./iterations/neb0_image05_iter200_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 05:49:25
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 0.474 0.244 0.489- 6 1.63 5 1.65
2 0.559 0.499 0.498- 6 1.64 8 1.65
3 0.281 0.363 0.640- 5 1.63 7 1.65
4 0.187 0.597 0.525- 18 0.99 7 1.67
5 0.327 0.227 0.562- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.602 0.343 0.468- 11 1.48 12 1.50 1 1.63 2 1.64
7 0.244 0.522 0.663- 13 1.50 14 1.52 3 1.65 4 1.67
8 0.564 0.654 0.443- 17 1.49 15 1.51 16 1.51 2 1.65
9 0.339 0.117 0.661- 5 1.48
10 0.226 0.192 0.459- 5 1.49
11 0.645 0.337 0.326- 6 1.48
12 0.710 0.307 0.564- 6 1.50
13 0.134 0.522 0.765- 7 1.50
14 0.369 0.597 0.704- 7 1.52
15 0.477 0.731 0.539- 8 1.51
16 0.510 0.665 0.303- 8 1.51
17 0.704 0.706 0.440- 8 1.49
18 0.259 0.650 0.482- 4 0.99
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)
0.474377020 0.244184910 0.489272150
0.558799020 0.498864360 0.498476870
0.280605090 0.362791890 0.639779900
0.187361480 0.596976310 0.524955390
0.326884750 0.226979940 0.562317160
0.601651340 0.343476310 0.467637510
0.244043410 0.522317260 0.662660040
0.564157870 0.654394550 0.443067200
0.338570380 0.116758980 0.661141590
0.225772210 0.192247300 0.459178750
0.644642950 0.336815890 0.325659130
0.710415570 0.306806470 0.563962560
0.133994720 0.521945610 0.764548180
0.369142750 0.597048790 0.704330200
0.476773030 0.730697350 0.539170920
0.509837800 0.664907820 0.302523500
0.703897020 0.705580660 0.440447810
0.259159610 0.649723600 0.481929290
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)
0.47437702 0.24418491 0.48927215
0.55879902 0.49886436 0.49847687
0.28060509 0.36279189 0.63977990
0.18736148 0.59697631 0.52495539
0.32688475 0.22697994 0.56231716
0.60165134 0.34347631 0.46763751
0.24404341 0.52231726 0.66266004
0.56415787 0.65439455 0.44306720
0.33857038 0.11675898 0.66114159
0.22577221 0.19224730 0.45917875
0.64464295 0.33681589 0.32565913
0.71041557 0.30680647 0.56396256
0.13399472 0.52194561 0.76454818
0.36914275 0.59704879 0.70433020
0.47677303 0.73069735 0.53917092
0.50983780 0.66490782 0.30252350
0.70389702 0.70558066 0.44044781
0.25915961 0.64972360 0.48192929
position of ions in cartesian coordinates (Angst):
4.74377020 2.44184910 4.89272150
5.58799020 4.98864360 4.98476870
2.80605090 3.62791890 6.39779900
1.87361480 5.96976310 5.24955390
3.26884750 2.26979940 5.62317160
6.01651340 3.43476310 4.67637510
2.44043410 5.22317260 6.62660040
5.64157870 6.54394550 4.43067200
3.38570380 1.16758980 6.61141590
2.25772210 1.92247300 4.59178750
6.44642950 3.36815890 3.25659130
7.10415570 3.06806470 5.63962560
1.33994720 5.21945610 7.64548180
3.69142750 5.97048790 7.04330200
4.76773030 7.30697350 5.39170920
5.09837800 6.64907820 3.02523500
7.03897020 7.05580660 4.40447810
2.59159610 6.49723600 4.81929290
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3673353E+03 (-0.1429226E+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 = 936.00502860
-Hartree energ DENC = -2732.49097137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88185862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00562956
eigenvalues EBANDS = -268.77984044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.33526383 eV
energy without entropy = 367.34089339 energy(sigma->0) = 367.33714035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3624310E+03 (-0.3480456E+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 = 936.00502860
-Hartree energ DENC = -2732.49097137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88185862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01005795
eigenvalues EBANDS = -631.22656764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.90422416 eV
energy without entropy = 4.89416620 energy(sigma->0) = 4.90087151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1003234E+03 (-0.9997592E+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 = 936.00502860
