iterations/neb0_image07_iter212_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 06:23:14
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 0.228 0.496- 5 1.64 6 1.65
2 0.598 0.461 0.425- 8 1.64 6 1.64
3 0.309 0.348 0.676- 5 1.65 7 1.66
4 0.351 0.549 0.502- 7 1.64 8 1.66
5 0.335 0.216 0.581- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.616 0.300 0.453- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.291 0.511 0.650- 13 1.49 14 1.49 4 1.64 3 1.66
8 0.497 0.590 0.434- 17 1.48 16 1.49 2 1.64 4 1.66
9 0.344 0.098 0.671- 5 1.49
10 0.222 0.204 0.484- 5 1.49
11 0.660 0.234 0.327- 6 1.49
12 0.716 0.288 0.563- 6 1.49
13 0.148 0.551 0.648- 7 1.49
14 0.368 0.580 0.758- 7 1.49
15 0.342 0.921 0.503- 18 0.75
16 0.470 0.636 0.295- 8 1.49
17 0.559 0.693 0.521- 8 1.48
18 0.313 0.864 0.543- 15 0.75
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)
0.474108730 0.227822360 0.496438710
0.597710050 0.461320190 0.424511640
0.308672180 0.348332370 0.676466670
0.351097480 0.549132770 0.502286430
0.334574660 0.216136620 0.581397990
0.615892190 0.300394720 0.452622470
0.291099240 0.510996060 0.650150930
0.496517610 0.590416780 0.433689120
0.343593420 0.098223580 0.671285360
0.221867800 0.204105500 0.484451790
0.659831350 0.233540010 0.326796420
0.715736600 0.287871920 0.562999780
0.147740600 0.550601410 0.648216980
0.367615540 0.579671280 0.758107500
0.342271020 0.920699360 0.503396430
0.469762610 0.635553820 0.294696820
0.558561440 0.693436640 0.520653800
0.313433400 0.864262440 0.542888930
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)
0.47410873 0.22782236 0.49643871
0.59771005 0.46132019 0.42451164
0.30867218 0.34833237 0.67646667
0.35109748 0.54913277 0.50228643
0.33457466 0.21613662 0.58139799
0.61589219 0.30039472 0.45262247
0.29109924 0.51099606 0.65015093
0.49651761 0.59041678 0.43368912
0.34359342 0.09822358 0.67128536
0.22186780 0.20410550 0.48445179
0.65983135 0.23354001 0.32679642
0.71573660 0.28787192 0.56299978
0.14774060 0.55060141 0.64821698
0.36761554 0.57967128 0.75810750
0.34227102 0.92069936 0.50339643
0.46976261 0.63555382 0.29469682
0.55856144 0.69343664 0.52065380
0.31343340 0.86426244 0.54288893
position of ions in cartesian coordinates (Angst):
4.74108730 2.27822360 4.96438710
5.97710050 4.61320190 4.24511640
3.08672180 3.48332370 6.76466670
3.51097480 5.49132770 5.02286430
3.34574660 2.16136620 5.81397990
6.15892190 3.00394720 4.52622470
2.91099240 5.10996060 6.50150930
4.96517610 5.90416780 4.33689120
3.43593420 0.98223580 6.71285360
2.21867800 2.04105500 4.84451790
6.59831350 2.33540010 3.26796420
7.15736600 2.87871920 5.62999780
1.47740600 5.50601410 6.48216980
3.67615540 5.79671280 7.58107500
3.42271020 9.20699360 5.03396430
4.69762610 6.35553820 2.94696820
5.58561440 6.93436640 5.20653800
3.13433400 8.64262440 5.42888930
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4068 (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) : 0.3706401E+03 (-0.1431926E+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 = 1091.71734277
-Hartree energ DENC = -2884.11449629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10801762
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00158122
eigenvalues EBANDS = -269.79396535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.64013552 eV
energy without entropy = 370.64171674 energy(sigma->0) = 370.64066260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3670233E+03 (-0.3550051E+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 = 1091.71734277
-Hartree energ DENC = -2884.11449629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10801762
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01094375
eigenvalues EBANDS = -636.82983325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.61679260 eV
