iterations/neb0_image06_iter270_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 09:06:16
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 0.248 0.490- 6 1.63 5 1.64
2 0.583 0.489 0.521- 6 1.65 8 1.65
3 0.262 0.353 0.635- 5 1.65 7 1.65
4 0.328 0.576 0.508- 7 1.66 8 1.77
5 0.325 0.221 0.561- 10 1.48 9 1.49 1 1.64 3 1.65
6 0.608 0.335 0.470- 12 1.49 11 1.50 1 1.63 2 1.65
7 0.277 0.516 0.655- 14 1.49 13 1.51 3 1.65 4 1.66
8 0.493 0.613 0.458- 16 1.48 17 1.52 2 1.65 4 1.77
9 0.340 0.118 0.667- 5 1.49
10 0.236 0.178 0.451- 5 1.48
11 0.642 0.340 0.324- 6 1.50
12 0.717 0.277 0.553- 6 1.49
13 0.145 0.560 0.713- 7 1.51
14 0.382 0.563 0.750- 7 1.49
15 0.397 0.794 0.505-
16 0.475 0.616 0.311- 8 1.48
17 0.595 0.724 0.478- 8 1.52
18 0.334 0.752 0.481-
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)
0.470745160 0.248237430 0.490144250
0.583087340 0.489017460 0.521259810
0.261935370 0.353182950 0.635101600
0.328150080 0.575863770 0.508465350
0.325403540 0.220513100 0.561006960
0.607958340 0.334598090 0.469940770
0.276949210 0.516122100 0.654953890
0.493387200 0.612560950 0.458009210
0.339716850 0.117647780 0.667374610
0.235663730 0.177825930 0.451477750
0.641504990 0.340179280 0.323506450
0.717391280 0.277231660 0.552954980
0.144716940 0.560342830 0.712519030
0.382048570 0.562888250 0.749721640
0.397120190 0.794188190 0.504795350
0.474877620 0.616275390 0.311149790
0.595480080 0.723833910 0.478012740
0.333949540 0.752009040 0.480664140
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)
0.47074516 0.24823743 0.49014425
0.58308734 0.48901746 0.52125981
0.26193537 0.35318295 0.63510160
0.32815008 0.57586377 0.50846535
0.32540354 0.22051310 0.56100696
0.60795834 0.33459809 0.46994077
0.27694921 0.51612210 0.65495389
0.49338720 0.61256095 0.45800921
0.33971685 0.11764778 0.66737461
0.23566373 0.17782593 0.45147775
0.64150499 0.34017928 0.32350645
0.71739128 0.27723166 0.55295498
0.14471694 0.56034283 0.71251903
0.38204857 0.56288825 0.74972164
0.39712019 0.79418819 0.50479535
0.47487762 0.61627539 0.31114979
0.59548008 0.72383391 0.47801274
0.33394954 0.75200904 0.48066414
position of ions in cartesian coordinates (Angst):
4.70745160 2.48237430 4.90144250
5.83087340 4.89017460 5.21259810
2.61935370 3.53182950 6.35101600
3.28150080 5.75863770 5.08465350
3.25403540 2.20513100 5.61006960
6.07958340 3.34598090 4.69940770
2.76949210 5.16122100 6.54953890
4.93387200 6.12560950 4.58009210
3.39716850 1.17647780 6.67374610
2.35663730 1.77825930 4.51477750
6.41504990 3.40179280 3.23506450
7.17391280 2.77231660 5.52954980
1.44716940 5.60342830 7.12519030
3.82048570 5.62888250 7.49721640
3.97120190 7.94188190 5.04795350
4.74877620 6.16275390 3.11149790
5.95480080 7.23833910 4.78012740
3.33949540 7.52009040 4.80664140
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3729444E+03 (-0.1431095E+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 = 1166.97457729
-Hartree energ DENC = -2961.25369180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50814370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00578673
eigenvalues EBANDS = -266.01523278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.94440112 eV
energy without entropy = 372.93861439 energy(sigma->0) = 372.94247221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3677277E+03 (-0.3558429E+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 = 1166.97457729
-Hartree energ DENC = -2961.25369180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50814370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00217025
eigenvalues EBANDS = -633.73932076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.21669665 eV
energy without entropy = 5.21452641 energy(sigma->0) = 5.21597324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1001836E+03 (-0.9978744E+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 = 1166.97457729
