iterations/neb0_image03_iter71_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 2024.09.29 23:47:24
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 0.468 0.233 0.481- 5 1.64 6 1.65
2 0.530 0.476 0.387- 6 1.63 8 1.65
3 0.328 0.369 0.668- 5 1.64 7 1.64
4 0.316 0.619 0.584- 18 0.96 7 1.66
5 0.330 0.237 0.570- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.590 0.332 0.434- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.272 0.518 0.709- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.529 0.641 0.389- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.328 0.119 0.660- 5 1.49
10 0.213 0.240 0.479- 5 1.49
11 0.658 0.268 0.318- 6 1.48
12 0.682 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.338 0.560 0.836- 7 1.49
15 0.392 0.696 0.369- 8 1.49
16 0.611 0.689 0.273- 8 1.49
17 0.594 0.693 0.514- 8 1.50
18 0.308 0.714 0.590- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468170800 0.232804470 0.481075720
0.529692850 0.476407840 0.387444750
0.327600550 0.369268510 0.667687420
0.316215250 0.618712380 0.584226650
0.330481440 0.237438480 0.570392720
0.590342050 0.332347960 0.433823430
0.272201620 0.517967800 0.709040530
0.528688250 0.641456970 0.388594720
0.327962810 0.118561140 0.659547050
0.213442940 0.239941040 0.478645970
0.657718450 0.268406940 0.318114460
0.682395770 0.352784770 0.548681580
0.123700110 0.514067100 0.721078980
0.337561750 0.560382320 0.836093700
0.391824950 0.696059230 0.369438040
0.610848110 0.689129940 0.273164370
0.593516220 0.692780460 0.513714260
0.307722190 0.714000610 0.590293650
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)
0.46817080 0.23280447 0.48107572
0.52969285 0.47640784 0.38744475
0.32760055 0.36926851 0.66768742
0.31621525 0.61871238 0.58422665
0.33048144 0.23743848 0.57039272
0.59034205 0.33234796 0.43382343
0.27220162 0.51796780 0.70904053
0.52868825 0.64145697 0.38859472
0.32796281 0.11856114 0.65954705
0.21344294 0.23994104 0.47864597
0.65771845 0.26840694 0.31811446
0.68239577 0.35278477 0.54868158
0.12370011 0.51406710 0.72107898
0.33756175 0.56038232 0.83609370
0.39182495 0.69605923 0.36943804
0.61084811 0.68912994 0.27316437
0.59351622 0.69278046 0.51371426
0.30772219 0.71400061 0.59029365
position of ions in cartesian coordinates (Angst):
4.68170800 2.32804470 4.81075720
5.29692850 4.76407840 3.87444750
3.27600550 3.69268510 6.67687420
3.16215250 6.18712380 5.84226650
3.30481440 2.37438480 5.70392720
5.90342050 3.32347960 4.33823430
2.72201620 5.17967800 7.09040530
5.28688250 6.41456970 3.88594720
3.27962810 1.18561140 6.59547050
2.13442940 2.39941040 4.78645970
6.57718450 2.68406940 3.18114460
6.82395770 3.52784770 5.48681580
1.23700110 5.14067100 7.21078980
3.37561750 5.60382320 8.36093700
3.91824950 6.96059230 3.69438040
6.10848110 6.89129940 2.73164370
5.93516220 6.92780460 5.13714260
3.07722190 7.14000610 5.90293650
--------------------------------------------------------------------------------------------------------
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) : 0.3678828E+03 (-0.1432358E+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 = 979.91973574
-Hartree energ DENC = -2773.04050202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04342014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00753338
eigenvalues EBANDS = -271.75715873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.88277974 eV
energy without entropy = 367.89031312 energy(sigma->0) = 367.88529087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3648061E+03 (-0.3521337E+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 = 979.91973574
-Hartree energ DENC = -2773.04050202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04342014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144966
