./iterations/neb0_image08_iter91_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 00:43:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.219 0.490- 5 1.64 6 1.65
2 0.560 0.460 0.400- 6 1.64 8 1.64
3 0.329 0.352 0.678- 7 1.65 5 1.65
4 0.368 0.585 0.544- 7 1.64 8 1.65
5 0.333 0.221 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.514 0.675- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.49
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.245 0.325- 6 1.48
12 0.697 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.333 0.846 0.417- 18 0.75
16 0.473 0.684 0.332- 8 1.48
17 0.609 0.671 0.538- 8 1.49
18 0.311 0.816 0.483- 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)
0.471745990 0.218569350 0.489536230
0.559827090 0.459568780 0.400106430
0.329109400 0.352236920 0.678323110
0.368084600 0.584670800 0.544225490
0.333052210 0.221056090 0.577926300
0.602824700 0.307298080 0.444539500
0.298760420 0.514297930 0.675454370
0.504721810 0.604898860 0.453624260
0.329731060 0.099365740 0.663305950
0.217583110 0.226608630 0.483277070
0.663417450 0.244519820 0.324749550
0.697211310 0.314072410 0.559905780
0.152317050 0.538120440 0.665583940
0.356444480 0.570878590 0.800160040
0.333024570 0.845507130 0.417267880
0.472654680 0.683881320 0.332260180
0.608733880 0.671062840 0.537919040
0.310842330 0.815904250 0.482892830
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)
0.47174599 0.21856935 0.48953623
0.55982709 0.45956878 0.40010643
0.32910940 0.35223692 0.67832311
0.36808460 0.58467080 0.54422549
0.33305221 0.22105609 0.57792630
0.60282470 0.30729808 0.44453950
0.29876042 0.51429793 0.67545437
0.50472181 0.60489886 0.45362426
0.32973106 0.09936574 0.66330595
0.21758311 0.22660863 0.48327707
0.66341745 0.24451982 0.32474955
0.69721131 0.31407241 0.55990578
0.15231705 0.53812044 0.66558394
0.35644448 0.57087859 0.80016004
0.33302457 0.84550713 0.41726788
0.47265468 0.68388132 0.33226018
0.60873388 0.67106284 0.53791904
0.31084233 0.81590425 0.48289283
position of ions in cartesian coordinates (Angst):
4.71745990 2.18569350 4.89536230
5.59827090 4.59568780 4.00106430
3.29109400 3.52236920 6.78323110
3.68084600 5.84670800 5.44225490
3.33052210 2.21056090 5.77926300
6.02824700 3.07298080 4.44539500
2.98760420 5.14297930 6.75454370
5.04721810 6.04898860 4.53624260
3.29731060 0.99365740 6.63305950
2.17583110 2.26608630 4.83277070
6.63417450 2.44519820 3.24749550
6.97211310 3.14072410 5.59905780
1.52317050 5.38120440 6.65583940
3.56444480 5.70878590 8.00160040
3.33024570 8.45507130 4.17267880
4.72654680 6.83881320 3.32260180
6.08733880 6.71062840 5.37919040
3.10842330 8.15904250 4.82892830
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1357
Maximum index for augmentation-charges 4061 (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) : 0.3751625E+03 (-0.1427628E+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 = 1088.33801691
-Hartree energ DENC = -2880.31574799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15434062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00604480
eigenvalues EBANDS = -265.74493097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.16254136 eV
energy without entropy = 375.15649657 energy(sigma->0) = 375.16052643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715751E+03 (-0.3583425E+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 = 1088.33801691
-Hartree energ DENC = -2880.31574799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15434062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00448885
eigenvalues EBANDS = -637.31847158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.58744480 eV
energy without entropy = 3.58295595 energy(sigma->0) = 3.58594852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002696E+03 (-0.9992748E+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 = 1088.33801691
-Hartree energ DENC = -2880.31574799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15434062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01545027
eigenvalues EBANDS = -737.59905089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68217308 eV
energy without entropy = -96.69762335 energy(sigma->0) = -96.68732317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4395836E+01 (-0.4385695E+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 = 1088.33801691
-Hartree energ DENC = -2880.31574799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15434062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02059893
eigenvalues EBANDS = -742.00003533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07800887 eV