-Hartree energ DENC = -2961.25369180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50814370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02562440
eigenvalues EBANDS = -733.94640307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.96693150 eV
energy without entropy = -94.99255590 energy(sigma->0) = -94.97547297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4462418E+01 (-0.4447577E+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 = 1166.97457729
-Hartree energ DENC = -2961.25369180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50814370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03269966
eigenvalues EBANDS = -738.41589629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.42934945 eV
energy without entropy = -99.46204912 energy(sigma->0) = -99.44024934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9229304E-01 (-0.9224241E-01)
number of electron 50.0000082 magnetization
augmentation part 2.6725260 magnetization
Broyden mixing:
rms(total) = 0.22215E+01 rms(broyden)= 0.22206E+01
rms(prec ) = 0.27241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -2961.25369180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50814370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03258727
eigenvalues EBANDS = -738.50807694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.52164249 eV
energy without entropy = -99.55422976 energy(sigma->0) = -99.53250492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8419433E+01 (-0.2980413E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1004505 magnetization
Broyden mixing:
rms(total) = 0.11614E+01 rms(broyden)= 0.11610E+01
rms(prec ) = 0.12920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
1.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3061.70886417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12742721
PAW double counting = 3095.04403768 -3033.35915418
entropy T*S EENTRO = 0.01433125
eigenvalues EBANDS = -634.82971531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10220904 eV
energy without entropy = -91.11654029 energy(sigma->0) = -91.10698612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7972301E+00 (-0.1717718E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0131872 magnetization
Broyden mixing:
rms(total) = 0.47964E+00 rms(broyden)= 0.47957E+00
rms(prec ) = 0.58528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1200 1.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3087.25290272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13815788
PAW double counting = 4706.19904245 -4644.60149834
entropy T*S EENTRO = 0.01399725
eigenvalues EBANDS = -610.41150390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30497890 eV
energy without entropy = -90.31897615 energy(sigma->0) = -90.30964465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3732402E+00 (-0.5600836E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0370839 magnetization
Broyden mixing:
rms(total) = 0.16747E+00 rms(broyden)= 0.16745E+00
rms(prec ) = 0.22940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
2.1773 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3102.63376693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34484865
PAW double counting = 5410.64571048 -5349.03170548
entropy T*S EENTRO = 0.01349583
eigenvalues EBANDS = -595.88004969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93173866 eV
energy without entropy = -89.94523449 energy(sigma->0) = -89.93623727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9001812E-01 (-0.1288619E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0368775 magnetization
Broyden mixing:
rms(total) = 0.43620E-01 rms(broyden)= 0.43600E-01
rms(prec ) = 0.87671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.3681 1.0794 1.0794 1.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3119.22579807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35095166