eigenvalues EBANDS = -636.57227784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.07664368 eV
energy without entropy = 3.07519402 energy(sigma->0) = 3.07616046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9865297E+02 (-0.9833345E+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 = 979.91973574
-Hartree energ DENC = -2773.04050202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04342014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02394088
eigenvalues EBANDS = -735.24773784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57632510 eV
energy without entropy = -95.60026598 energy(sigma->0) = -95.58430540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4548741E+01 (-0.4539279E+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 = 979.91973574
-Hartree energ DENC = -2773.04050202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04342014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03257022
eigenvalues EBANDS = -739.80510809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12506601 eV
energy without entropy = -100.15763623 energy(sigma->0) = -100.13592275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8833631E-01 (-0.8830018E-01)
number of electron 50.0000055 magnetization
augmentation part 2.6771246 magnetization
Broyden mixing:
rms(total) = 0.22251E+01 rms(broyden)= 0.22240E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2773.04050202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04342014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03201572
eigenvalues EBANDS = -739.89288990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21340232 eV
energy without entropy = -100.24541805 energy(sigma->0) = -100.22407423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8613660E+01 (-0.3072177E+01)
number of electron 50.0000048 magnetization
augmentation part 2.1200374 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
1.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2876.30612951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74712915
PAW double counting = 3106.36653797 -3044.78767415
entropy T*S EENTRO = 0.02683348
eigenvalues EBANDS = -633.20132579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59974191 eV
energy without entropy = -91.62657539 energy(sigma->0) = -91.60868640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8466440E+00 (-0.1855662E+00)
number of electron 50.0000048 magnetization
augmentation part 2.0299978 magnetization
Broyden mixing:
rms(total) = 0.48209E+00 rms(broyden)= 0.48202E+00
rms(prec ) = 0.59179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.1474 1.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2903.57660600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87371349
PAW double counting = 4738.97248542 -4677.52111760
entropy T*S EENTRO = 0.02575661
eigenvalues EBANDS = -607.08221680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75309795 eV
energy without entropy = -90.77885456 energy(sigma->0) = -90.76168348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4026863E+00 (-0.5621440E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0529922 magnetization
Broyden mixing:
rms(total) = 0.16671E+00 rms(broyden)= 0.16670E+00
rms(prec ) = 0.23245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1965 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2918.93471108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11028629
PAW double counting = 5448.89738682 -5387.45018023
entropy T*S EENTRO = 0.02513386
eigenvalues EBANDS = -592.55321427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35041168 eV
energy without entropy = -90.37554554 energy(sigma->0) = -90.35878964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9618270E-01 (-0.1421989E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0566953 magnetization