energy without entropy = 3.60584885 energy(sigma->0) = 3.61314468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1002757E+03 (-0.9997864E+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 = 1091.71734277
-Hartree energ DENC = -2884.11449629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10801762
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01514896
eigenvalues EBANDS = -737.10977083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65893977 eV
energy without entropy = -96.67408873 energy(sigma->0) = -96.66398942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4407179E+01 (-0.4395376E+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 = 1091.71734277
-Hartree energ DENC = -2884.11449629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10801762
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01879198
eigenvalues EBANDS = -741.52059325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06611918 eV
energy without entropy = -101.08491116 energy(sigma->0) = -101.07238317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8791226E-01 (-0.8785929E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6903908 magnetization
Broyden mixing:
rms(total) = 0.22575E+01 rms(broyden)= 0.22566E+01
rms(prec ) = 0.27602E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -2884.11449629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10801762
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01846309
eigenvalues EBANDS = -741.60817663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15403145 eV
energy without entropy = -101.17249454 energy(sigma->0) = -101.16018581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8590970E+01 (-0.3076292E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1203803 magnetization
Broyden mixing:
rms(total) = 0.11815E+01 rms(broyden)= 0.11812E+01
rms(prec ) = 0.13135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
1.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -2985.36464351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90941099
PAW double counting = 3140.29065127 -3078.66072030
entropy T*S EENTRO = 0.02021303
eigenvalues EBANDS = -637.11046671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56306126 eV
energy without entropy = -92.58327429 energy(sigma->0) = -92.56979894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8436138E+00 (-0.1731634E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0354289 magnetization
Broyden mixing:
rms(total) = 0.47939E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1146 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3011.38916332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05113095
PAW double counting = 4824.79138322 -4763.27439352
entropy T*S EENTRO = 0.01858404
eigenvalues EBANDS = -612.26948282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71944748 eV
energy without entropy = -91.73803151 energy(sigma->0) = -91.72564215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3726647E+00 (-0.5422973E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0558306 magnetization
Broyden mixing:
rms(total) = 0.16166E+00 rms(broyden)= 0.16165E+00
rms(prec ) = 0.22073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.1944 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3026.88887174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34073140
PAW double counting = 5585.57115760 -5524.06193700
entropy T*S EENTRO = 0.01645082
eigenvalues EBANDS = -597.67680785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34678282 eV
energy without entropy = -91.36323364 energy(sigma->0) = -91.35226643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8112607E-01 (-0.1294881E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0566125 magnetization
Broyden mixing:
rms(total) = 0.41971E-01 rms(broyden)= 0.41950E-01