PAW double counting = 5696.77756706 -5635.21671343
entropy T*S EENTRO = 0.01348396
eigenvalues EBANDS = -580.15094019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84172053 eV
energy without entropy = -89.85520449 energy(sigma->0) = -89.84621518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.9741724E-02 (-0.3530298E-02)
number of electron 50.0000066 magnetization
augmentation part 2.0283478 magnetization
Broyden mixing:
rms(total) = 0.29387E-01 rms(broyden)= 0.29378E-01
rms(prec ) = 0.56051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
2.4908 2.4908 0.9732 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3127.59014129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68005454
PAW double counting = 5713.19108596 -5651.64045312
entropy T*S EENTRO = 0.01350875
eigenvalues EBANDS = -572.09576213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83197881 eV
energy without entropy = -89.84548756 energy(sigma->0) = -89.83648173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3999146E-02 (-0.1359481E-02)
number of electron 50.0000066 magnetization
augmentation part 2.0362909 magnetization
Broyden mixing:
rms(total) = 0.19548E-01 rms(broyden)= 0.19537E-01
rms(prec ) = 0.35126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.5956 2.1770 1.0729 1.0729 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3130.51902843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65456570
PAW double counting = 5631.72473893 -5570.12972936
entropy T*S EENTRO = 0.01351671
eigenvalues EBANDS = -569.18977000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83597795 eV
energy without entropy = -89.84949467 energy(sigma->0) = -89.84048353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7227366E-03 (-0.4153714E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0318235 magnetization
Broyden mixing:
rms(total) = 0.10039E-01 rms(broyden)= 0.10035E-01
rms(prec ) = 0.23450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
2.8967 2.5174 1.3275 1.3275 0.9350 1.0873 1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3132.73276825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75234744
PAW double counting = 5657.85798411 -5596.27282118
entropy T*S EENTRO = 0.01355001
eigenvalues EBANDS = -567.06472130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83670069 eV
energy without entropy = -89.85025070 energy(sigma->0) = -89.84121736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.4731505E-02 (-0.3560151E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0327910 magnetization
Broyden mixing:
rms(total) = 0.94629E-02 rms(broyden)= 0.94567E-02
rms(prec ) = 0.15482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
3.2619 2.2712 2.2712 1.1310 1.1310 0.9437 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3134.59122050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75378042
PAW double counting = 5644.03261031 -5582.43139577
entropy T*S EENTRO = 0.01357153
eigenvalues EBANDS = -565.22850667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84143220 eV
energy without entropy = -89.85500372 energy(sigma->0) = -89.84595604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1447980E-02 (-0.4730418E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0323747 magnetization
Broyden mixing:
rms(total) = 0.52992E-02 rms(broyden)= 0.52985E-02
rms(prec ) = 0.97562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7478
4.5103 2.6514 2.1543 0.9582 0.9957 1.1109 1.1109 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3135.43062326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77468123
PAW double counting = 5649.02526692 -5587.42608260
entropy T*S EENTRO = 0.01355564
eigenvalues EBANDS = -564.40940659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84288018 eV