Broyden mixing:
rms(total) = 0.43938E-01 rms(broyden)= 0.43914E-01
rms(prec ) = 0.91294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
2.3378 1.1190 1.1190 1.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2935.33010669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13973592
PAW double counting = 5750.99510251 -5689.60256365
entropy T*S EENTRO = 0.02436968
eigenvalues EBANDS = -577.03565369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25422898 eV
energy without entropy = -90.27859866 energy(sigma->0) = -90.26235221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7972530E-02 (-0.4806754E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0459377 magnetization
Broyden mixing:
rms(total) = 0.33355E-01 rms(broyden)= 0.33340E-01
rms(prec ) = 0.59083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.2295 2.2295 0.9026 1.1192 1.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2944.14120101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50017764
PAW double counting = 5782.04986689 -5720.67095895
entropy T*S EENTRO = 0.02310834
eigenvalues EBANDS = -568.56213631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24625645 eV
energy without entropy = -90.26936479 energy(sigma->0) = -90.25395923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3309387E-02 (-0.6928179E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0485931 magnetization
Broyden mixing:
rms(total) = 0.12957E-01 rms(broyden)= 0.12955E-01
rms(prec ) = 0.34390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
2.7063 2.1446 1.0222 1.1141 1.1807 1.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2945.78795537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47192533
PAW double counting = 5732.56264472 -5671.14952014
entropy T*S EENTRO = 0.02370484
eigenvalues EBANDS = -566.92525216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24956584 eV
energy without entropy = -90.27327067 energy(sigma->0) = -90.25746745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3194973E-02 (-0.6697841E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0518105 magnetization
Broyden mixing:
rms(total) = 0.13260E-01 rms(broyden)= 0.13253E-01
rms(prec ) = 0.24306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
2.7812 2.6060 0.9506 1.1628 1.1628 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2948.69455597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54981584
PAW double counting = 5727.74139952 -5666.31414310
entropy T*S EENTRO = 0.02395699
eigenvalues EBANDS = -564.11412103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25276081 eV
energy without entropy = -90.27671780 energy(sigma->0) = -90.26074647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3417732E-02 (-0.2076714E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0499311 magnetization
Broyden mixing:
rms(total) = 0.81906E-02 rms(broyden)= 0.81880E-02
rms(prec ) = 0.15599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
3.5362 2.5309 2.0893 0.9214 1.0866 1.0866 1.0556 1.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2949.72522353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54130776
PAW double counting = 5713.10721076 -5651.67713723
entropy T*S EENTRO = 0.02299750
eigenvalues EBANDS = -563.08022073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25617854 eV
energy without entropy = -90.27917604 energy(sigma->0) = -90.26384437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3305340E-02 (-0.1212918E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0493308 magnetization
Broyden mixing:
rms(total) = 0.63071E-02 rms(broyden)= 0.63057E-02
rms(prec ) = 0.99413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
