy without entropy = -90.36025938 energy(sigma->0) = -90.34323923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.7977703E-04 (-0.1676203E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0395914 magnetization
Broyden mixing:
rms(total) = 0.78385E-03 rms(broyden)= 0.78339E-03
rms(prec ) = 0.10447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
7.5124 3.9111 2.5352 2.5352 1.7199 1.0683 1.0683 1.0856 1.0856 1.0341
1.0341 0.8127 0.8127 0.8987 0.8066 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2870.38974286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27641934
PAW double counting = 5660.25476139 -5598.78478622
entropy T*S EENTRO = 0.02554848
eigenvalues EBANDS = -561.87932035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33480894 eV
energy without entropy = -90.36035742 energy(sigma->0) = -90.34332510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2588470E-04 (-0.5841746E-06)
number of electron 50.0000092 magnetization
augmentation part 2.0395143 magnetization
Broyden mixing:
rms(total) = 0.60632E-03 rms(broyden)= 0.60608E-03
rms(prec ) = 0.77515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
7.6136 4.2280 2.5691 2.5691 1.8084 1.0560 1.0560 0.9358 0.9358 1.0720
1.0720 0.9741 0.9741 0.9549 0.8510 0.8510 0.7906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2870.39063193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27674422
PAW double counting = 5660.19067504 -5598.72092697
entropy T*S EENTRO = 0.02552979
eigenvalues EBANDS = -561.87853625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33483482 eV
energy without entropy = -90.36036461 energy(sigma->0) = -90.34334475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.9280099E-05 (-0.2586636E-06)
number of electron 50.0000092 magnetization
augmentation part 2.0395143 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.52716009
-Hartree energ DENC = -2870.38808777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27676837
PAW double counting = 5660.09770852 -5598.62794151
entropy T*S EENTRO = 0.02552780
eigenvalues EBANDS = -561.88113080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33484410 eV
energy without entropy = -90.36037190 energy(sigma->0) = -90.34335337
--------------------------------------------------------------------------------------------------------
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 -79.7490 2 -79.7728 3 -79.5793 4 -79.4114 5 -93.1736
6 -93.1901 7 -92.8391 8 -92.9235 9 -39.7413 10 -39.7064
11 -39.7433 12 -39.7508 13 -39.3483 14 -39.3782 15 -39.8220
16 -39.8793 17 -39.8876 18 -43.7608
E-fermi : -5.7971 XC(G=0): -2.6427 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1598 2.00000
2 -23.9192 2.00000
3 -23.6251 2.00000
4 -23.2847 2.00000
5 -14.1107 2.00000
6 -13.4013 2.00000
7 -12.5009 2.00000
8 -11.5716 2.00000
9 -10.5759 2.00000
10 -9.6712 2.00000