energy without entropy = -89.85643582 energy(sigma->0) = -89.84739872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 675
total energy-change (2. order) :-0.3431542E-02 (-0.1330071E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0315766 magnetization
Broyden mixing:
rms(total) = 0.48273E-02 rms(broyden)= 0.48217E-02
rms(prec ) = 0.71203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8378
5.6282 2.7620 2.2166 1.6256 1.0919 1.0919 0.9339 0.9339 1.0467 1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3136.08384701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77743854
PAW double counting = 5650.88515198 -5589.28788998
entropy T*S EENTRO = 0.01354136
eigenvalues EBANDS = -563.76043509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84631172 eV
energy without entropy = -89.85985308 energy(sigma->0) = -89.85082551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1753200E-02 (-0.4020711E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0315031 magnetization
Broyden mixing:
rms(total) = 0.19412E-02 rms(broyden)= 0.19398E-02
rms(prec ) = 0.30981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8452
6.1724 2.7975 2.4331 1.8203 1.0366 1.0366 1.0807 1.0807 0.9784 0.9784
0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3136.21842190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77644883
PAW double counting = 5652.63677707 -5591.03944579
entropy T*S EENTRO = 0.01355856
eigenvalues EBANDS = -563.62671017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84806492 eV
energy without entropy = -89.86162347 energy(sigma->0) = -89.85258444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.8573093E-03 (-0.1269394E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0316862 magnetization
Broyden mixing:
rms(total) = 0.13633E-02 rms(broyden)= 0.13625E-02
rms(prec ) = 0.20874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9474
7.0028 3.2816 2.5925 2.0667 1.0176 1.0176 1.3564 1.1022 1.1022 0.9208
0.9540 0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3136.23511169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77422159
PAW double counting = 5652.42631839 -5590.82916930
entropy T*S EENTRO = 0.01356035
eigenvalues EBANDS = -563.60847005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84892223 eV
energy without entropy = -89.86248257 energy(sigma->0) = -89.85344234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.5608598E-03 (-0.7110907E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0319871 magnetization
Broyden mixing:
rms(total) = 0.11692E-02 rms(broyden)= 0.11688E-02
rms(prec ) = 0.15527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9537
7.2581 3.7934 2.6608 2.1258 1.6223 1.0283 1.0283 1.0947 1.0947 0.9081
0.9081 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3136.15626949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76895622
PAW double counting = 5650.81624853 -5589.21851711
entropy T*S EENTRO = 0.01356031
eigenvalues EBANDS = -563.68319003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84948309 eV
energy without entropy = -89.86304339 energy(sigma->0) = -89.85400319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1202217E-03 (-0.1190853E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0319663 magnetization
Broyden mixing:
rms(total) = 0.53383E-03 rms(broyden)= 0.53367E-03
rms(prec ) = 0.71550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0042
7.6730 4.0997 2.7498 2.2861 1.6923 1.0361 1.0361 1.2268 1.2268 1.0890
1.0890 1.0094 0.9223 0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3136.15914319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76928692
PAW double counting = 5650.93587412 -5589.33845496
entropy T*S EENTRO = 0.01355775
eigenvalues EBANDS = -563.68045243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84960331 eV