4.4875 2.5779 2.2618 1.1541 1.1541 1.0559 0.9252 0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.14037108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57645369
PAW double counting = 5723.29103958 -5661.86000725
entropy T*S EENTRO = 0.02257745
eigenvalues EBANDS = -561.70406321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25948388 eV
energy without entropy = -90.28206133 energy(sigma->0) = -90.26700970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2316013E-02 (-0.3713743E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0490711 magnetization
Broyden mixing:
rms(total) = 0.35642E-02 rms(broyden)= 0.35633E-02
rms(prec ) = 0.59019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
5.1493 2.6419 2.2600 1.3571 0.9372 1.0372 1.1601 1.1601 1.0470 1.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.53819107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58124292
PAW double counting = 5723.30695863 -5661.87768621
entropy T*S EENTRO = 0.02257149
eigenvalues EBANDS = -561.31158259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26179990 eV
energy without entropy = -90.28437139 energy(sigma->0) = -90.26932373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1847757E-02 (-0.5925590E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0505946 magnetization
Broyden mixing:
rms(total) = 0.33156E-02 rms(broyden)= 0.33128E-02
rms(prec ) = 0.46782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
5.9757 2.9177 2.6008 1.7465 1.0215 1.0215 1.1445 1.1445 1.1542 0.9695
0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.47737191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56682206
PAW double counting = 5720.57684349 -5659.14440224
entropy T*S EENTRO = 0.02267241
eigenvalues EBANDS = -561.36309840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26364765 eV
energy without entropy = -90.28632006 energy(sigma->0) = -90.27120512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8061089E-03 (-0.1166818E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0501553 magnetization
Broyden mixing:
rms(total) = 0.22473E-02 rms(broyden)= 0.22469E-02
rms(prec ) = 0.28788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
6.2168 2.8432 2.6341 1.8880 1.0775 1.0775 1.2628 1.2628 1.1372 1.1372
0.8746 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.61718310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57145908
PAW double counting = 5723.82586044 -5662.39519782
entropy T*S EENTRO = 0.02247725
eigenvalues EBANDS = -561.22675655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26445376 eV
energy without entropy = -90.28693101 energy(sigma->0) = -90.27194618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3465187E-03 (-0.1331648E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0497348 magnetization
Broyden mixing:
rms(total) = 0.98965E-03 rms(broyden)= 0.98787E-03
rms(prec ) = 0.13797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
6.9959 3.7042 2.5732 2.1625 1.0679 1.0679 1.2919 1.1530 1.1530 0.9367
0.9367 0.9806 0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.59039253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56939937
PAW double counting = 5724.35424867 -5662.92353436
entropy T*S EENTRO = 0.02229246
eigenvalues EBANDS = -561.25170083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26480028 eV
energy without entropy = -90.28709274 energy(sigma->0) = -90.27223110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1078715E-03 (-0.1114227E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0497939 magnetization
Broyden mixing:
rms(total) = 0.76121E-03 rms(broyden)= 0.76108E-03
rms(prec ) = 0.10247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
7.2809 3.8620 2.6078 2.1784 1.5950 1.1429 1.1429 1.0550 1.0550 1.1338
1.1338 0.9746 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.56099496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56757548