-Hartree energ DENC = -2732.49097137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88185862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02246102
eigenvalues EBANDS = -731.56240916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41921430 eV
energy without entropy = -95.44167532 energy(sigma->0) = -95.42670131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4476149E+01 (-0.4465930E+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 = 936.00502860
-Hartree energ DENC = -2732.49097137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88185862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02856427
eigenvalues EBANDS = -736.04466134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89536323 eV
energy without entropy = -99.92392750 energy(sigma->0) = -99.90488465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8801736E-01 (-0.8797462E-01)
number of electron 50.0000072 magnetization
augmentation part 2.6599204 magnetization
Broyden mixing:
rms(total) = 0.22044E+01 rms(broyden)= 0.22034E+01
rms(prec ) = 0.27114E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2732.49097137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88185862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02841090
eigenvalues EBANDS = -736.13252533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98338059 eV
energy without entropy = -100.01179149 energy(sigma->0) = -99.99285089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8463943E+01 (-0.3066591E+01)
number of electron 50.0000062 magnetization
augmentation part 2.0972915 magnetization
Broyden mixing:
rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01
rms(prec ) = 0.12936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2834.18666840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56657789
PAW double counting = 3087.25015543 -3025.63099651
entropy T*S EENTRO = 0.02666989
eigenvalues EBANDS = -631.18535575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51943766 eV
energy without entropy = -91.54610756 energy(sigma->0) = -91.52832763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7846059E+00 (-0.1774876E+00)
number of electron 50.0000059 magnetization
augmentation part 2.0125331 magnetization
Broyden mixing:
rms(total) = 0.48039E+00 rms(broyden)= 0.48032E+00
rms(prec ) = 0.58539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
1.1332 1.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2859.43217796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58474199
PAW double counting = 4674.46778131 -4612.93881609
entropy T*S EENTRO = 0.02333016
eigenvalues EBANDS = -607.07987092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73483172 eV
energy without entropy = -90.75816188 energy(sigma->0) = -90.74260844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3672323E+00 (-0.5253345E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0355984 magnetization
Broyden mixing:
rms(total) = 0.16957E+00 rms(broyden)= 0.16955E+00
rms(prec ) = 0.23011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2143 1.0947 1.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2874.26970165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79290831
PAW double counting = 5369.66632784 -5308.13841533
entropy T*S EENTRO = 0.01961308
eigenvalues EBANDS = -593.07851145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36759940 eV
energy without entropy = -90.38721249 energy(sigma->0) = -90.37413710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8626497E-01 (-0.1381647E-01)
number of electron 50.0000061 magnetization
augmentation part 2.0379423 magnetization
Broyden mixing:
rms(total) = 0.43612E-01 rms(broyden)= 0.43588E-01