rms(prec ) = 0.84565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
2.4402 1.0910 1.0910 1.6783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3042.64503694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34229667
PAW double counting = 5881.93417774 -5820.48025877
entropy T*S EENTRO = 0.01602516
eigenvalues EBANDS = -582.78535458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26565675 eV
energy without entropy = -91.28168192 energy(sigma->0) = -91.27099847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8675644E-02 (-0.3972257E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0471380 magnetization
Broyden mixing:
rms(total) = 0.28448E-01 rms(broyden)= 0.28437E-01
rms(prec ) = 0.51899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6521
2.4937 2.4937 0.9595 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3052.17191016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71311927
PAW double counting = 5894.89239193 -5833.44949201
entropy T*S EENTRO = 0.01649914
eigenvalues EBANDS = -573.61008325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25698111 eV
energy without entropy = -91.27348025 energy(sigma->0) = -91.26248082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4419591E-02 (-0.1122595E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0537319 magnetization
Broyden mixing:
rms(total) = 0.14355E-01 rms(broyden)= 0.14347E-01
rms(prec ) = 0.29627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
2.7387 2.0428 1.6785 0.9640 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3053.81020002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63649805
PAW double counting = 5814.81913163 -5753.33230764
entropy T*S EENTRO = 0.01672611
eigenvalues EBANDS = -571.94374281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26140070 eV
energy without entropy = -91.27812681 energy(sigma->0) = -91.26697607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2910224E-02 (-0.2302424E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0531967 magnetization
Broyden mixing:
rms(total) = 0.92418E-02 rms(broyden)= 0.92412E-02
rms(prec ) = 0.18594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8063
3.7091 2.5595 2.0804 1.1493 1.1493 0.9618 1.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3056.57860974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73445387
PAW double counting = 5836.67860645 -5775.19158266
entropy T*S EENTRO = 0.01657876
eigenvalues EBANDS = -569.27625157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26431092 eV
energy without entropy = -91.28088968 energy(sigma->0) = -91.26983718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3923509E-02 (-0.1669669E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0517950 magnetization
Broyden mixing:
rms(total) = 0.51228E-02 rms(broyden)= 0.51202E-02
rms(prec ) = 0.94045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
3.7910 2.4206 2.2027 0.9397 1.1292 1.1292 1.1527 1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3058.41733330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75035630
PAW double counting = 5833.36596863 -5771.87562177
entropy T*S EENTRO = 0.01652881
eigenvalues EBANDS = -567.46062707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26823443 eV
energy without entropy = -91.28476324 energy(sigma->0) = -91.27374404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2626355E-02 (-0.5672277E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0525148 magnetization
Broyden mixing:
rms(total) = 0.34189E-02 rms(broyden)= 0.34172E-02
rms(prec ) = 0.62773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8723
5.1864 2.5344 2.3922 1.1332 1.1332 1.3406 0.9253 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3058.71812660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74776533