PAW double counting = 5724.16122832 -5662.73021699
entropy T*S EENTRO = 0.02227983
eigenvalues EBANDS = -561.27966677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26490815 eV
energy without entropy = -90.28718798 energy(sigma->0) = -90.27233476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7066213E-04 (-0.1459615E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0499070 magnetization
Broyden mixing:
rms(total) = 0.38469E-03 rms(broyden)= 0.38430E-03
rms(prec ) = 0.53907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
7.5673 4.0588 2.5383 2.5383 1.6869 1.4231 1.1798 1.1798 0.9711 0.9054
0.9054 1.0862 1.0862 1.0223 1.0223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.54268284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56690795
PAW double counting = 5723.85220467 -5662.42091919
entropy T*S EENTRO = 0.02229416
eigenvalues EBANDS = -561.29767050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26497881 eV
energy without entropy = -90.28727297 energy(sigma->0) = -90.27241020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.5519762E-04 (-0.9075404E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0499364 magnetization
Broyden mixing:
rms(total) = 0.32595E-03 rms(broyden)= 0.32573E-03
rms(prec ) = 0.42982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9771
7.8344 4.4888 2.6562 2.6562 1.9595 1.7165 1.0848 1.0848 1.0459 1.0459
1.1570 1.1570 0.9668 0.9668 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.53077933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56661263
PAW double counting = 5723.51124724 -5662.08004338
entropy T*S EENTRO = 0.02227848
eigenvalues EBANDS = -561.30923658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26503401 eV
energy without entropy = -90.28731249 energy(sigma->0) = -90.27246017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1365301E-04 (-0.2799401E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0499292 magnetization
Broyden mixing:
rms(total) = 0.29811E-03 rms(broyden)= 0.29802E-03
rms(prec ) = 0.38648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
7.8899 4.8656 2.8385 2.5501 2.1112 1.6347 1.1285 1.1285 1.0424 1.0424
1.1483 1.1483 1.0098 1.0098 0.9445 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.53222154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56671736
PAW double counting = 5723.54377308 -5662.11262703
entropy T*S EENTRO = 0.02224169
eigenvalues EBANDS = -561.30781816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26504766 eV
energy without entropy = -90.28728935 energy(sigma->0) = -90.27246156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3210429E-05 (-0.1447920E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0499292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.91973574
-Hartree energ DENC = -2951.53488903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56687465
PAW double counting = 5723.61904987 -5662.18794663
entropy T*S EENTRO = 0.02221135
eigenvalues EBANDS = -561.30523802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26505087 eV
energy without entropy = -90.28726222 energy(sigma->0) = -90.27245466
--------------------------------------------------------------------------------------------------------
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 -79.6421 2 -79.5367 3 -79.7125 4 -79.7167 5 -93.1244
6 -93.0166 7 -93.0866 8 -92.5269 9 -39.6927 10 -39.6671
11 -39.6324 12 -39.5961 13 -39.5786 14 -39.6281 15 -39.4930
16 -39.2560 17 -39.4795 18 -44.2475
E-fermi : -5.6814 XC(G=0): -2.6328 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3139 2.00000
2 -24.0050 2.00000
3 -23.6308 2.00000
4 -23.3008 2.00000
5 -14.0819 2.00000
6 -13.4215 2.00000
7 -12.5536 2.00000
8 -11.5045 2.00000