rms(prec ) = 0.85596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.3434 1.1003 1.1003 1.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2890.38178875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82343644
PAW double counting = 5687.48275889 -5626.01443488
entropy T*S EENTRO = 0.01824619
eigenvalues EBANDS = -577.84973211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28133443 eV
energy without entropy = -90.29958062 energy(sigma->0) = -90.28741649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.6316642E-02 (-0.4064013E-02)
number of electron 50.0000061 magnetization
augmentation part 2.0275683 magnetization
Broyden mixing:
rms(total) = 0.30720E-01 rms(broyden)= 0.30706E-01
rms(prec ) = 0.54281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
2.2350 2.2350 0.9200 1.1147 1.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2898.56338835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15665884
PAW double counting = 5713.74557683 -5652.28787451
entropy T*S EENTRO = 0.01842999
eigenvalues EBANDS = -569.98460039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27501779 eV
energy without entropy = -90.29344778 energy(sigma->0) = -90.28116112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3013901E-02 (-0.6464107E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0298584 magnetization
Broyden mixing:
rms(total) = 0.14536E-01 rms(broyden)= 0.14534E-01
rms(prec ) = 0.34355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
2.6446 2.0075 1.0649 1.0649 1.1871 1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2899.96236064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13259945
PAW double counting = 5667.95904865 -5606.47109503
entropy T*S EENTRO = 0.01871536
eigenvalues EBANDS = -568.59511928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27803169 eV
energy without entropy = -90.29674705 energy(sigma->0) = -90.28427014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2480509E-02 (-0.5670877E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0330981 magnetization
Broyden mixing:
rms(total) = 0.10936E-01 rms(broyden)= 0.10927E-01
rms(prec ) = 0.23224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
2.6652 2.6652 0.9716 1.1488 1.1488 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2902.49747775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20737897
PAW double counting = 5665.78001809 -5604.28132338
entropy T*S EENTRO = 0.01862006
eigenvalues EBANDS = -566.14790798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28051220 eV
energy without entropy = -90.29913226 energy(sigma->0) = -90.28671889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3104015E-02 (-0.1119228E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0330494 magnetization
Broyden mixing:
rms(total) = 0.81129E-02 rms(broyden)= 0.81122E-02
rms(prec ) = 0.15137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
3.7400 2.5757 2.0465 0.9177 1.0799 1.0799 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2903.72280579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19494927
PAW double counting = 5641.74132282 -5580.23571080
entropy T*S EENTRO = 0.01895370
eigenvalues EBANDS = -564.92050520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28361621 eV
energy without entropy = -90.30256991 energy(sigma->0) = -90.28993411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3182743E-02 (-0.1575843E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0314910 magnetization
Broyden mixing:
rms(total) = 0.56921E-02 rms(broyden)= 0.56886E-02
rms(prec ) = 0.91013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7742
4.6029 2.6359 2.3012 1.1598 1.1598 1.0731 0.9231 1.0562 1.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.27337691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23234175
PAW double counting = 5655.82848149 -5594.32457785