PAW double counting = 5834.60970243 -5773.11952036
entropy T*S EENTRO = 0.01676588
eigenvalues EBANDS = -567.15994143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27086079 eV
energy without entropy = -91.28762667 energy(sigma->0) = -91.27644942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2035773E-02 (-0.3514265E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0515992 magnetization
Broyden mixing:
rms(total) = 0.31349E-02 rms(broyden)= 0.31335E-02
rms(prec ) = 0.46807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8796
5.8395 2.7267 2.1722 1.9716 1.1220 1.1220 0.9401 0.9401 0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3059.12081817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75563700
PAW double counting = 5839.88854366 -5778.40202308
entropy T*S EENTRO = 0.01676965
eigenvalues EBANDS = -566.76349958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27289656 eV
energy without entropy = -91.28966621 energy(sigma->0) = -91.27848645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9117787E-03 (-0.1488394E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0515151 magnetization
Broyden mixing:
rms(total) = 0.14239E-02 rms(broyden)= 0.14228E-02
rms(prec ) = 0.24553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
6.7795 3.0481 2.5196 1.9095 1.1730 1.1730 1.1923 0.9438 1.0611 1.0219
1.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3059.10011527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74935179
PAW double counting = 5837.68336679 -5776.19591366
entropy T*S EENTRO = 0.01667473
eigenvalues EBANDS = -566.77966669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27380834 eV
energy without entropy = -91.29048307 energy(sigma->0) = -91.27936658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7979411E-03 (-0.1164114E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0518816 magnetization
Broyden mixing:
rms(total) = 0.14518E-02 rms(broyden)= 0.14511E-02
rms(prec ) = 0.19216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9718
6.9860 3.3287 2.4123 2.2800 1.4628 1.1454 1.1454 0.9218 1.0043 1.0043
0.9856 0.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3059.03530602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74560920
PAW double counting = 5837.25867473 -5775.76985243
entropy T*S EENTRO = 0.01664429
eigenvalues EBANDS = -566.84287002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27460628 eV
energy without entropy = -91.29125057 energy(sigma->0) = -91.28015438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2020568E-03 (-0.1620284E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0519257 magnetization
Broyden mixing:
rms(total) = 0.86843E-03 rms(broyden)= 0.86832E-03
rms(prec ) = 0.11386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0541
7.3896 3.8354 2.5493 2.5493 1.6676 1.0753 1.0753 1.1987 1.1987 1.1430
1.1430 0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3059.01624350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74356016
PAW double counting = 5835.48648195 -5773.99744834
entropy T*S EENTRO = 0.01667647
eigenvalues EBANDS = -566.86032905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27480834 eV
energy without entropy = -91.29148481 energy(sigma->0) = -91.28036716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1563276E-03 (-0.4839378E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0517717 magnetization
Broyden mixing:
rms(total) = 0.80737E-03 rms(broyden)= 0.80645E-03
rms(prec ) = 0.10387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.5329 4.3052 2.5958 2.4150 1.9591 1.0998 1.0998 1.1579 1.1579 1.1020
1.1020 0.9454 0.9171 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3059.01274838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74382788