energy without entropy = -89.86316106 energy(sigma->0) = -89.85412256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 515
total energy-change (2. order) :-0.9998508E-04 (-0.3299933E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0318108 magnetization
Broyden mixing:
rms(total) = 0.68018E-03 rms(broyden)= 0.67952E-03
rms(prec ) = 0.87851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
7.7091 4.4160 2.7558 2.5031 1.7645 1.0495 1.0495 1.2231 1.1167 1.1167
0.9444 0.9444 0.9508 0.8782 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3136.15630181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76967075
PAW double counting = 5651.26467782 -5589.66750699
entropy T*S EENTRO = 0.01355598
eigenvalues EBANDS = -563.68352754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84970329 eV
energy without entropy = -89.86325928 energy(sigma->0) = -89.85422195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1406972E-04 (-0.2850914E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0318252 magnetization
Broyden mixing:
rms(total) = 0.36641E-03 rms(broyden)= 0.36637E-03
rms(prec ) = 0.47321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9800
7.8868 4.6571 2.7648 2.6719 1.8593 1.4577 1.1939 1.1939 1.0289 1.0289
1.1042 1.1042 0.9611 0.9611 0.9236 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3136.14099525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76889125
PAW double counting = 5650.98291635 -5589.38554363
entropy T*S EENTRO = 0.01355703
eigenvalues EBANDS = -563.69827160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84971736 eV
energy without entropy = -89.86327440 energy(sigma->0) = -89.85423637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1382652E-04 (-0.5429071E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0318496 magnetization
Broyden mixing:
rms(total) = 0.13623E-03 rms(broyden)= 0.13562E-03
rms(prec ) = 0.17974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9769
7.9739 4.8869 2.9990 2.7006 2.0823 1.8137 1.1002 1.1002 1.0155 1.0155
1.0983 1.0983 0.9990 0.9990 0.9373 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3136.14233627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76896553
PAW double counting = 5650.93490989 -5589.33749024
entropy T*S EENTRO = 0.01355739
eigenvalues EBANDS = -563.69706598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84973119 eV
energy without entropy = -89.86328858 energy(sigma->0) = -89.85425032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5595727E-05 (-0.1328931E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0318496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97457729
-Hartree energ DENC = -3136.14680962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76917273
PAW double counting = 5650.99529405 -5589.39790267
entropy T*S EENTRO = 0.01355754
eigenvalues EBANDS = -563.69277730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84973679 eV
energy without entropy = -89.86329433 energy(sigma->0) = -89.85425597
--------------------------------------------------------------------------------------------------------
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 -79.7363 2 -79.6777 3 -79.6378 4 -79.4441 5 -93.1035
6 -93.1327 7 -93.1345 8 -93.4741 9 -39.6253 10 -39.6320
11 -39.6377 12 -39.7267 13 -39.7266 14 -39.5806 15 -40.7565
16 -39.7097 17 -39.6580 18 -41.1329
E-fermi : -5.6426 XC(G=0): -2.5618 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2821 2.00000
2 -23.7539 2.00000
3 -23.6415 2.00000
4 -23.0629 2.00000
5 -14.1448 2.00000
6 -13.0468 2.00000
7 -12.9403 2.00000
8 -11.2523 2.00000
9 -10.5915 2.00000
10 -10.0355 2.00000
11 -9.6946 2.00000
12 -9.3301 2.00000
13 -9.1264 2.00000
14 -8.7446 2.00000
15 -8.5655 2.00000
16 -8.3739 2.00000
17 -7.9997 2.00000
18 -7.5954 2.00000