entropy T*S EENTRO = 0.01933827
eigenvalues EBANDS = -563.40918550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28679896 eV
energy without entropy = -90.30613723 energy(sigma->0) = -90.29324505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2818247E-02 (-0.7595016E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0305087 magnetization
Broyden mixing:
rms(total) = 0.39452E-02 rms(broyden)= 0.39426E-02
rms(prec ) = 0.57797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
5.4088 2.7227 2.2865 1.5919 1.0891 1.0891 1.0830 1.0830 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.76409716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24145146
PAW double counting = 5658.62615181 -5597.12523870
entropy T*S EENTRO = 0.01951660
eigenvalues EBANDS = -562.92758101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28961720 eV
energy without entropy = -90.30913380 energy(sigma->0) = -90.29612274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1276723E-02 (-0.4800159E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0319371 magnetization
Broyden mixing:
rms(total) = 0.35414E-02 rms(broyden)= 0.35392E-02
rms(prec ) = 0.48160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8930
6.3678 3.0960 2.4767 1.8252 0.9105 1.0067 1.0067 1.0798 1.0798 0.9870
0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.64789664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22600132
PAW double counting = 5654.20565173 -5592.70017027
entropy T*S EENTRO = 0.01973534
eigenvalues EBANDS = -563.03439519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29089393 eV
energy without entropy = -90.31062926 energy(sigma->0) = -90.29747237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5941614E-03 (-0.1470625E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0320991 magnetization
Broyden mixing:
rms(total) = 0.19843E-02 rms(broyden)= 0.19834E-02
rms(prec ) = 0.26640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7899
6.4184 3.0103 2.4331 1.8798 1.0930 1.0930 1.0506 1.0506 0.9299 0.9607
0.9607 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.71074404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22639086
PAW double counting = 5655.71487129 -5594.20964735
entropy T*S EENTRO = 0.01994216
eigenvalues EBANDS = -562.97248080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29148809 eV
energy without entropy = -90.31143025 energy(sigma->0) = -90.29813548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1150300E-03 (-0.4804997E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0317774 magnetization
Broyden mixing:
rms(total) = 0.91844E-03 rms(broyden)= 0.91759E-03
rms(prec ) = 0.15120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8465
6.9257 3.2698 2.4568 2.1192 0.9885 0.9885 1.1338 1.1338 1.1425 1.1425
0.9399 0.8815 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.71233319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22671695
PAW double counting = 5656.16407434 -5594.65921026
entropy T*S EENTRO = 0.01996487
eigenvalues EBANDS = -562.97099561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29160312 eV
energy without entropy = -90.31156798 energy(sigma->0) = -90.29825807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.3191530E-03 (-0.4126331E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0316461 magnetization
Broyden mixing:
rms(total) = 0.67392E-03 rms(broyden)= 0.67321E-03
rms(prec ) = 0.10350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9096
7.5668 3.9064 2.6812 2.3210 1.6982 0.9448 0.9448 1.0291 1.0291 1.0099
1.0099 0.9287 0.8319 0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.70310302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22592843
PAW double counting = 5656.63325134 -5595.12843264
entropy T*S EENTRO = 0.02008853