PAW double counting = 5835.88649884 -5774.39767496
entropy T*S EENTRO = 0.01670584
eigenvalues EBANDS = -566.86406785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27496467 eV
energy without entropy = -91.29167050 energy(sigma->0) = -91.28053328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1537000E-04 (-0.4561851E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0517918 magnetization
Broyden mixing:
rms(total) = 0.38840E-03 rms(broyden)= 0.38832E-03
rms(prec ) = 0.50175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9997
7.7548 4.4397 2.7588 2.3637 1.9269 1.1387 1.1387 1.0699 1.0699 1.1765
1.1765 0.9416 0.9416 1.0491 1.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3059.01265326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74419172
PAW double counting = 5836.14965173 -5774.66077084
entropy T*S EENTRO = 0.01667916
eigenvalues EBANDS = -566.86457252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27498004 eV
energy without entropy = -91.29165920 energy(sigma->0) = -91.28053976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1577787E-04 (-0.4717616E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0517333 magnetization
Broyden mixing:
rms(total) = 0.14447E-03 rms(broyden)= 0.14406E-03
rms(prec ) = 0.21143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.8556 4.6763 2.6423 2.6423 1.8887 1.8887 1.1508 1.1508 1.0947 1.0947
1.1271 1.1271 0.9278 0.9278 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3059.02102613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74474683
PAW double counting = 5836.22192220 -5774.73323100
entropy T*S EENTRO = 0.01667919
eigenvalues EBANDS = -566.85658087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27499581 eV
energy without entropy = -91.29167500 energy(sigma->0) = -91.28055554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1596196E-04 (-0.3093610E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0517693 magnetization
Broyden mixing:
rms(total) = 0.18312E-03 rms(broyden)= 0.18298E-03
rms(prec ) = 0.23392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0099
7.9849 4.9526 2.9214 2.7669 2.3787 1.9450 1.1013 1.1013 1.1470 1.1470
1.0102 1.0102 1.0329 1.0329 0.9450 0.9450 0.7465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3059.01356890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74438416
PAW double counting = 5836.17065143 -5774.68195440
entropy T*S EENTRO = 0.01666825
eigenvalues EBANDS = -566.86368628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27501178 eV
energy without entropy = -91.29168003 energy(sigma->0) = -91.28056786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1866874E-05 (-0.8905732E-07)
number of electron 50.0000022 magnetization
augmentation part 2.0517693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.71734277
-Hartree energ DENC = -3059.01385919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74440609
PAW double counting = 5836.23406364 -5774.74538685
entropy T*S EENTRO = 0.01666783
eigenvalues EBANDS = -566.86339913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27501364 eV
energy without entropy = -91.29168148 energy(sigma->0) = -91.28056959
--------------------------------------------------------------------------------------------------------
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 -79.7294 2 -79.7546 3 -79.6311 4 -79.7595 5 -93.0846
6 -93.2128 7 -93.1553 8 -93.2078 9 -39.6210 10 -39.5951
11 -39.6825 12 -39.6611 13 -39.7371 14 -39.7227 15 -40.5885
16 -39.7634 17 -39.7612 18 -40.5742
E-fermi : -5.7200 XC(G=0): -2.5805 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3278 2.00000
2 -23.7997 2.00000
3 -23.7764 2.00000
4 -23.2454 2.00000
5 -14.2222 2.00000
6 -13.0760 2.00000
7 -12.9695 2.00000
8 -11.0315 2.00000
9 -10.3572 2.00000
10 -9.6208 2.00000