19 -7.3374 2.00000
20 -7.0502 2.00000
21 -6.7922 2.00000
22 -6.3445 2.00001
23 -6.2174 2.00037
24 -6.1059 2.00505
25 -5.8013 1.97673
26 -0.1378 0.00000
27 0.1179 0.00000
28 0.4150 0.00000
29 0.5115 0.00000
30 0.6773 0.00000
31 1.0235 0.00000
32 1.4220 0.00000
33 1.4912 0.00000
34 1.6404 0.00000
35 1.6738 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2826 2.00000
2 -23.7545 2.00000
3 -23.6420 2.00000
4 -23.0633 2.00000
5 -14.1450 2.00000
6 -13.0471 2.00000
7 -12.9406 2.00000
8 -11.2526 2.00000
9 -10.5916 2.00000
10 -10.0353 2.00000
11 -9.6950 2.00000
12 -9.3296 2.00000
13 -9.1308 2.00000
14 -8.7455 2.00000
15 -8.5663 2.00000
16 -8.3725 2.00000
17 -7.9994 2.00000
18 -7.5960 2.00000
19 -7.3380 2.00000
20 -7.0519 2.00000
21 -6.7925 2.00000
22 -6.3449 2.00001
23 -6.2188 2.00036
24 -6.1066 2.00498
25 -5.8039 1.98335
26 -0.1186 0.00000
27 0.1522 0.00000
28 0.4238 0.00000
29 0.6386 0.00000
30 0.6954 0.00000
31 0.9917 0.00000
32 1.2068 0.00000
33 1.4896 0.00000
34 1.6229 0.00000
35 1.7166 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2826 2.00000
2 -23.7544 2.00000
3 -23.6421 2.00000
4 -23.0632 2.00000
5 -14.1428 2.00000
6 -13.0532 2.00000
7 -12.9406 2.00000
8 -11.2430 2.00000
9 -10.5822 2.00000
10 -10.0548 2.00000
11 -9.6962 2.00000
12 -9.3459 2.00000
13 -9.1242 2.00000
14 -8.7468 2.00000
15 -8.5611 2.00000
16 -8.3459 2.00000
17 -8.0063 2.00000
18 -7.5967 2.00000
19 -7.3393 2.00000
20 -7.0523 2.00000
21 -6.7861 2.00000
22 -6.3482 2.00001
23 -6.2277 2.00028
24 -6.1016 2.00551
25 -5.8133 2.00492
26 -0.0527 0.00000
27 0.1766 0.00000
28 0.4115 0.00000
29 0.5241 0.00000
30 0.9170 0.00000
31 0.9755 0.00000
32 1.0904 0.00000
33 1.2829 0.00000
34 1.6904 0.00000
35 1.7497 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2826 2.00000
2 -23.7544 2.00000
3 -23.6420 2.00000
4 -23.0633 2.00000
5 -14.1449 2.00000
6 -13.0472 2.00000
7 -12.9406 2.00000
8 -11.2528 2.00000
9 -10.5919 2.00000
10 -10.0357 2.00000
11 -9.6951 2.00000
12 -9.3304 2.00000
13 -9.1268 2.00000
14 -8.7450 2.00000
15 -8.5662 2.00000
16 -8.3744 2.00000
17 -8.0002 2.00000
18 -7.5964 2.00000
19 -7.3378 2.00000
20 -7.0513 2.00000
21 -6.7927 2.00000
22 -6.3448 2.00001
23 -6.2185 2.00036
24 -6.1069 2.00496
25 -5.8032 1.98158
26 -0.0969 0.00000
27 0.1207 0.00000
28 0.5003 0.00000
29 0.5477 0.00000
30 0.6700 0.00000
31 0.8303 0.00000
32 1.3553 0.00000
33 1.4009 0.00000
34 1.6142 0.00000
35 1.7810 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2825 2.00000
2 -23.7545 2.00000
3 -23.6420 2.00000
4 -23.0633 2.00000
5 -14.1428 2.00000
6 -13.0532 2.00000
7 -12.9406 2.00000
8 -11.2428 2.00000
9 -10.5818 2.00000
10 -10.0541 2.00000
11 -9.6963 2.00000
12 -9.3449 2.00000
13 -9.1282 2.00000
14 -8.7472 2.00000
15 -8.5614 2.00000
16 -8.3441 2.00000
17 -8.0052 2.00000
18 -7.5965 2.00000
19 -7.3389 2.00000
20 -7.0530 2.00000
21 -6.7859 2.00000
22 -6.3479 2.00001
23 -6.2284 2.00028
24 -6.1015 2.00552
25 -5.8150 2.00845
26 -0.0541 0.00000
27 0.2589 0.00000
28 0.4052 0.00000
29 0.6557 0.00000
30 0.8352 0.00000
31 1.0534 0.00000
32 1.1786 0.00000
33 1.3304 0.00000
34 1.4609 0.00000
35 1.6088 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2825 2.00000
2 -23.7544 2.00000
3 -23.6421 2.00000
4 -23.0633 2.00000
5 -14.1427 2.00000
6 -13.0532 2.00000
7 -12.9406 2.00000
8 -11.2430 2.00000
9 -10.5822 2.00000
10 -10.0546 2.00000
11 -9.6964 2.00000
12 -9.3458 2.00000
13 -9.1242 2.00000
14 -8.7468 2.00000
15 -8.5613 2.00000
16 -8.3457 2.00000
17 -8.0062 2.00000
18 -7.5966 2.00000
19 -7.3389 2.00000
20 -7.0524 2.00000
21 -6.7860 2.00000
22 -6.3481 2.00001
23 -6.2280 2.00028
24 -6.1020 2.00547
25 -5.8139 2.00623
26 -0.0507 0.00000
27 0.1945 0.00000
28 0.5261 0.00000
29 0.5798 0.00000
30 0.8176 0.00000
31 0.9648 0.00000
32 1.1038 0.00000
33 1.3009 0.00000
34 1.5533 0.00000
35 1.5990 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2825 2.00000