energy without entropy = -101.09860780 energy(sigma->0) = -101.08487518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8786307E-01 (-0.8782312E-01)
number of electron 50.0000214 magnetization
augmentation part 2.6929954 magnetization
Broyden mixing:
rms(total) = 0.22603E+01 rms(broyden)= 0.22595E+01
rms(prec ) = 0.27627E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -2880.31574799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15434062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02019887
eigenvalues EBANDS = -742.08749834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16587194 eV
energy without entropy = -101.18607081 energy(sigma->0) = -101.17260489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8585941E+01 (-0.3075337E+01)
number of electron 50.0000178 magnetization
augmentation part 2.1237407 magnetization
Broyden mixing:
rms(total) = 0.11834E+01 rms(broyden)= 0.11830E+01
rms(prec ) = 0.13157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -2981.80020103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94338263
PAW double counting = 3146.14308064 -3084.51971789
entropy T*S EENTRO = 0.01891939
eigenvalues EBANDS = -637.33856246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57993060 eV
energy without entropy = -92.59885000 energy(sigma->0) = -92.58623707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8571439E+00 (-0.1678486E+00)
number of electron 50.0000174 magnetization
augmentation part 2.0386105 magnetization
Broyden mixing:
rms(total) = 0.48029E+00 rms(broyden)= 0.48022E+00
rms(prec ) = 0.58480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1133 1.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3007.99698617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09055996
PAW double counting = 4841.69129441 -4780.18606843
entropy T*S EENTRO = 0.01653720
eigenvalues EBANDS = -612.31129179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72278673 eV
energy without entropy = -91.73932393 energy(sigma->0) = -91.72829913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3787276E+00 (-0.5607713E-01)
number of electron 50.0000175 magnetization
augmentation part 2.0583058 magnetization
Broyden mixing:
rms(total) = 0.16156E+00 rms(broyden)= 0.16155E+00
rms(prec ) = 0.22121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1884 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3023.72712521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39077845
PAW double counting = 5607.90395805 -5546.40711478
entropy T*S EENTRO = 0.01502473
eigenvalues EBANDS = -597.49274849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34405915 eV
energy without entropy = -91.35908388 energy(sigma->0) = -91.34906739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8227824E-01 (-0.1285114E-01)
number of electron 50.0000176 magnetization
augmentation part 2.0600503 magnetization
Broyden mixing:
rms(total) = 0.42457E-01 rms(broyden)= 0.42435E-01
rms(prec ) = 0.86211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
2.4653 1.0950 1.0950 1.7094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3039.50601906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38441706
PAW double counting = 5904.59989690 -5843.15627154
entropy T*S EENTRO = 0.01495458
eigenvalues EBANDS = -582.57192695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26178091 eV
energy without entropy = -91.27673549 energy(sigma->0) = -91.26676577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9314264E-02 (-0.4661172E-02)
number of electron 50.0000175 magnetization
augmentation part 2.0493904 magnetization
Broyden mixing:
rms(total) = 0.30646E-01 rms(broyden)= 0.30634E-01
rms(prec ) = 0.53568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
2.5013 2.5013 0.9470 1.1545 1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3049.71797752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78698680
PAW double counting = 5920.08945832 -5858.66097498
entropy T*S EENTRO = 0.01530407
eigenvalues EBANDS = -572.73843144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25246664 eV
energy without entropy = -91.26777071 energy(sigma->0) = -91.25756800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4684687E-02 (-0.1356628E-02)
number of electron 50.0000175 magnetization
augmentation part 2.0569035 magnetization
Broyden mixing:
rms(total) = 0.15466E-01 rms(broyden)= 0.15458E-01
rms(prec ) = 0.30346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6820