eigenvalues EBANDS = -562.97983470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29192227 eV
energy without entropy = -90.31201080 energy(sigma->0) = -90.29861845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8533091E-04 (-0.8489846E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0316049 magnetization
Broyden mixing:
rms(total) = 0.77617E-03 rms(broyden)= 0.77598E-03
rms(prec ) = 0.10794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
7.6163 4.1352 2.7171 2.3529 1.7327 0.9428 0.9428 1.0400 1.0400 1.0340
1.0340 0.9241 0.9112 0.9112 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.69519480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22563952
PAW double counting = 5656.78791643 -5595.28309316
entropy T*S EENTRO = 0.02018681
eigenvalues EBANDS = -562.98764219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29200760 eV
energy without entropy = -90.31219441 energy(sigma->0) = -90.29873654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1914173E-04 (-0.4736690E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0316296 magnetization
Broyden mixing:
rms(total) = 0.57044E-03 rms(broyden)= 0.57026E-03
rms(prec ) = 0.82889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
7.8571 4.3818 2.5446 2.5446 1.4571 1.4571 1.1737 1.1737 0.9536 0.9536
1.1415 1.1415 0.9234 0.9234 0.9077 0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.68454417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22514387
PAW double counting = 5656.54084983 -5595.03597168
entropy T*S EENTRO = 0.02026349
eigenvalues EBANDS = -562.99794788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29202674 eV
energy without entropy = -90.31229023 energy(sigma->0) = -90.29878124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2255256E-04 (-0.1296617E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0316911 magnetization
Broyden mixing:
rms(total) = 0.34257E-03 rms(broyden)= 0.34150E-03
rms(prec ) = 0.58666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8988
8.0079 4.7879 2.8413 2.5201 1.8743 1.1902 1.1902 1.2164 1.2164 0.9467
0.9467 1.0405 1.0405 0.9726 0.8567 0.8567 0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.67539117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22466152
PAW double counting = 5655.76411613 -5594.25949410
entropy T*S EENTRO = 0.02042104
eigenvalues EBANDS = -563.00654250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29204930 eV
energy without entropy = -90.31247034 energy(sigma->0) = -90.29885631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1391429E-05 (-0.5344072E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0316911 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.00502860
-Hartree energ DENC = -2905.68252961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22510862
PAW double counting = 5655.96721046 -5594.46271137
entropy T*S EENTRO = 0.02047904
eigenvalues EBANDS = -562.99978762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29205069 eV
energy without entropy = -90.31252973 energy(sigma->0) = -90.29887703
--------------------------------------------------------------------------------------------------------
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 -79.7552 2 -79.7595 3 -79.5960 4 -79.5586 5 -93.1207
6 -93.1456 7 -92.9625 8 -92.9691 9 -39.6459 10 -39.6508
11 -39.7203 12 -39.6462 13 -39.4714 14 -39.4167 15 -39.9519
16 -39.8243 17 -39.9255 18 -43.6819
E-fermi : -5.7568 XC(G=0): -2.6329 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2030 2.00000
2 -23.9628 2.00000
3 -23.6610 2.00000
4 -23.3401 2.00000
5 -14.0717 2.00000
6 -13.4216 2.00000
7 -12.4506 2.00000
8 -11.4364 2.00000
9 -10.5889 2.00000
10 -9.7607 2.00000
11 -9.6707 2.00000
12 -9.2804 2.00000
13 -8.8647 2.00000
14 -8.7857 2.00000
15 -8.4385 2.00000
16 -8.0423 2.00000
17 -7.8994 2.00000