11 -9.5792 2.00000
12 -9.2553 2.00000
13 -8.9062 2.00000
14 -8.7451 2.00000
15 -8.4344 2.00000
16 -8.0481 2.00000
17 -7.8062 2.00000
18 -7.7047 2.00000
19 -7.2360 2.00000
20 -6.8620 2.00000
21 -6.7158 2.00000
22 -6.5758 2.00000
23 -6.2931 2.00253
24 -6.0011 2.05416
25 -5.9447 1.94483
26 -0.1027 0.00000
27 0.0685 0.00000
28 0.3478 0.00000
29 0.5889 0.00000
30 0.6744 0.00000
31 1.3295 0.00000
32 1.4059 0.00000
33 1.5305 0.00000
34 1.6856 0.00000
35 1.7477 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1603 2.00000
2 -23.9198 2.00000
3 -23.6255 2.00000
4 -23.2852 2.00000
5 -14.1109 2.00000
6 -13.4018 2.00000
7 -12.5015 2.00000
8 -11.5715 2.00000
9 -10.5768 2.00000
10 -9.6701 2.00000
11 -9.5785 2.00000
12 -9.2548 2.00000
13 -8.9110 2.00000
14 -8.7463 2.00000
15 -8.4337 2.00000
16 -8.0539 2.00000
17 -7.8036 2.00000
18 -7.7003 2.00000
19 -7.2381 2.00000
20 -6.8655 2.00000
21 -6.7160 2.00000
22 -6.5777 2.00000
23 -6.2941 2.00248
24 -6.0008 2.05393
25 -5.9467 1.95115
26 -0.0304 0.00000
27 0.2222 0.00000
28 0.3321 0.00000
29 0.5702 0.00000
30 0.8289 0.00000
31 0.9187 0.00000
32 1.2580 0.00000
33 1.5472 0.00000
34 1.6113 0.00000
35 1.7010 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1603 2.00000
2 -23.9197 2.00000
3 -23.6257 2.00000
4 -23.2852 2.00000
5 -14.1106 2.00000
6 -13.4019 2.00000
7 -12.5023 2.00000
8 -11.5715 2.00000
9 -10.5724 2.00000
10 -9.6793 2.00000
11 -9.5771 2.00000
12 -9.2546 2.00000
13 -8.9041 2.00000
14 -8.7468 2.00000
15 -8.4377 2.00000
16 -8.0543 2.00000
17 -7.8066 2.00000
18 -7.7010 2.00000
19 -7.2365 2.00000
20 -6.8581 2.00000
21 -6.7199 2.00000
22 -6.5751 2.00000
23 -6.2960 2.00237
24 -6.0005 2.05359
25 -5.9423 1.93748
26 -0.0846 0.00000
27 0.1480 0.00000
28 0.5304 0.00000
29 0.5357 0.00000
30 0.6404 0.00000
31 1.0276 0.00000
32 1.3386 0.00000
33 1.4800 0.00000
34 1.6251 0.00000
35 1.7105 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1603 2.00000
2 -23.9198 2.00000
3 -23.6256 2.00000
4 -23.2853 2.00000
5 -14.1109 2.00000
6 -13.4016 2.00000
7 -12.5014 2.00000
8 -11.5722 2.00000
9 -10.5761 2.00000
10 -9.6714 2.00000
11 -9.5796 2.00000
12 -9.2557 2.00000
13 -8.9067 2.00000
14 -8.7457 2.00000
15 -8.4350 2.00000
16 -8.0487 2.00000
17 -7.8067 2.00000
18 -7.7054 2.00000
19 -7.2367 2.00000
20 -6.8630 2.00000
21 -6.7162 2.00000
22 -6.5766 2.00000
23 -6.2939 2.00248
24 -6.0018 2.05483
25 -5.9454 1.94728
26 -0.1037 0.00000
27 0.0780 0.00000
28 0.4712 0.00000
29 0.6601 0.00000
30 0.7307 0.00000
31 0.9416 0.00000
32 1.3848 0.00000
33 1.4822 0.00000
34 1.6244 0.00000
35 1.6806 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1602 2.00000
2 -23.9197 2.00000
3 -23.6257 2.00000
4 -23.2852 2.00000
5 -14.1106 2.00000
6 -13.4020 2.00000
7 -12.5023 2.00000
8 -11.5710 2.00000
9 -10.5729 2.00000
10 -9.6778 2.00000
11 -9.5759 2.00000
12 -9.2537 2.00000
13 -8.9083 2.00000