2.8186 2.0159 2.0159 0.9435 1.1490 1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3050.89380113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68108333
PAW double counting = 5829.99936209 -5768.52276079
entropy T*S EENTRO = 0.01522979
eigenvalues EBANDS = -571.50943272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25715133 eV
energy without entropy = -91.27238113 energy(sigma->0) = -91.26222793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2986162E-02 (-0.3195563E-03)
number of electron 50.0000175 magnetization
augmentation part 2.0576403 magnetization
Broyden mixing:
rms(total) = 0.12473E-01 rms(broyden)= 0.12472E-01
rms(prec ) = 0.20327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7729
3.5757 2.5863 1.9607 1.0036 1.0036 1.1403 1.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3053.87046442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78188245
PAW double counting = 5852.21030227 -5790.73008439
entropy T*S EENTRO = 0.01516728
eigenvalues EBANDS = -568.64010879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26013749 eV
energy without entropy = -91.27530478 energy(sigma->0) = -91.26519325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3582401E-02 (-0.1610798E-03)
number of electron 50.0000175 magnetization
augmentation part 2.0547521 magnetization
Broyden mixing:
rms(total) = 0.45103E-02 rms(broyden)= 0.45063E-02
rms(prec ) = 0.90188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
4.4335 2.5583 2.1525 1.3222 0.9419 1.0557 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3055.42654226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79848709
PAW double counting = 5853.75567712 -5792.27768186
entropy T*S EENTRO = 0.01522824
eigenvalues EBANDS = -567.10205633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26371989 eV
energy without entropy = -91.27894813 energy(sigma->0) = -91.26879597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3101822E-02 (-0.6101240E-04)
number of electron 50.0000175 magnetization
augmentation part 2.0539086 magnetization
Broyden mixing:
rms(total) = 0.41455E-02 rms(broyden)= 0.41437E-02
rms(prec ) = 0.63193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
5.5147 2.6719 2.3905 1.5973 0.9103 1.0851 1.0851 1.0654 1.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.14530105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81227505
PAW double counting = 5861.76602509 -5800.28978771
entropy T*S EENTRO = 0.01525913
eigenvalues EBANDS = -566.39846033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26682172 eV
energy without entropy = -91.28208085 energy(sigma->0) = -91.27190809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2015742E-02 (-0.1916504E-04)
number of electron 50.0000175 magnetization
augmentation part 2.0535088 magnetization
Broyden mixing:
rms(total) = 0.40889E-02 rms(broyden)= 0.40886E-02
rms(prec ) = 0.54145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
6.4157 2.8983 2.4521 1.9592 1.1937 1.1937 1.0855 1.0855 0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.38815249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81678653
PAW double counting = 5863.36466425 -5801.89032463
entropy T*S EENTRO = 0.01523863
eigenvalues EBANDS = -566.16021786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26883746 eV
energy without entropy = -91.28407609 energy(sigma->0) = -91.27391700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1161434E-02 (-0.4131620E-04)
number of electron 50.0000175 magnetization
augmentation part 2.0551514 magnetization
Broyden mixing:
rms(total) = 0.22974E-02 rms(broyden)= 0.22947E-02
rms(prec ) = 0.30653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
6.8685 3.2009 2.5555 1.9689 1.1511 1.1511 1.1784 0.9390 0.9566 1.0592
1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.15915144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79839375
PAW double counting = 5854.05181164 -5792.57373482
entropy T*S EENTRO = 0.01520877
eigenvalues EBANDS = -566.37569489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26999889 eV
energy without entropy = -91.28520766 energy(sigma->0) = -91.27506848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3280517E-03 (-0.9099567E-05)
number of electron 50.0000175 magnetization
augmentation part 2.0549336 magnetization
Broyden mixing:
rms(total) = 0.13484E-02 rms(broyden)= 0.13477E-02
rms(prec ) = 0.17567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.0509 3.4153 2.5936 2.2168 1.6411 1.1437 1.1437 1.1049 1.1049 0.9127
0.9127 0.7387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.19269094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80031058