18 -7.8041 2.00000
19 -7.2080 2.00000
20 -6.9402 2.00000
21 -6.6997 2.00000
22 -6.6066 2.00000
23 -6.3369 2.00032
24 -6.1014 2.03512
25 -5.9107 1.96343
26 -0.1605 0.00000
27 0.0812 0.00000
28 0.3413 0.00000
29 0.6196 0.00000
30 0.6976 0.00000
31 1.3267 0.00000
32 1.3679 0.00000
33 1.5180 0.00000
34 1.5627 0.00000
35 1.8321 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2035 2.00000
2 -23.9632 2.00000
3 -23.6615 2.00000
4 -23.3407 2.00000
5 -14.0718 2.00000
6 -13.4220 2.00000
7 -12.4512 2.00000
8 -11.4361 2.00000
9 -10.5899 2.00000
10 -9.7600 2.00000
11 -9.6699 2.00000
12 -9.2812 2.00000
13 -8.8674 2.00000
14 -8.7868 2.00000
15 -8.4392 2.00000
16 -8.0453 2.00000
17 -7.8968 2.00000
18 -7.8019 2.00000
19 -7.2104 2.00000
20 -6.9424 2.00000
21 -6.7023 2.00000
22 -6.6060 2.00000
23 -6.3380 2.00031
24 -6.1014 2.03515
25 -5.9138 1.97207
26 -0.0740 0.00000
27 0.2699 0.00000
28 0.3315 0.00000
29 0.5555 0.00000
30 0.7985 0.00000
31 0.9586 0.00000
32 1.2280 0.00000
33 1.3959 0.00000
34 1.5665 0.00000
35 1.6909 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2035 2.00000
2 -23.9633 2.00000
3 -23.6616 2.00000
4 -23.3405 2.00000
5 -14.0714 2.00000
6 -13.4222 2.00000
7 -12.4522 2.00000
8 -11.4371 2.00000
9 -10.5849 2.00000
10 -9.7593 2.00000
11 -9.6781 2.00000
12 -9.2801 2.00000
13 -8.8614 2.00000
14 -8.7867 2.00000
15 -8.4414 2.00000
16 -8.0503 2.00000
17 -7.8949 2.00000
18 -7.8053 2.00000
19 -7.2087 2.00000
20 -6.9370 2.00000
21 -6.7020 2.00000
22 -6.6073 2.00000
23 -6.3388 2.00031
24 -6.1005 2.03551
25 -5.9085 1.95718
26 -0.1230 0.00000
27 0.1167 0.00000
28 0.5552 0.00000
29 0.5774 0.00000
30 0.6062 0.00000
31 1.0400 0.00000
32 1.3351 0.00000
33 1.4025 0.00000
34 1.5104 0.00000
35 1.7538 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2036 2.00000
2 -23.9633 2.00000
3 -23.6616 2.00000
4 -23.3405 2.00000
5 -14.0719 2.00000
6 -13.4219 2.00000
7 -12.4509 2.00000
8 -11.4369 2.00000
9 -10.5891 2.00000
10 -9.7612 2.00000
11 -9.6710 2.00000
12 -9.2810 2.00000
13 -8.8651 2.00000
14 -8.7861 2.00000
15 -8.4392 2.00000
16 -8.0429 2.00000
17 -7.9001 2.00000
18 -7.8047 2.00000
19 -7.2082 2.00000
20 -6.9414 2.00000
21 -6.7001 2.00000
22 -6.6072 2.00000
23 -6.3381 2.00031
24 -6.1016 2.03503
25 -5.9118 1.96665
26 -0.1651 0.00000
27 0.1013 0.00000
28 0.5405 0.00000
29 0.6134 0.00000
30 0.7336 0.00000
31 0.9509 0.00000
32 1.3281 0.00000
33 1.5060 0.00000
34 1.6183 0.00000
35 1.6783 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2034 2.00000
2 -23.9633 2.00000
3 -23.6616 2.00000
4 -23.3406 2.00000
5 -14.0713 2.00000
6 -13.4222 2.00000
7 -12.4526 2.00000
8 -11.4360 2.00000
9 -10.5855 2.00000
10 -9.7583 2.00000
11 -9.6769 2.00000
12 -9.2805 2.00000
13 -8.8639 2.00000
14 -8.7873 2.00000
15 -8.4414 2.00000
16 -8.0527 2.00000
17 -7.8915 2.00000
18 -7.8028 2.00000
19 -7.2104 2.00000
20 -6.9383 2.00000
21 -6.7039 2.00000
22 -6.6058 2.00000
23 -6.3394 2.00030
24 -6.0996 2.03590
25 -5.9105 1.96298
26 -0.0193 0.00000
27 0.2402 0.00000
28 0.4558 0.00000
29 0.6314 0.00000
30 0.7263 0.00000
31 0.9804 0.00000
32 1.2076 0.00000
33 1.2790 0.00000
34 1.4386 0.00000
35 1.4724 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2035 2.00000
2 -23.9632 2.00000
3 -23.6616 2.00000
4 -23.3405 2.00000
5 -14.0713 2.00000
6 -13.4222 2.00000
7 -12.4523 2.00000
8 -11.4370 2.00000
9 -10.5848 2.00000
10 -9.7595 2.00000
11 -9.6780 2.00000
12 -9.2803 2.00000
13 -8.8614 2.00000
14 -8.7866 2.00000
15 -8.4415 2.00000
16 -8.0502 2.00000
17 -7.8948 2.00000
18 -7.8053 2.00000
19 -7.2082 2.00000
20 -6.9373 2.00000
21 -6.7017 2.00000
22 -6.6072 2.00000
23 -6.3392 2.00030
24 -6.1000 2.03573
25 -5.9086 1.95741
26 -0.1286 0.00000
27 0.1206 0.00000
28 0.5636 0.00000
29 0.7181 0.00000
30 0.8194 0.00000
31 1.0185 0.00000
32 1.0916 0.00000
33 1.2966 0.00000
34 1.4331 0.00000