14 -8.7475 2.00000
15 -8.4363 2.00000
16 -8.0596 2.00000
17 -7.8036 2.00000
18 -7.6960 2.00000
19 -7.2378 2.00000
20 -6.8604 2.00000
21 -6.7194 2.00000
22 -6.5762 2.00000
23 -6.2962 2.00236
24 -5.9992 2.05241
25 -5.9439 1.94257
26 -0.0054 0.00000
27 0.2560 0.00000
28 0.4900 0.00000
29 0.6177 0.00000
30 0.7111 0.00000
31 1.0452 0.00000
32 1.2275 0.00000
33 1.2811 0.00000
34 1.4054 0.00000
35 1.5561 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1601 2.00000
2 -23.9197 2.00000
3 -23.6255 2.00000
4 -23.2853 2.00000
5 -14.1106 2.00000
6 -13.4019 2.00000
7 -12.5023 2.00000
8 -11.5716 2.00000
9 -10.5723 2.00000
10 -9.6792 2.00000
11 -9.5771 2.00000
12 -9.2545 2.00000
13 -8.9041 2.00000
14 -8.7469 2.00000
15 -8.4378 2.00000
16 -8.0542 2.00000
17 -7.8065 2.00000
18 -7.7008 2.00000
19 -7.2365 2.00000
20 -6.8582 2.00000
21 -6.7195 2.00000
22 -6.5753 2.00000
23 -6.2961 2.00237
24 -6.0004 2.05350
25 -5.9424 1.93752
26 -0.0836 0.00000
27 0.1249 0.00000
28 0.5477 0.00000
29 0.7190 0.00000
30 0.8190 0.00000
31 0.9817 0.00000
32 1.1011 0.00000
33 1.3560 0.00000
34 1.4206 0.00000
35 1.6010 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1602 2.00000
2 -23.9199 2.00000
3 -23.6255 2.00000
4 -23.2852 2.00000
5 -14.1109 2.00000
6 -13.4017 2.00000
7 -12.5014 2.00000
8 -11.5715 2.00000
9 -10.5768 2.00000
10 -9.6700 2.00000
11 -9.5785 2.00000
12 -9.2548 2.00000
13 -8.9109 2.00000
14 -8.7464 2.00000
15 -8.4338 2.00000
16 -8.0539 2.00000
17 -7.8036 2.00000
18 -7.7001 2.00000
19 -7.2379 2.00000
20 -6.8656 2.00000
21 -6.7158 2.00000
22 -6.5776 2.00000
23 -6.2941 2.00247
24 -6.0007 2.05383
25 -5.9467 1.95111
26 -0.0319 0.00000
27 0.1896 0.00000
28 0.4663 0.00000
29 0.5927 0.00000
30 0.9346 0.00000
31 1.0097 0.00000
32 1.0972 0.00000
33 1.2892 0.00000
34 1.5197 0.00000
35 1.6234 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1597 2.00000
2 -23.9194 2.00000
3 -23.6253 2.00000
4 -23.2849 2.00000
5 -14.1105 2.00000
6 -13.4018 2.00000
7 -12.5021 2.00000
8 -11.5706 2.00000
9 -10.5725 2.00000
10 -9.6775 2.00000
11 -9.5757 2.00000
12 -9.2533 2.00000
13 -8.9080 2.00000
14 -8.7471 2.00000
15 -8.4362 2.00000
16 -8.0592 2.00000
17 -7.8029 2.00000
18 -7.6955 2.00000
19 -7.2373 2.00000
20 -6.8601 2.00000
21 -6.7184 2.00000
22 -6.5757 2.00000
23 -6.2956 2.00239
24 -5.9987 2.05194
25 -5.9433 1.94040
26 0.0007 0.00000
27 0.2016 0.00000
28 0.5336 0.00000
29 0.7384 0.00000
30 0.8992 0.00000
31 1.0697 0.00000
32 1.1677 0.00000
33 1.2233 0.00000
34 1.2706 0.00000
35 1.4874 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
13.691 -16.777 -0.027 -0.024 0.002 0.034 0.030 -0.002
-16.777 20.587 0.034 0.031 -0.002 -0.043 -0.039 0.003
-0.027 0.034 -10.264 0.012 -0.056 12.682 -0.016 0.075
-0.024 0.031 0.012 -10.249 0.042 -0.016 12.661 -0.057
0.002 -0.002 -0.056 0.042 -10.367 0.075 -0.057 12.819
0.034 -0.043 12.682 -0.016 0.075 -15.588 0.021 -0.100