PAW double counting = 5855.86973207 -5794.39267866
entropy T*S EENTRO = 0.01523706
eigenvalues EBANDS = -566.34340515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27032694 eV
energy without entropy = -91.28556400 energy(sigma->0) = -91.27540596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2399273E-03 (-0.4363757E-05)
number of electron 50.0000175 magnetization
augmentation part 2.0548510 magnetization
Broyden mixing:
rms(total) = 0.13054E-02 rms(broyden)= 0.13051E-02
rms(prec ) = 0.16194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
7.3044 4.0400 2.5989 2.4343 1.8241 1.1580 1.1580 1.0706 1.0706 0.9046
0.9046 0.8209 0.8209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.14574489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79808813
PAW double counting = 5855.26770390 -5793.79038294
entropy T*S EENTRO = 0.01523668
eigenvalues EBANDS = -566.38863586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27056687 eV
energy without entropy = -91.28580355 energy(sigma->0) = -91.27564577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6000860E-04 (-0.8879701E-06)
number of electron 50.0000175 magnetization
augmentation part 2.0547173 magnetization
Broyden mixing:
rms(total) = 0.64137E-03 rms(broyden)= 0.64125E-03
rms(prec ) = 0.80242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
7.5276 4.1590 2.6531 2.4233 1.8467 1.0056 1.0056 1.1628 1.1628 1.0505
1.0505 0.9183 0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.14879314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79857874
PAW double counting = 5855.86607682 -5794.38897093
entropy T*S EENTRO = 0.01523005
eigenvalues EBANDS = -566.38591652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27062688 eV
energy without entropy = -91.28585693 energy(sigma->0) = -91.27570356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3422907E-04 (-0.1516977E-05)
number of electron 50.0000175 magnetization
augmentation part 2.0547254 magnetization
Broyden mixing:
rms(total) = 0.39010E-03 rms(broyden)= 0.38945E-03
rms(prec ) = 0.49874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
7.7054 4.4946 2.5935 2.5935 1.8020 1.4377 0.9542 0.9542 1.1557 1.1557
0.9986 0.9986 0.9414 0.9414 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.14828731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79867761
PAW double counting = 5856.20806099 -5794.73091067
entropy T*S EENTRO = 0.01522380
eigenvalues EBANDS = -566.38659364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27066111 eV
energy without entropy = -91.28588491 energy(sigma->0) = -91.27573571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1862294E-04 (-0.3313498E-06)
number of electron 50.0000175 magnetization
augmentation part 2.0547029 magnetization
Broyden mixing:
rms(total) = 0.32894E-03 rms(broyden)= 0.32891E-03
rms(prec ) = 0.42165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9841
7.8756 4.7125 2.8221 2.4099 1.9816 1.9816 0.9926 0.9926 1.1569 1.1569
1.0561 1.0561 0.9370 0.9370 0.8384 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.15221069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79894601
PAW double counting = 5856.67747235 -5795.20046274
entropy T*S EENTRO = 0.01522488
eigenvalues EBANDS = -566.38281764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27067973 eV
energy without entropy = -91.28590461 energy(sigma->0) = -91.27575469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1210630E-04 (-0.2216376E-06)
number of electron 50.0000175 magnetization
augmentation part 2.0546564 magnetization
Broyden mixing:
rms(total) = 0.15383E-03 rms(broyden)= 0.15372E-03
rms(prec ) = 0.18614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9979
7.9551 4.9817 3.0601 2.7283 2.1389 1.9107 1.0247 1.0247 1.2329 1.2329
1.1251 1.1251 0.8959 0.9001 0.9001 0.8637 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.15763152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79928224
PAW double counting = 5857.05185865 -5795.57498389
entropy T*S EENTRO = 0.01522738
eigenvalues EBANDS = -566.37761280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27069184 eV
energy without entropy = -91.28591921 energy(sigma->0) = -91.27576763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2989834E-05 (-0.1285485E-06)
number of electron 50.0000175 magnetization
augmentation part 2.0546564 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.33801691
-Hartree energ DENC = -3056.15545209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79916370
PAW double counting = 5856.95449746 -5795.47759246