35 1.5631 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2034 2.00000
2 -23.9633 2.00000
3 -23.6615 2.00000
4 -23.3407 2.00000
5 -14.0719 2.00000
6 -13.4220 2.00000
7 -12.4512 2.00000
8 -11.4361 2.00000
9 -10.5897 2.00000
10 -9.7600 2.00000
11 -9.6700 2.00000
12 -9.2813 2.00000
13 -8.8674 2.00000
14 -8.7868 2.00000
15 -8.4393 2.00000
16 -8.0452 2.00000
17 -7.8967 2.00000
18 -7.8019 2.00000
19 -7.2099 2.00000
20 -6.9430 2.00000
21 -6.7023 2.00000
22 -6.6057 2.00000
23 -6.3387 2.00031
24 -6.1006 2.03549
25 -5.9136 1.97158
26 -0.0762 0.00000
27 0.2328 0.00000
28 0.4857 0.00000
29 0.5903 0.00000
30 0.8874 0.00000
31 1.0026 0.00000
32 1.0937 0.00000
33 1.2823 0.00000
34 1.5121 0.00000
35 1.6036 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2031 2.00000
2 -23.9628 2.00000
3 -23.6611 2.00000
4 -23.3402 2.00000
5 -14.0711 2.00000
6 -13.4220 2.00000
7 -12.4523 2.00000
8 -11.4355 2.00000
9 -10.5851 2.00000
10 -9.7581 2.00000
11 -9.6766 2.00000
12 -9.2803 2.00000
13 -8.8636 2.00000
14 -8.7870 2.00000
15 -8.4412 2.00000
16 -8.0524 2.00000
17 -7.8910 2.00000
18 -7.8021 2.00000
19 -7.2095 2.00000
20 -6.9380 2.00000
21 -6.7031 2.00000
22 -6.6049 2.00000
23 -6.3394 2.00030
24 -6.0984 2.03643
25 -5.9101 1.96188
26 -0.0180 0.00000
27 0.2123 0.00000
28 0.4835 0.00000
29 0.7499 0.00000
30 0.9108 0.00000
31 1.0236 0.00000
32 1.1178 0.00000
33 1.2302 0.00000
34 1.2838 0.00000
35 1.5718 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
13.690 -16.775 -0.041 -0.023 0.005 0.051 0.029 -0.007
-16.775 20.585 0.052 0.029 -0.007 -0.065 -0.037 0.008
-0.041 0.052 -10.272 0.010 -0.052 12.692 -0.013 0.070
-0.023 0.029 0.010 -10.251 0.046 -0.013 12.664 -0.061
0.005 -0.007 -0.052 0.046 -10.363 0.070 -0.061 12.814
0.051 -0.065 12.692 -0.013 0.070 -15.601 0.018 -0.094
0.029 -0.037 -0.013 12.664 -0.061 0.018 -15.565 0.082
-0.007 0.008 0.070 -0.061 12.814 -0.094 0.082 -15.766
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.145 0.078 -0.015 0.058 0.032 -0.007
0.574 0.140 0.132 0.074 -0.019 0.026 0.015 -0.004
0.145 0.132 2.291 -0.026 0.109 0.294 -0.015 0.072
0.078 0.074 -0.026 2.259 -0.088 -0.014 0.267 -0.063
-0.015 -0.019 0.109 -0.088 2.471 0.072 -0.063 0.419
0.058 0.026 0.294 -0.014 0.072 0.042 -0.005 0.020
0.032 0.015 -0.015 0.267 -0.063 -0.005 0.037 -0.017
-0.007 -0.004 0.072 -0.063 0.419 0.020 -0.017 0.079
------------------------ 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 572.46414 1042.79173 -679.25289 -38.34238 -97.50475 -426.33987
Hartree 1250.96628 1456.68550 198.03751 -41.59601 -54.45474 -292.65534
E(xc) -203.88120 -203.24184 -204.25385 0.06810 -0.11177 -0.34401
Local -2403.01508 -3052.04558 -112.74869 85.91333 144.75380 704.10643
n-local 16.84511 16.26134 16.89946 1.01827 -1.59626 -0.45144
augment 7.19949 6.48154 7.87466 -0.51902 0.60196 0.71539
Kinetic 747.61572 722.18925 762.20793 -6.84262 8.58380 15.06101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2724853 -3.3449899 -3.7028264 -0.3003268 0.2720360 0.0921634
in kB -6.8452791 -5.3592670 -5.9325846 -0.4811768 0.4358499 0.1476621
external PRESSURE = -6.0457102 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
-----------------------------------------------------------------------------------------------
-.512E+02 0.179E+03 0.784E+02 0.533E+02 -.196E+03 -.878E+02 -.254E+01 0.165E+02 0.942E+01 0.239E-03 -.377E-02 -.134E-02
-.829E+02 -.722E+02 -.232E+02 0.738E+02 0.723E+02 0.404E+02 0.909E+01 0.122E+00 -.173E+02 0.279E-02 -.472E-02 -.283E-02
0.889E+02 0.648E+02 -.134E+03 -.918E+02 -.678E+02 0.146E+03 0.289E+01 0.327E+01 -.116E+02 0.198E-02 -.849E-02 -.256E-02
0.166E+03 -.106E+03 0.882E+02 -.205E+03 0.100E+03 -.972E+02 0.388E+02 0.585E+01 0.890E+01 -.899E-03 -.843E-03 -.388E-02
0.837E+02 0.156E+03 -.353E+01 -.863E+02 -.159E+03 0.381E+01 0.271E+01 0.297E+01 -.318E+00 0.752E-03 -.254E-02 -.126E-02