9 -10.4217 2.00000
10 -10.0243 2.00000
11 -9.4318 2.00000
12 -9.3100 2.00000
13 -8.8733 2.00000
14 -8.6893 2.00000
15 -8.4122 2.00000
16 -8.1860 2.00000
17 -7.8205 2.00000
18 -7.3237 2.00000
19 -7.2004 2.00000
20 -7.0392 2.00000
21 -6.8317 2.00000
22 -6.2531 2.00040
23 -6.1548 2.00411
24 -6.0231 2.03635
25 -5.8325 1.95573
26 -0.0035 0.00000
27 0.2055 0.00000
28 0.4369 0.00000
29 0.6512 0.00000
30 0.8749 0.00000
31 1.2760 0.00000
32 1.3522 0.00000
33 1.4565 0.00000
34 1.5919 0.00000
35 1.7277 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3143 2.00000
2 -24.0055 2.00000
3 -23.6313 2.00000
4 -23.3013 2.00000
5 -14.0822 2.00000
6 -13.4218 2.00000
7 -12.5540 2.00000
8 -11.5052 2.00000
9 -10.4205 2.00000
10 -10.0253 2.00000
11 -9.4336 2.00000
12 -9.3106 2.00000
13 -8.8728 2.00000
14 -8.6892 2.00000
15 -8.4126 2.00000
16 -8.1866 2.00000
17 -7.8213 2.00000
18 -7.3245 2.00000
19 -7.2016 2.00000
20 -7.0415 2.00000
21 -6.8329 2.00000
22 -6.2535 2.00040
23 -6.1538 2.00419
24 -6.0214 2.03708
25 -5.8375 1.96974
26 0.1179 0.00000
27 0.2759 0.00000
28 0.4255 0.00000
29 0.6474 0.00000
30 0.8006 0.00000
31 0.9803 0.00000
32 1.3327 0.00000
33 1.4257 0.00000
34 1.6173 0.00000
35 1.8411 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3143 2.00000
2 -24.0055 2.00000
3 -23.6313 2.00000
4 -23.3014 2.00000
5 -14.0813 2.00000
6 -13.4217 2.00000
7 -12.5564 2.00000
8 -11.5052 2.00000
9 -10.4172 2.00000
10 -10.0246 2.00000
11 -9.4316 2.00000
12 -9.3177 2.00000
13 -8.8725 2.00000
14 -8.6903 2.00000
15 -8.4135 2.00000
16 -8.1876 2.00000
17 -7.8219 2.00000
18 -7.3225 2.00000
19 -7.1972 2.00000
20 -7.0392 2.00000
21 -6.8307 2.00000
22 -6.2522 2.00041
23 -6.1592 2.00375
24 -6.0237 2.03610
25 -5.8291 1.94529
26 -0.0026 0.00000
27 0.2423 0.00000
28 0.4162 0.00000
29 0.6332 0.00000
30 0.9784 0.00000
31 1.0304 0.00000
32 1.1886 0.00000
33 1.5490 0.00000
34 1.6321 0.00000
35 1.6806 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3145 2.00000
2 -24.0054 2.00000
3 -23.6313 2.00000
4 -23.3012 2.00000
5 -14.0822 2.00000
6 -13.4216 2.00000
7 -12.5540 2.00000
8 -11.5051 2.00000
9 -10.4214 2.00000
10 -10.0251 2.00000
11 -9.4328 2.00000
12 -9.3100 2.00000
13 -8.8735 2.00000
14 -8.6899 2.00000
15 -8.4122 2.00000
16 -8.1863 2.00000
17 -7.8228 2.00000
18 -7.3245 2.00000
19 -7.2012 2.00000
20 -7.0401 2.00000
21 -6.8313 2.00000
22 -6.2542 2.00039
23 -6.1555 2.00405
24 -6.0234 2.03624
25 -5.8343 1.96097
26 0.0893 0.00000
27 0.2465 0.00000
28 0.4568 0.00000
29 0.6118 0.00000
30 0.7679 0.00000
31 1.1693 0.00000
32 1.3346 0.00000
33 1.4718 0.00000
34 1.6063 0.00000
35 1.6592 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3144 2.00000
2 -24.0056 2.00000
3 -23.6312 2.00000
4 -23.3013 2.00000
5 -14.0813 2.00000
6 -13.4218 2.00000
7 -12.5564 2.00000
8 -11.5052 2.00000
9 -10.4158 2.00000
10 -10.0251 2.00000
11 -9.4331 2.00000
12 -9.3178 2.00000
13 -8.8715 2.00000
14 -8.6898 2.00000
15 -8.4133 2.00000
16 -8.1878 2.00000
17 -7.8221 2.00000
18 -7.3222 2.00000
19 -7.1974 2.00000
20 -7.0407 2.00000
21 -6.8313 2.00000
22 -6.2520 2.00041
23 -6.1577 2.00386
24 -6.0212 2.03717
25 -5.8335 1.95841
26 0.0680 0.00000
27 0.3379 0.00000
28 0.4742 0.00000
29 0.5712 0.00000
30 0.8266 0.00000
31 1.1347 0.00000
32 1.1824 0.00000
33 1.3759 0.00000
34 1.4716 0.00000
35 1.6260 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3143 2.00000
2 -24.0054 2.00000
3 -23.6314 2.00000
4 -23.3013 2.00000
5 -14.0813 2.00000
6 -13.4216 2.00000
7 -12.5565 2.00000
8 -11.5052 2.00000
9 -10.4166 2.00000
10 -10.0250 2.00000
11 -9.4323 2.00000
12 -9.3173 2.00000
13 -8.8721 2.00000
14 -8.6906 2.00000
15 -8.4128 2.00000
16 -8.1874 2.00000
17 -7.8232 2.00000
18 -7.3225 2.00000
19 -7.1971 2.00000
20 -7.0394 2.00000
21 -6.8296 2.00000
22 -6.2528 2.00041
23 -6.1596 2.00372
24 -6.0232 2.03632