0.030 -0.039 -0.016 12.661 -0.057 0.021 -15.560 0.076
-0.002 0.003 0.075 -0.057 12.819 -0.100 0.076 -15.773
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.097 0.081 -0.007 0.039 0.033 -0.003
0.575 0.139 0.088 0.078 -0.007 0.017 0.015 -0.002
0.097 0.088 2.273 -0.025 0.111 0.284 -0.016 0.076
0.081 0.078 -0.025 2.248 -0.083 -0.016 0.263 -0.059
-0.007 -0.007 0.111 -0.083 2.492 0.076 -0.059 0.428
0.039 0.017 0.284 -0.016 0.076 0.040 -0.005 0.022
0.033 0.015 -0.016 0.263 -0.059 -0.005 0.035 -0.016
-0.003 -0.002 0.076 -0.059 0.428 0.022 -0.016 0.082
------------------------ 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 684.63266 943.72849 -728.83596 -62.38253 -43.23081 -356.42672
Hartree 1357.29168 1390.29753 122.77610 -41.08763 -26.15990 -237.85764
E(xc) -204.01717 -203.43964 -204.17920 -0.06356 -0.05361 -0.37675
Local -2624.41133 -2894.83378 23.67925 101.18046 66.21065 576.95232
n-local 16.13381 16.11785 16.75130 0.52082 -0.05207 0.29026
augment 7.54552 7.00292 7.21786 0.02187 0.18522 0.90066
Kinetic 752.18624 729.41094 751.36185 1.57538 2.92797 16.69825
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1055279 -4.1826345 -3.6957457 -0.2351907 -0.1725551 0.1803899
in kB -4.9756064 -6.7013222 -5.9212399 -0.3768171 -0.2764639 0.2890166
external PRESSURE = -5.8660562 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
-----------------------------------------------------------------------------------------------
-.443E+02 0.158E+03 0.792E+02 0.451E+02 -.169E+03 -.891E+02 -.853E+00 0.110E+02 0.100E+02 -.537E-03 -.309E-03 -.700E-05
-.968E+02 -.711E+02 -.587E+02 0.943E+02 0.721E+02 0.798E+02 0.254E+01 -.697E+00 -.211E+02 0.149E-03 -.581E-03 0.256E-02
0.107E+03 0.678E+02 -.102E+03 -.115E+03 -.711E+02 0.108E+03 0.850E+01 0.324E+01 -.592E+01 0.664E-03 -.131E-02 0.413E-03
0.151E+03 -.133E+03 0.632E+02 -.188E+03 0.144E+03 -.559E+02 0.365E+02 -.109E+02 -.731E+01 -.170E-03 0.200E-03 0.151E-03
0.724E+02 0.163E+03 -.829E+01 -.743E+02 -.165E+03 0.819E+01 0.212E+01 0.258E+01 0.691E-01 0.257E-03 -.306E-03 0.371E-03
-.147E+03 0.696E+02 0.587E+02 0.151E+03 -.709E+02 -.599E+02 -.349E+01 0.120E+01 0.117E+01 -.357E-03 0.201E-02 0.798E-03
0.255E+02 -.737E+02 -.143E+03 -.247E+02 0.769E+02 0.145E+03 -.117E+01 -.317E+01 -.216E+01 -.216E-03 -.338E-03 -.328E-03
-.333E+02 -.141E+03 0.580E+02 0.330E+02 0.144E+03 -.593E+02 0.538E-01 -.358E+01 0.143E+01 0.667E-04 -.217E-02 0.855E-03
0.232E+01 0.393E+02 -.341E+02 -.199E+01 -.413E+02 0.362E+02 -.294E+00 0.210E+01 -.230E+01 0.496E-04 -.466E-04 0.155E-03
0.319E+02 0.282E+02 0.328E+02 -.338E+02 -.292E+02 -.352E+02 0.188E+01 0.994E+00 0.237E+01 0.146E-03 0.108E-04 0.155E-04
-.235E+02 0.103E+02 0.481E+02 0.242E+02 -.105E+02 -.511E+02 -.829E+00 0.189E+00 0.302E+01 -.149E-04 0.163E-04 -.926E-04
-.404E+02 0.238E+02 -.205E+02 0.428E+02 -.251E+02 0.225E+02 -.231E+01 0.128E+01 -.185E+01 -.525E-04 0.170E-03 0.118E-03