11 -9.3567 2.00000
12 -9.3261 2.00000
13 -9.1735 2.00000
14 -9.0119 2.00000
15 -8.7295 2.00000
16 -8.6565 2.00000
17 -8.0955 2.00000
18 -7.6717 2.00000
19 -7.5193 2.00000
20 -7.2329 2.00000
21 -7.0504 2.00000
22 -6.8938 2.00000
23 -6.2799 2.00055
24 -6.1178 2.01656
25 -5.8760 1.96962
26 0.1749 0.00000
27 0.3596 0.00000
28 0.5152 0.00000
29 0.5935 0.00000
30 0.7288 0.00000
31 1.1798 0.00000
32 1.3831 0.00000
33 1.5108 0.00000
34 1.5342 0.00000
35 1.7457 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3283 2.00000
2 -23.8002 2.00000
3 -23.7767 2.00000
4 -23.2460 2.00000
5 -14.2224 2.00000
6 -13.0764 2.00000
7 -12.9699 2.00000
8 -11.0319 2.00000
9 -10.3558 2.00000
10 -9.6221 2.00000
11 -9.3564 2.00000
12 -9.3272 2.00000
13 -9.1759 2.00000
14 -9.0119 2.00000
15 -8.7287 2.00000
16 -8.6576 2.00000
17 -8.0957 2.00000
18 -7.6731 2.00000
19 -7.5208 2.00000
20 -7.2331 2.00000
21 -7.0514 2.00000
22 -6.8944 2.00000
23 -6.2798 2.00055
24 -6.1165 2.01692
25 -5.8820 1.98511
26 0.2943 0.00000
27 0.3348 0.00000
28 0.4868 0.00000
29 0.7121 0.00000
30 0.7959 0.00000
31 0.9450 0.00000
32 1.3115 0.00000
33 1.4670 0.00000
34 1.4997 0.00000
35 1.7450 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3282 2.00000
2 -23.8002 2.00000
3 -23.7768 2.00000
4 -23.2459 2.00000
5 -14.2217 2.00000
6 -13.0783 2.00000
7 -12.9708 2.00000
8 -11.0313 2.00000
9 -10.2828 2.00000
10 -9.7027 2.00000
11 -9.5016 2.00000
12 -9.3231 2.00000
13 -9.1793 2.00000
14 -8.8343 2.00000
15 -8.7288 2.00000
16 -8.6501 2.00000
17 -8.1169 2.00000
18 -7.6715 2.00000
19 -7.5192 2.00000
20 -7.2286 2.00000
21 -7.0628 2.00000
22 -6.9035 2.00000
23 -6.2757 2.00061
24 -6.1177 2.01660
25 -5.8793 1.97832
26 0.2505 0.00000
27 0.2887 0.00000
28 0.5241 0.00000
29 0.5561 0.00000
30 0.9499 0.00000
31 0.9792 0.00000
32 1.3542 0.00000
33 1.5538 0.00000
34 1.6755 0.00000
35 1.8091 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3282 2.00000
2 -23.8002 2.00000
3 -23.7767 2.00000
4 -23.2460 2.00000
5 -14.2223 2.00000
6 -13.0763 2.00000
7 -12.9698 2.00000
8 -11.0320 2.00000
9 -10.3571 2.00000
10 -9.6214 2.00000
11 -9.3572 2.00000
12 -9.3268 2.00000
13 -9.1741 2.00000
14 -9.0127 2.00000
15 -8.7303 2.00000
16 -8.6563 2.00000
17 -8.0963 2.00000
18 -7.6725 2.00000
19 -7.5200 2.00000
20 -7.2336 2.00000
21 -7.0497 2.00000
22 -6.8947 2.00000
23 -6.2821 2.00052
24 -6.1178 2.01656
25 -5.8777 1.97419
26 0.2293 0.00000
27 0.4554 0.00000
28 0.5155 0.00000
29 0.6985 0.00000
30 0.7136 0.00000
31 0.7848 0.00000
32 1.3509 0.00000
33 1.4583 0.00000
34 1.6763 0.00000
35 1.7128 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3281 2.00000
2 -23.8002 2.00000
3 -23.7768 2.00000
4 -23.2460 2.00000
5 -14.2216 2.00000
6 -13.0785 2.00000
7 -12.9708 2.00000
8 -11.0312 2.00000
9 -10.2810 2.00000
10 -9.7028 2.00000
11 -9.5019 2.00000
12 -9.3237 2.00000
13 -9.1810 2.00000
14 -8.8334 2.00000
15 -8.7276 2.00000
16 -8.6508 2.00000
17 -8.1165 2.00000
18 -7.6718 2.00000
19 -7.5196 2.00000
20 -7.2280 2.00000
21 -7.0632 2.00000
22 -6.9031 2.00000
23 -6.2750 2.00062
24 -6.1159 2.01708
25 -5.8846 1.99143
26 0.3014 0.00000
27 0.3564 0.00000
28 0.4907 0.00000
29 0.6287 0.00000
30 0.9363 0.00000
31 1.0410 0.00000
32 1.3876 0.00000
33 1.4221 0.00000
34 1.5169 0.00000
35 1.6350 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3282 2.00000
2 -23.8001 2.00000
3 -23.7768 2.00000
4 -23.2460 2.00000
5 -14.2216 2.00000
6 -13.0783 2.00000
7 -12.9708 2.00000
8 -11.0312 2.00000
9 -10.2825 2.00000
10 -9.7027 2.00000
11 -9.5018 2.00000
12 -9.3230 2.00000
13 -9.1795 2.00000
14 -8.8343 2.00000
15 -8.7288 2.00000
16 -8.6496 2.00000
17 -8.1173 2.00000
18 -7.6715 2.00000
19 -7.5192 2.00000
20 -7.2285 2.00000
21 -7.0617 2.00000
22 -6.9032 2.00000
23 -6.2773 2.00059
24 -6.1169 2.01681
25 -5.8802 1.98065
26 0.2232 0.00000
27 0.3342 0.00000