25 -5.8300 1.94817
26 0.0564 0.00000
27 0.2861 0.00000
28 0.4003 0.00000
29 0.6673 0.00000
30 0.8780 0.00000
31 1.0593 0.00000
32 1.2806 0.00000
33 1.4294 0.00000
34 1.5315 0.00000
35 1.6457 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3143 2.00000
2 -24.0055 2.00000
3 -23.6311 2.00000
4 -23.3014 2.00000
5 -14.0822 2.00000
6 -13.4217 2.00000
7 -12.5540 2.00000
8 -11.5052 2.00000
9 -10.4200 2.00000
10 -10.0255 2.00000
11 -9.4341 2.00000
12 -9.3102 2.00000
13 -8.8724 2.00000
14 -8.6893 2.00000
15 -8.4121 2.00000
16 -8.1865 2.00000
17 -7.8229 2.00000
18 -7.3244 2.00000
19 -7.2015 2.00000
20 -7.0416 2.00000
21 -6.8319 2.00000
22 -6.2537 2.00040
23 -6.1538 2.00420
24 -6.0207 2.03738
25 -5.8386 1.97282
26 0.1579 0.00000
27 0.2828 0.00000
28 0.5248 0.00000
29 0.6576 0.00000
30 0.8542 0.00000
31 0.9781 0.00000
32 1.2107 0.00000
33 1.3532 0.00000
34 1.5506 0.00000
35 1.7889 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3138 2.00000
2 -24.0051 2.00000
3 -23.6308 2.00000
4 -23.3010 2.00000
5 -14.0811 2.00000
6 -13.4214 2.00000
7 -12.5562 2.00000
8 -11.5048 2.00000
9 -10.4150 2.00000
10 -10.0251 2.00000
11 -9.4333 2.00000
12 -9.3171 2.00000
13 -8.8707 2.00000
14 -8.6896 2.00000
15 -8.4123 2.00000
16 -8.1873 2.00000
17 -7.8230 2.00000
18 -7.3216 2.00000
19 -7.1968 2.00000
20 -7.0401 2.00000
21 -6.8298 2.00000
22 -6.2518 2.00042
23 -6.1573 2.00390
24 -6.0203 2.03758
25 -5.8339 1.95964
26 0.1153 0.00000
27 0.3342 0.00000
28 0.4692 0.00000
29 0.5935 0.00000
30 0.9317 0.00000
31 1.1474 0.00000
32 1.2245 0.00000
33 1.3801 0.00000
34 1.4213 0.00000
35 1.7270 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
13.671 -16.750 -0.048 -0.020 0.008 0.061 0.026 -0.010
-16.750 20.552 0.061 0.026 -0.010 -0.078 -0.033 0.013
-0.048 0.061 -10.247 0.014 -0.039 12.657 -0.019 0.052
-0.020 0.026 0.014 -10.245 0.062 -0.019 12.655 -0.083
0.008 -0.010 -0.039 0.062 -10.328 0.052 -0.083 12.765
0.061 -0.078 12.657 -0.019 0.052 -15.553 0.025 -0.069
0.026 -0.033 -0.019 12.655 -0.083 0.025 -15.550 0.112
-0.010 0.013 0.052 -0.083 12.765 -0.069 0.112 -15.699
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.170 0.070 -0.028 0.069 0.028 -0.011
0.571 0.140 0.157 0.066 -0.026 0.031 0.013 -0.005
0.170 0.157 2.282 -0.030 0.077 0.289 -0.020 0.053
0.070 0.066 -0.030 2.289 -0.121 -0.020 0.289 -0.085
-0.028 -0.026 0.077 -0.121 2.441 0.053 -0.085 0.400
0.069 0.031 0.289 -0.020 0.053 0.041 -0.006 0.015
0.028 0.013 -0.020 0.289 -0.085 -0.006 0.042 -0.024
-0.011 -0.005 0.053 -0.085 0.400 0.015 -0.024 0.074
------------------------ 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 -79.20917 1177.19278 -118.06599 -64.73215 -66.20785 -656.24392
Hartree 710.50429 1539.89614 701.14311 -45.40860 -45.61031 -470.41914
E(xc) -204.58090 -203.36146 -204.55095 -0.02860 -0.04969 -0.42950
Local -1226.03655 -3250.82699 -1179.84075 106.69948 111.73316 1113.19521
n-local 16.61133 15.75803 15.90659 -0.44065 -0.06297 0.38794
augment 8.17552 5.53553 8.22736 0.21879 -0.00313 0.51823
Kinetic 764.31289 705.79813 767.16765 3.87299 0.01311 12.36768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6895174 -2.4747880 -2.4799235 0.1812585 -0.1876793 -0.6235080
in kB -4.3090838 -3.9650493 -3.9732771 0.2904082 -0.3006955 -0.9989704
external PRESSURE = -4.0824701 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
-----------------------------------------------------------------------------------------------
-.432E+02 0.196E+03 0.619E+02 0.465E+02 -.216E+03 -.703E+02 -.332E+01 0.197E+02 0.839E+01 -.256E-03 -.120E-03 0.450E-03
-.453E+02 -.411E+02 0.136E+03 0.335E+02 0.379E+02 -.146E+03 0.117E+02 0.345E+01 0.963E+01 0.135E-03 0.103E-02 0.501E-03
0.376E+02 0.631E+02 -.155E+03 -.271E+02 -.668E+02 0.166E+03 -.105E+02 0.388E+01 -.112E+02 -.676E-03 0.124E-02 0.786E-03