2 -23.7544 2.00000
3 -23.6420 2.00000
4 -23.0633 2.00000
5 -14.1450 2.00000
6 -13.0471 2.00000
7 -12.9407 2.00000
8 -11.2525 2.00000
9 -10.5915 2.00000
10 -10.0352 2.00000
11 -9.6951 2.00000
12 -9.3295 2.00000
13 -9.1307 2.00000
14 -8.7455 2.00000
15 -8.5664 2.00000
16 -8.3724 2.00000
17 -7.9992 2.00000
18 -7.5961 2.00000
19 -7.3373 2.00000
20 -7.0521 2.00000
21 -6.7925 2.00000
22 -6.3445 2.00001
23 -6.2191 2.00036
24 -6.1070 2.00495
25 -5.8048 1.98555
26 -0.1126 0.00000
27 0.1482 0.00000
28 0.5061 0.00000
29 0.6529 0.00000
30 0.8051 0.00000
31 0.9112 0.00000
32 1.2676 0.00000
33 1.3545 0.00000
34 1.4740 0.00000
35 1.7024 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2821 2.00000
2 -23.7541 2.00000
3 -23.6416 2.00000
4 -23.0629 2.00000
5 -14.1427 2.00000
6 -13.0530 2.00000
7 -12.9405 2.00000
8 -11.2423 2.00000
9 -10.5814 2.00000
10 -10.0537 2.00000
11 -9.6961 2.00000
12 -9.3445 2.00000
13 -9.1279 2.00000
14 -8.7469 2.00000
15 -8.5610 2.00000
16 -8.3437 2.00000
17 -8.0047 2.00000
18 -7.5955 2.00000
19 -7.3381 2.00000
20 -7.0525 2.00000
21 -6.7854 2.00000
22 -6.3471 2.00001
23 -6.2279 2.00028
24 -6.1014 2.00554
25 -5.8151 2.00858
26 -0.0705 0.00000
27 0.2582 0.00000
28 0.5014 0.00000
29 0.6824 0.00000
30 0.9098 0.00000
31 1.0345 0.00000
32 1.2658 0.00000
33 1.3588 0.00000
34 1.3941 0.00000
35 1.5016 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
13.689 -16.773 -0.028 -0.025 0.002 0.035 0.031 -0.002
-16.773 20.582 0.036 0.032 -0.002 -0.045 -0.040 0.003
-0.028 0.036 -10.259 0.011 -0.053 12.674 -0.014 0.071
-0.025 0.032 0.011 -10.246 0.047 -0.014 12.656 -0.063
0.002 -0.002 -0.053 0.047 -10.365 0.071 -0.063 12.816
0.035 -0.045 12.674 -0.014 0.071 -15.576 0.019 -0.095
0.031 -0.040 -0.014 12.656 -0.063 0.019 -15.552 0.085
-0.002 0.003 0.071 -0.063 12.816 -0.095 0.085 -15.767
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.102 0.084 -0.009 0.041 0.034 -0.004
0.582 0.142 0.092 0.080 -0.007 0.019 0.016 -0.002
0.102 0.092 2.281 -0.030 0.114 0.285 -0.016 0.073
0.084 0.080 -0.030 2.266 -0.083 -0.016 0.269 -0.062
-0.009 -0.007 0.114 -0.083 2.500 0.073 -0.062 0.431
0.041 0.019 0.285 -0.016 0.073 0.040 -0.005 0.021
0.034 0.016 -0.016 0.269 -0.062 -0.005 0.037 -0.017
-0.004 -0.002 0.073 -0.062 0.431 0.021 -0.017 0.083
------------------------ 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 589.61665 1204.07113 -626.71538 12.22128 -58.80143 -516.40785
Hartree 1199.34640 1663.11614 273.68909 -1.86093 -46.71424 -338.81722
E(xc) -203.94439 -203.56787 -204.81700 0.00411 0.03048 -0.42445
Local -2359.96206 -3428.33361 -241.06667 -9.23281 107.71274 841.85782
n-local 15.58711 13.59088 16.21133 1.59403 -0.98398 0.30407
augment 6.94274 7.09369 7.78654 -0.22070 -0.02183 0.41483
Kinetic 737.84171 738.04982 763.57812 -4.33977 -1.58776 14.59588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0387898 1.5532314 -3.8009089 -1.8347854 -0.3660179 1.5230821
in kB -11.2773895 2.4885521 -6.0897301 -2.9396515 -0.5864257 2.4402475
external PRESSURE = -4.9595225 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
-----------------------------------------------------------------------------------------------
-.491E+02 0.182E+03 0.827E+02 0.499E+02 -.193E+03 -.928E+02 -.792E+00 0.114E+02 0.102E+02 0.211E-05 -.182E-03 -.102E-04
-.198E+03 -.714E+02 -.650E+02 0.211E+03 0.783E+02 0.864E+02 -.133E+02 -.694E+01 -.215E+02 -.371E-03 -.824E-04 -.496E-03
0.169E+03 0.775E+02 -.132E+03 -.185E+03 -.832E+02 0.142E+03 0.158E+02 0.581E+01 -.979E+01 0.210E-03 0.590E-04 -.516E-04
0.141E+03 -.119E+03 0.965E+02 -.155E+03 0.123E+03 -.117E+03 0.150E+02 -.421E+01 0.206E+02 -.281E-04 0.421E-03 -.307E-03
0.853E+02 0.164E+03 -.848E+01 -.872E+02 -.167E+03 0.832E+01 0.178E+01 0.321E+01 0.271E+00 -.349E-04 -.507E-03 -.746E-04