28 0.5752 0.00000
29 0.6319 0.00000
30 0.9337 0.00000
31 1.0992 0.00000
32 1.2656 0.00000
33 1.4293 0.00000
34 1.4931 0.00000
35 1.7087 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3282 2.00000
2 -23.8001 2.00000
3 -23.7767 2.00000
4 -23.2460 2.00000
5 -14.2224 2.00000
6 -13.0764 2.00000
7 -12.9699 2.00000
8 -11.0319 2.00000
9 -10.3555 2.00000
10 -9.6223 2.00000
11 -9.3565 2.00000
12 -9.3273 2.00000
13 -9.1758 2.00000
14 -9.0124 2.00000
15 -8.7286 2.00000
16 -8.6569 2.00000
17 -8.0962 2.00000
18 -7.6728 2.00000
19 -7.5206 2.00000
20 -7.2329 2.00000
21 -7.0502 2.00000
22 -6.8943 2.00000
23 -6.2814 2.00053
24 -6.1155 2.01717
25 -5.8833 1.98828
26 0.2667 0.00000
27 0.4220 0.00000
28 0.4882 0.00000
29 0.7378 0.00000
30 0.9197 0.00000
31 0.9515 0.00000
32 1.1667 0.00000
33 1.3950 0.00000
34 1.6070 0.00000
35 1.6736 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3278 2.00000
2 -23.7998 2.00000
3 -23.7764 2.00000
4 -23.2456 2.00000
5 -14.2215 2.00000
6 -13.0783 2.00000
7 -12.9706 2.00000
8 -11.0308 2.00000
9 -10.2806 2.00000
10 -9.7025 2.00000
11 -9.5019 2.00000
12 -9.3233 2.00000
13 -9.1810 2.00000
14 -8.8331 2.00000
15 -8.7273 2.00000
16 -8.6498 2.00000
17 -8.1166 2.00000
18 -7.6712 2.00000
19 -7.5192 2.00000
20 -7.2270 2.00000
21 -7.0616 2.00000
22 -6.9023 2.00000
23 -6.2760 2.00061
24 -6.1143 2.01751
25 -5.8851 1.99263
26 0.2496 0.00000
27 0.3875 0.00000
28 0.5375 0.00000
29 0.6353 0.00000
30 1.0833 0.00000
31 1.1902 0.00000
32 1.3630 0.00000
33 1.4297 0.00000
34 1.4976 0.00000
35 1.6946 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.773 -0.029 -0.021 0.001 0.037 0.027 -0.001
-16.773 20.582 0.037 0.027 -0.001 -0.047 -0.034 0.001
-0.029 0.037 -10.250 0.013 -0.040 12.662 -0.017 0.053
-0.021 0.027 0.013 -10.257 0.061 -0.017 12.671 -0.082
0.001 -0.001 -0.040 0.061 -10.361 0.053 -0.082 12.810
0.037 -0.047 12.662 -0.017 0.053 -15.562 0.023 -0.071
0.027 -0.034 -0.017 12.671 -0.082 0.023 -15.573 0.110
-0.001 0.001 0.053 -0.082 12.810 -0.071 0.110 -15.761
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.099 0.073 -0.007 0.040 0.029 -0.002
0.576 0.139 0.095 0.068 -0.002 0.018 0.013 -0.001
0.099 0.095 2.249 -0.029 0.076 0.270 -0.018 0.054
0.073 0.068 -0.029 2.288 -0.121 -0.018 0.283 -0.084
-0.007 -0.002 0.076 -0.121 2.481 0.054 -0.084 0.424
0.040 0.018 0.270 -0.018 0.054 0.036 -0.006 0.015
0.029 0.013 -0.018 0.283 -0.084 -0.006 0.041 -0.024
-0.002 -0.001 0.054 -0.084 0.424 0.015 -0.024 0.081
------------------------ 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 324.75609 1145.40678 -378.44764 -71.22524 -138.37726 -685.68154
Hartree 980.66772 1618.94261 459.40620 -52.51683 -89.90266 -445.55780
E(xc) -204.35755 -203.94180 -204.76762 0.04689 -0.18207 -0.61662
Local -1880.46111 -3325.04483 -671.31991 124.94994 221.10093 1107.71714
n-local 14.57466 14.60969 15.92839 -0.87844 0.92505 1.06776
augment 7.40999 6.95534 7.87199 0.07239 0.12023 0.72343
Kinetic 746.28887 732.89973 760.69892 -0.56236 6.33074 22.12972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5882614 -2.6394328 -3.0966081 -0.1136536 0.0149630 -0.2179090
in kB -5.7490310 -4.2288394 -4.9613153 -0.1820933 0.0239733 -0.3491288
external PRESSURE = -4.9797286 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
-----------------------------------------------------------------------------------------------
-.388E+02 0.174E+03 0.600E+02 0.392E+02 -.186E+03 -.687E+02 -.159E-01 0.121E+02 0.857E+01 0.183E-03 -.217E-03 -.300E-03
-.185E+03 -.662E+02 0.997E+02 0.201E+03 0.723E+02 -.107E+03 -.163E+02 -.617E+01 0.731E+01 0.214E-03 0.138E-03 -.201E-03
0.963E+02 0.540E+02 -.207E+03 -.975E+02 -.594E+02 0.230E+03 0.120E+01 0.578E+01 -.231E+02 -.414E-03 0.299E-03 -.516E-03
0.127E+03 -.122E+03 0.847E+02 -.143E+03 0.122E+03 -.101E+03 0.161E+02 0.588E-01 0.158E+02 -.390E-04 0.344E-03 -.183E-03