0.577E+02 -.130E+03 0.280E+02 -.462E+02 0.109E+03 -.545E+02 -.115E+02 0.212E+02 0.268E+02 -.793E-03 0.422E-03 0.761E-03
0.113E+03 0.141E+03 -.909E+01 -.116E+03 -.143E+03 0.896E+01 0.267E+01 0.215E+01 0.175E+00 -.209E-03 0.352E-03 0.504E-03
-.170E+03 0.633E+02 0.354E+02 0.173E+03 -.634E+02 -.352E+02 -.352E+01 0.159E+00 -.220E+00 0.338E-03 -.793E-03 0.441E-03
0.976E+02 -.556E+02 -.151E+03 -.997E+02 0.574E+02 0.153E+03 0.209E+01 -.166E+01 -.275E+01 -.316E-03 0.576E-03 0.368E-03
-.430E+02 -.145E+03 0.537E+02 0.439E+02 0.149E+03 -.547E+02 -.717E+00 -.426E+01 0.912E+00 -.461E-03 0.127E-02 0.162E-03
0.992E+01 0.423E+02 -.282E+02 -.994E+01 -.449E+02 0.301E+02 0.515E-01 0.252E+01 -.193E+01 -.674E-04 -.777E-04 0.861E-04
0.454E+02 0.156E+02 0.270E+02 -.479E+02 -.155E+02 -.290E+02 0.249E+01 -.587E-01 0.196E+01 -.720E-04 0.713E-04 0.740E-04
-.328E+02 0.238E+02 0.373E+02 0.343E+02 -.252E+02 -.398E+02 -.145E+01 0.137E+01 0.251E+01 0.604E-04 -.542E-04 -.551E-04
-.451E+02 0.243E+01 -.294E+02 0.472E+02 -.200E+01 0.319E+02 -.195E+01 -.439E+00 -.245E+01 0.849E-04 0.478E-04 0.135E-03
0.496E+02 -.489E+01 -.172E+02 -.527E+02 0.480E+01 0.175E+02 0.314E+01 0.826E-01 -.236E+00 0.104E-03 0.107E-03 0.672E-04
-.886E+01 -.170E+02 -.475E+02 0.102E+02 0.179E+02 0.502E+02 -.140E+01 -.896E+00 -.269E+01 -.121E-03 0.632E-04 -.582E-04
0.259E+02 -.303E+02 0.261E+02 -.287E+02 0.314E+02 -.266E+02 0.292E+01 -.111E+01 0.393E+00 -.938E-04 0.390E-04 0.998E-04
-.246E+02 -.236E+02 0.336E+02 0.263E+02 0.245E+02 -.360E+02 -.167E+01 -.991E+00 0.236E+01 -.266E-04 0.756E-04 -.585E-04
-.300E+02 -.289E+02 -.233E+02 0.312E+02 0.299E+02 0.258E+02 -.133E+01 -.103E+01 -.253E+01 -.112E-03 0.478E-04 0.995E-04
0.173E+02 -.106E+03 -.784E+01 -.181E+02 0.115E+03 0.827E+01 0.670E+00 -.863E+01 -.298E+00 -.593E-04 -.175E-03 0.127E-03
-----------------------------------------------------------------------------------------------
0.116E+02 -.355E+02 -.288E+02 -.426E-13 0.000E+00 -.515E-13 -.116E+02 0.355E+02 0.288E+02 -.254E-02 0.413E-02 0.449E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68171 2.32804 4.81076 -0.035454 -0.051985 0.031101
5.29693 4.76408 3.87445 -0.106200 0.174299 -0.090987
3.27601 3.69269 6.67687 -0.006721 0.192075 0.125168
3.16215 6.18712 5.84227 -0.046022 -0.756095 0.233987
3.30481 2.37438 5.70393 -0.033776 0.001764 0.046058
5.90342 3.32348 4.33823 -0.057719 0.038306 0.009502
2.72202 5.17968 7.09041 0.047604 0.071797 -0.183168
5.28688 6.41457 3.88595 0.245370 0.123910 -0.135275
3.27963 1.18561 6.59547 0.025953 -0.077986 -0.047749
2.13443 2.39941 4.78646 -0.029520 -0.016387 -0.033115
6.57718 2.68407 3.18114 0.016793 -0.052346 -0.009589
6.82396 3.52785 5.48682 0.102071 -0.008257 0.053889
1.23700 5.14067 7.21079 0.001160 -0.013440 0.056459
3.37562 5.60382 8.36094 -0.036119 -0.063649 -0.006322
3.91825 6.96059 3.69438 0.073882 -0.011229 -0.104708
6.10848 6.89130 2.73164 0.073123 -0.050083 -0.022228
5.93516 6.92780 5.13714 -0.124499 -0.012843 -0.059632
3.07722 7.14001 5.90294 -0.109925 0.512151 0.136609
-----------------------------------------------------------------------------------
total drift: 0.021926 0.010716 -0.009159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2650508743 eV
energy without entropy= -90.2872622202 energy(sigma->0) = -90.27245466
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.232 2.983 0.004 4.220
4 1.244 2.959 0.010 4.212
5 0.671 0.959 0.309 1.940
6 0.672 0.963 0.312 1.946
7 0.672 0.956 0.297 1.925
8 0.685 0.970 0.204 1.860
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 159.798
User time (sec): 158.870
System time (sec): 0.928
Elapsed time (sec): 160.003
Maximum memory used (kb): 892740.
Average memory used (kb): N/A
Minor page faults: 175344
Major page faults: 0
Voluntary context switches: 4692