-.161E+03 0.637E+02 0.549E+02 0.164E+03 -.640E+02 -.562E+02 -.262E+01 0.435E+00 0.136E+01 0.397E-03 -.448E-02 -.695E-03
0.421E+02 -.747E+02 -.143E+03 -.420E+02 0.778E+02 0.145E+03 0.115E-01 -.315E+01 -.194E+01 0.420E-04 -.318E-02 -.224E-02
-.453E+02 -.145E+03 0.605E+02 0.456E+02 0.147E+03 -.616E+02 -.489E+00 -.261E+01 0.102E+01 0.104E-02 0.119E-02 -.145E-02
0.418E+01 0.413E+02 -.316E+02 -.390E+01 -.436E+02 0.338E+02 -.243E+00 0.237E+01 -.212E+01 0.147E-03 0.142E-03 -.466E-03
0.363E+02 0.252E+02 0.311E+02 -.385E+02 -.259E+02 -.334E+02 0.219E+01 0.744E+00 0.219E+01 0.398E-03 -.279E-03 0.505E-04
-.256E+02 0.103E+02 0.479E+02 0.266E+02 -.106E+02 -.510E+02 -.910E+00 0.127E+00 0.305E+01 -.526E-04 -.562E-03 0.192E-03
-.424E+02 0.174E+02 -.237E+02 0.445E+02 -.182E+02 0.255E+02 -.226E+01 0.747E+00 -.202E+01 -.172E-03 -.510E-03 -.307E-03
0.340E+02 -.721E+01 -.412E+02 -.361E+02 0.728E+01 0.431E+02 0.229E+01 0.294E-01 -.213E+01 -.501E-03 -.439E-03 0.262E-03
-.216E+02 -.296E+02 -.363E+02 0.237E+02 0.308E+02 0.372E+02 -.250E+01 -.148E+01 -.808E+00 0.621E-03 0.149E-03 0.371E-04
0.488E+01 -.370E+02 -.166E+02 -.640E+01 0.386E+02 0.184E+02 0.171E+01 -.151E+01 -.199E+01 0.221E-03 0.749E-03 -.283E-03
0.511E+01 -.171E+02 0.435E+02 -.615E+01 0.172E+02 -.460E+02 0.104E+01 -.221E+00 0.281E+01 0.948E-04 0.934E-04 -.199E-03
-.359E+02 -.246E+02 0.657E+01 0.389E+02 0.257E+02 -.654E+01 -.296E+01 -.107E+01 0.770E-01 0.122E-03 0.198E-03 -.162E-03
-.409E+02 -.632E+02 0.502E+02 0.457E+02 0.670E+02 -.535E+02 -.544E+01 -.421E+01 0.352E+01 -.178E-03 0.129E-03 -.498E-03
-----------------------------------------------------------------------------------------------
-.408E+02 -.188E+02 0.789E+01 0.782E-13 -.426E-13 0.000E+00 0.408E+02 0.189E+02 -.785E+01 0.705E-02 -.272E-01 -.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74377 2.44185 4.89272 -0.429741 -0.131829 0.104321
5.58799 4.98864 4.98477 -0.013015 0.226565 -0.051446
2.80605 3.62792 6.39780 -0.026283 0.230155 0.022082
1.87361 5.96976 5.24955 0.693156 0.267509 -0.141244
3.26885 2.26980 5.62317 0.119645 0.015745 -0.042062
6.01651 3.43476 4.67638 0.360226 0.133010 0.062492
2.44043 5.22317 6.62660 0.113430 -0.065694 0.235859
5.64158 6.54395 4.43067 -0.183728 -0.049923 -0.041594
3.38570 1.16759 6.61142 0.032750 -0.000259 0.079330
2.25772 1.92247 4.59179 0.027438 0.020567 -0.117199
6.44643 3.36816 3.25659 0.069927 -0.157060 -0.072877
7.10416 3.06806 5.63963 -0.113278 -0.025797 -0.153993
1.33995 5.21946 7.64548 0.200686 0.100995 -0.212068
3.69143 5.97049 7.04330 -0.407538 -0.307442 0.057060
4.76773 7.30697 5.39171 0.184788 0.064839 -0.272782
5.09838 6.64908 3.02523 0.006617 -0.055326 0.256057
7.03897 7.05581 4.40448 0.015403 0.063970 0.106306
2.59160 6.49724 4.81929 -0.650484 -0.330025 0.181758
-----------------------------------------------------------------------------------
total drift: -0.007631 0.013272 0.025048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2920506875 eV
energy without entropy= -90.3125297251 energy(sigma->0) = -90.29887703
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.235 2.973 0.005 4.213
3 1.232 2.981 0.004 4.218
4 1.250 2.921 0.011 4.182
5 0.670 0.954 0.308 1.933
6 0.672 0.963 0.314 1.949
7 0.672 0.943 0.288 1.903
8 0.687 0.972 0.200 1.858
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.149 0.001 0.000 0.150
15 0.149 0.001 0.000 0.150
16 0.149 0.001 0.000 0.149
17 0.150 0.001 0.000 0.151
18 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 9.16 15.69 1.13 25.99
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.969
User time (sec): 160.101
System time (sec): 0.868
Elapsed time (sec): 161.084
Maximum memory used (kb): 886792.
Average memory used (kb): N/A
Minor page faults: 179265
Major page faults: 0
Voluntary context switches: 2473