0.103E+03 0.147E+03 -.181E+02 -.105E+03 -.150E+03 0.183E+02 0.236E+01 0.252E+01 -.360E-01 0.122E-03 -.103E-02 -.752E-03
-.162E+03 0.896E+02 0.379E+02 0.165E+03 -.912E+02 -.382E+02 -.344E+01 0.135E+01 0.293E+00 -.805E-04 0.561E-03 -.150E-03
0.101E+03 -.107E+03 -.128E+03 -.102E+03 0.109E+03 0.129E+03 0.697E+00 -.262E+01 -.130E+01 -.915E-04 0.137E-02 -.375E-03
-.500E+02 -.160E+03 0.778E+02 0.508E+02 0.163E+03 -.785E+02 -.106E+01 -.325E+01 0.721E+00 0.824E-04 -.444E-03 0.497E-04
0.609E+01 0.405E+02 -.318E+02 -.590E+01 -.430E+02 0.338E+02 -.193E+00 0.256E+01 -.194E+01 -.153E-04 -.111E-03 -.259E-04
0.439E+02 0.193E+02 0.279E+02 -.462E+02 -.196E+02 -.299E+02 0.238E+01 0.247E+00 0.204E+01 0.299E-05 -.451E-04 -.184E-04
-.267E+02 0.261E+02 0.412E+02 0.276E+02 -.275E+02 -.438E+02 -.919E+00 0.143E+01 0.269E+01 -.115E-04 0.321E-04 0.860E-05
-.434E+02 0.126E+02 -.287E+02 0.455E+02 -.129E+02 0.309E+02 -.211E+01 0.240E+00 -.232E+01 -.130E-04 0.382E-04 -.307E-04
0.491E+02 -.198E+02 -.114E+02 -.522E+02 0.206E+02 0.114E+02 0.308E+01 -.867E+00 0.637E-01 0.265E-04 0.577E-04 0.114E-04
-.112E+02 -.288E+02 -.460E+02 0.128E+02 0.302E+02 0.483E+02 -.162E+01 -.143E+01 -.230E+01 -.238E-04 0.105E-03 0.487E-05
-.912E+00 -.102E+02 0.146E+02 0.294E+01 0.141E+02 -.174E+02 -.198E+01 -.385E+01 0.270E+01 -.988E-05 -.348E-04 0.427E-04
0.310E+01 -.260E+02 0.487E+02 -.370E+01 0.270E+02 -.516E+02 0.575E+00 -.951E+00 0.302E+01 0.159E-04 -.167E-04 0.318E-04
-.275E+02 -.412E+02 -.176E+02 0.289E+02 0.435E+02 0.194E+02 -.132E+01 -.222E+01 -.189E+01 -.489E-04 -.361E-04 -.281E-04
0.167E+02 0.893E+01 -.115E+02 -.187E+02 -.129E+02 0.142E+02 0.198E+01 0.384E+01 -.271E+01 0.294E-04 0.309E-04 -.940E-07
-----------------------------------------------------------------------------------------------
0.590E+00 -.871E+01 -.751E+01 -.533E-13 -.959E-13 0.764E-13 -.604E+00 0.873E+01 0.753E+01 -.710E-04 0.104E-02 -.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74109 2.27822 4.96439 0.355589 0.188269 -0.107262
5.97710 4.61320 4.24512 -0.140643 -0.069455 0.045296
3.08672 3.48332 6.76467 -0.037486 0.300031 -0.067179
3.51097 5.49133 5.02286 0.374431 0.161725 -0.322492
3.34575 2.16137 5.81398 -0.161531 -0.040175 0.126635
6.15892 3.00395 4.52622 -0.139762 -0.186992 0.059006
2.91099 5.10996 6.50151 -0.065107 -0.262091 0.239893
4.96518 5.90417 4.33689 -0.249086 -0.121594 0.025199
3.43593 0.98224 6.71285 0.000676 0.082611 0.018860
2.21868 2.04105 4.84452 0.056603 -0.054500 -0.018858
6.59831 2.33540 3.26796 0.022197 0.075302 0.088900
7.15737 2.87872 5.63000 -0.062994 -0.087872 -0.068240
1.47741 5.50601 6.48217 0.005182 -0.092697 0.070462
3.67616 5.79671 7.58108 -0.032302 0.038282 -0.031305
3.42271 9.20699 5.03396 0.052085 0.033638 -0.104202
4.69763 6.35554 2.94697 -0.026266 0.085464 0.060292
5.58561 6.93437 5.20654 0.111863 0.073832 -0.049263
3.13433 8.64262 5.42889 -0.063449 -0.123776 0.034258
-----------------------------------------------------------------------------------
total drift: -0.013610 0.023865 0.011193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2750136426 eV
energy without entropy= -91.2916814767 energy(sigma->0) = -91.28056959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.977 0.004 4.215
2 1.236 2.974 0.005 4.215
3 1.240 2.960 0.006 4.206
4 1.240 2.964 0.005 4.209
5 0.673 0.957 0.307 1.937
6 0.670 0.946 0.302 1.918
7 0.675 0.958 0.301 1.934
8 0.674 0.952 0.299 1.926
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.69 1.23 26.10
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.596
User time (sec): 159.720
System time (sec): 0.876
Elapsed time (sec): 160.798
Maximum memory used (kb): 891328.
Average memory used (kb): N/A
Minor page faults: 168960
Major page faults: 0
Voluntary context switches: 4209