-.171E+03 0.791E+02 0.669E+02 0.174E+03 -.791E+02 -.677E+02 -.212E+01 -.367E-01 0.737E+00 0.260E-03 -.380E-03 -.242E-03
0.911E+02 -.910E+02 -.152E+03 -.897E+02 0.928E+02 0.154E+03 -.129E+01 -.202E+01 -.282E+01 0.266E-03 0.736E-03 -.514E-03
-.534E+02 -.149E+03 0.876E+02 0.595E+02 0.149E+03 -.939E+02 -.677E+01 0.267E+00 0.630E+01 -.982E-03 0.309E-03 -.102E-03
0.360E+01 0.404E+02 -.342E+02 -.326E+01 -.426E+02 0.365E+02 -.291E+00 0.218E+01 -.230E+01 -.337E-05 -.681E-04 0.265E-05
0.356E+02 0.271E+02 0.331E+02 -.377E+02 -.281E+02 -.356E+02 0.194E+01 0.923E+00 0.242E+01 0.204E-04 -.481E-04 -.911E-05
-.257E+02 0.811E+01 0.499E+02 0.263E+02 -.812E+01 -.526E+02 -.689E+00 -.135E+00 0.301E+01 0.183E-04 -.301E-04 -.379E-04
-.439E+02 0.234E+02 -.190E+02 0.462E+02 -.246E+02 0.207E+02 -.235E+01 0.122E+01 -.179E+01 0.118E-04 -.230E-04 -.112E-04
0.420E+02 -.201E+02 -.279E+02 -.445E+02 0.211E+02 0.286E+02 0.267E+01 -.845E+00 -.128E+01 0.231E-04 0.378E-04 0.394E-04
-.167E+02 -.217E+02 -.508E+02 0.189E+02 0.224E+02 0.530E+02 -.219E+01 -.103E+01 -.197E+01 -.203E-04 0.497E-04 0.182E-05
-.101E+02 -.437E+02 -.528E+01 0.126E+02 0.468E+02 0.626E+01 -.331E+01 -.259E+01 -.149E+01 -.270E-04 -.312E-04 -.107E-04
-.240E+01 -.158E+02 0.552E+02 0.194E+01 0.157E+02 -.585E+02 0.392E+00 -.143E+00 0.319E+01 -.413E-04 0.389E-04 0.924E-05
-.342E+02 -.401E+02 0.269E+01 0.355E+02 0.421E+02 -.189E+01 -.211E+01 -.205E+01 -.240E+00 -.915E-04 0.587E-04 -.452E-04
0.297E+02 -.357E+02 0.152E+02 -.328E+02 0.347E+02 -.161E+02 0.384E+01 0.230E+01 0.125E+01 0.488E-05 -.142E-03 0.167E-04
-----------------------------------------------------------------------------------------------
-.634E+01 -.730E+01 -.472E+01 0.639E-13 -.711E-14 0.426E-13 0.632E+01 0.730E+01 0.473E+01 -.782E-03 0.216E-03 -.184E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70745 2.48237 4.90144 -0.019100 -0.154815 0.045491
5.83087 4.89017 5.21260 -0.018519 -0.123414 -0.183154
2.61935 3.53183 6.35102 0.152105 0.052399 0.220020
3.28150 5.75864 5.08465 1.105197 -0.338017 0.102168
3.25404 2.20513 5.61007 -0.053956 0.054975 0.106812
6.07958 3.34598 4.69941 0.154398 -0.016962 -0.125718
2.76949 5.16122 6.54954 0.129653 -0.217317 -0.033348
4.93387 6.12561 4.58009 -0.631849 -0.247550 -0.051289
3.39717 1.17648 6.67375 0.051179 -0.077210 -0.044806
2.35664 1.77826 4.51478 -0.164220 -0.056986 -0.026931
6.41505 3.40179 3.23506 -0.041739 -0.151748 0.222060
7.17391 2.77232 5.52955 -0.031134 -0.011388 -0.063988
1.44717 5.60343 7.12519 0.214422 0.079591 -0.567223
3.82049 5.62888 7.49722 0.054149 -0.316556 0.228023
3.97120 7.94188 5.04795 -0.801728 0.497589 -0.498077
4.74878 6.16275 3.11150 -0.070042 -0.241831 -0.153002
5.95480 7.23834 4.78013 -0.782824 -0.056291 0.561087
3.33950 7.52009 4.80664 0.754006 1.325530 0.261875
-----------------------------------------------------------------------------------
total drift: -0.024832 0.004407 0.016605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8497367856 eV
energy without entropy= -89.8632943294 energy(sigma->0) = -89.85425597
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.005 4.222
2 1.244 2.958 0.006 4.209
3 1.237 2.969 0.005 4.211
4 1.250 2.918 0.006 4.174
5 0.672 0.955 0.307 1.935
6 0.674 0.959 0.308 1.941
7 0.670 0.949 0.294 1.913
8 0.669 0.903 0.264 1.836
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.150 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.149 0.001 0.000 0.149
14 0.153 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.145 0.002 0.000 0.147
--------------------------------------------------
tot 9.16 15.60 1.20 25.96
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 162.183
User time (sec): 161.250
System time (sec): 0.932
Elapsed time (sec): 162.531
Maximum memory used (kb): 885124.
Average memory used (kb): N/A
Minor page faults: 179175
Major page faults: 0
Voluntary context switches: 5325