0.298E+02 -.892E+01 -.436E+02 -.317E+02 0.909E+01 0.456E+02 0.210E+01 -.197E+00 -.230E+01 -.189E-03 -.428E-04 0.217E-03
-.222E+02 -.284E+02 -.344E+02 0.251E+02 0.297E+02 0.352E+02 -.272E+01 -.144E+01 -.836E+00 0.280E-03 0.623E-04 0.885E-04
0.210E+01 -.360E+02 -.196E+02 -.329E+01 0.379E+02 0.218E+02 0.118E+01 -.201E+01 -.210E+01 -.799E-04 0.688E-04 0.142E-03
0.134E+02 -.163E+02 0.410E+02 -.151E+02 0.162E+02 -.434E+02 0.185E+01 0.118E+00 0.235E+01 -.421E-04 -.600E-04 -.103E-03
-.330E+02 -.244E+02 0.155E+02 0.359E+02 0.255E+02 -.165E+02 -.286E+01 -.111E+01 0.786E+00 0.334E-04 -.988E-04 -.730E-04
-.321E+02 -.260E+02 0.858E+02 0.366E+02 0.270E+02 -.924E+02 -.453E+01 -.953E+00 0.674E+01 -.149E-03 -.605E-04 0.253E-03
-----------------------------------------------------------------------------------------------
-.377E+02 0.139E+01 0.180E+02 0.497E-13 -.746E-13 -.426E-13 0.377E+02 -.136E+01 -.180E+02 -.162E-03 -.279E-02 0.553E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71250 2.60010 4.90072 -0.072424 -0.085132 0.095200
5.85603 5.02898 5.18043 0.084771 0.283029 -0.070012
2.61329 3.65258 6.22954 0.008382 0.030574 0.152293
1.70300 6.03277 5.27988 0.062360 -0.085437 -0.004580
3.24469 2.29139 5.58776 0.164467 0.280094 -0.032392
6.09026 3.46913 4.71955 -0.071009 -0.099469 -0.057973
2.37030 5.24487 6.58011 -0.393130 0.014295 0.063283
5.75540 6.56647 4.55553 -0.198401 -0.159534 0.041839
3.39233 1.28259 6.68304 0.031271 0.064478 -0.136114
2.36360 1.81697 4.48767 -0.028130 -0.069905 0.036269
6.48065 3.39646 3.28020 -0.049273 0.059022 0.015938
7.14753 2.88154 5.57335 0.064217 -0.023072 0.115938
1.35691 5.33610 7.68393 0.161235 -0.035455 -0.286509
3.64513 5.89827 6.96338 0.118477 -0.120307 0.029959
5.18895 7.51144 5.56091 -0.007639 -0.142899 0.049830
4.81601 6.50662 3.38144 0.140684 0.094098 0.024667
7.09663 7.07710 4.17008 0.065543 -0.061558 -0.138175
2.26763 6.13182 4.49308 -0.081402 0.057178 0.100541
-----------------------------------------------------------------------------------
total drift: 0.001369 0.021566 0.017270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3348441019 eV
energy without entropy= -90.3603719041 energy(sigma->0) = -90.34335337
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.976 0.004 4.214
2 1.236 2.963 0.005 4.205
3 1.231 2.984 0.004 4.219
4 1.246 2.940 0.011 4.196
5 0.670 0.949 0.308 1.927
6 0.671 0.958 0.309 1.938
7 0.672 0.954 0.295 1.921
8 0.687 0.973 0.196 1.857
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.71 1.13 26.00
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.289
User time (sec): 159.513
System time (sec): 0.776
Elapsed time (sec): 160.452
Maximum memory used (kb): 894228.
Average memory used (kb): N/A
Minor page faults: 152991
Major page faults: 0
Voluntary context switches: 2953