entropy T*S EENTRO = 0.01522845
eigenvalues EBANDS = -566.37970799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27069483 eV
energy without entropy = -91.28592328 energy(sigma->0) = -91.27577098
--------------------------------------------------------------------------------------------------------
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 -79.6851 2 -79.6992 3 -79.7201 4 -79.7515 5 -93.1584
6 -93.1255 7 -93.1682 8 -93.1670 9 -39.6894 10 -39.6588
11 -39.6930 12 -39.6489 13 -39.7127 14 -39.7118 15 -40.3389
16 -39.6996 17 -39.6925 18 -40.3655
E-fermi : -5.7494 XC(G=0): -2.5885 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7916 2.00000
3 -23.7853 2.00000
4 -23.2416 2.00000
5 -14.2479 2.00000
6 -13.0618 2.00000
7 -12.9813 2.00000
8 -11.0278 2.00000
9 -10.3346 2.00000
10 -9.7494 2.00000
11 -9.5372 2.00000
12 -9.2422 2.00000
13 -9.1415 2.00000
14 -8.8961 2.00000
15 -8.6960 2.00000
16 -8.4770 2.00000
17 -8.0464 2.00000
18 -7.7028 2.00000
19 -7.6349 2.00000
20 -7.1566 2.00000
21 -6.9444 2.00000
22 -6.8204 2.00000
23 -6.2471 2.00244
24 -6.1833 2.00890
25 -5.9124 1.98752
26 0.1845 0.00000
27 0.3944 0.00000
28 0.4569 0.00000
29 0.5947 0.00000
30 0.7692 0.00000
31 1.2923 0.00000
32 1.4085 0.00000
33 1.4996 0.00000
34 1.5216 0.00000
35 1.7556 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7921 2.00000
3 -23.7859 2.00000
4 -23.2422 2.00000
5 -14.2481 2.00000
6 -13.0623 2.00000
7 -12.9815 2.00000
8 -11.0284 2.00000
9 -10.3332 2.00000
10 -9.7509 2.00000
11 -9.5377 2.00000
12 -9.2427 2.00000
13 -9.1427 2.00000
14 -8.8964 2.00000
15 -8.6962 2.00000
16 -8.4777 2.00000
17 -8.0468 2.00000
18 -7.7036 2.00000
19 -7.6359 2.00000
20 -7.1577 2.00000
21 -6.9454 2.00000
22 -6.8216 2.00000
23 -6.2443 2.00259
24 -6.1831 2.00893
25 -5.9191 2.00288
26 0.2998 0.00000
27 0.3628 0.00000
28 0.5567 0.00000
29 0.6579 0.00000
30 0.7450 0.00000
31 0.9556 0.00000
32 1.3631 0.00000
33 1.4356 0.00000
34 1.6874 0.00000
35 1.7056 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7922 2.00000
3 -23.7857 2.00000
4 -23.2421 2.00000
5 -14.2473 2.00000
6 -13.0644 2.00000
7 -12.9818 2.00000
8 -11.0266 2.00000
9 -10.3099 2.00000
10 -9.7474 2.00000
11 -9.5772 2.00000
12 -9.2995 2.00000
13 -9.1383 2.00000
14 -8.8849 2.00000
15 -8.6074 2.00000
16 -8.4768 2.00000
17 -8.0829 2.00000
18 -7.6941 2.00000
19 -7.6352 2.00000
20 -7.1593 2.00000
21 -6.9391 2.00000
22 -6.8373 2.00000
23 -6.2519 2.00219
24 -6.1875 2.00825
25 -5.9067 1.97291
26 0.2543 0.00000
27 0.4538 0.00000
28 0.5040 0.00000
29 0.6423 0.00000
30 0.9098 0.00000
31 1.1426 0.00000
32 1.2487 0.00000
33 1.3936 0.00000
34 1.5640 0.00000
35 1.6925 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7921 2.00000
3 -23.7858 2.00000
4 -23.2421 2.00000
5 -14.2481 2.00000
6 -13.0622 2.00000
7 -12.9816 2.00000
8 -11.0283 2.00000
9 -10.3346 2.00000
10 -9.7499 2.00000
11 -9.5377 2.00000
12 -9.2426 2.00000
13 -9.1423 2.00000
14 -8.8968 2.00000
15 -8.6964 2.00000
16 -8.4765 2.00000
17 -8.0475 2.00000
18 -7.7034 2.00000
19 -7.6358 2.00000
20 -7.1579 2.00000
21 -6.9438 2.00000
22 -6.8214 2.00000
23 -6.2475 2.00241
24 -6.1852 2.00859
25 -5.9141 1.99173
26 0.2772 0.00000
27 0.4213 0.00000
28 0.5136 0.00000
29 0.6199 0.00000
30 0.7438 0.00000
31 0.8891 0.00000
32 1.2850 0.00000
33 1.6081 0.00000
34 1.6316 0.00000
35 1.7620 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7921 2.00000
3 -23.7858 2.00000
4 -23.2421 2.00000
5 -14.2473 2.00000
6 -13.0646 2.00000
7 -12.9817 2.00000
8 -11.0265 2.00000
9 -10.3081 2.00000
10 -9.7481 2.00000
11 -9.5775 2.00000
12 -9.2996 2.00000
13 -9.1390 2.00000
14 -8.8848 2.00000
15 -8.6070 2.00000
16 -8.4770 2.00000
17 -8.0830 2.00000
18 -7.6942 2.00000
19 -7.6353 2.00000
20 -7.1594 2.00000
21 -6.9395 2.00000
22 -6.8373 2.00000
23 -6.2490 2.00234
24 -6.1860 2.00848
25 -5.9127 1.98830
26 0.3283 0.00000
27 0.5293 0.00000
28 0.5714 0.00000
29 0.6808 0.00000
30 0.8941 0.00000
31 1.0123 0.00000
32 1.2615 0.00000
33 1.3852 0.00000
34 1.4332 0.00000
35 1.5394 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3155 2.00000
2 -23.7922 2.00000
3 -23.7858 2.00000
4 -23.2421 2.00000
5 -14.2473 2.00000
6 -13.0644 2.00000
7 -12.9816 2.00000
8 -11.0267 2.00000
9 -10.3096 2.00000
10 -9.7474 2.00000
11 -9.5771 2.00000
12 -9.2995 2.00000
13 -9.1388 2.00000
14 -8.8850 2.00000
15 -8.6075 2.00000
16 -8.4758 2.00000
17 -8.0835 2.00000
18 -7.6941 2.00000
19 -7.6352 2.00000
20 -7.1594 2.00000
21 -6.9379 2.00000
22 -6.8371 2.00000
23 -6.2517 2.00220
24 -6.1885 2.00809
25 -5.9076 1.97539
26 0.3476 0.00000
27 0.4020 0.00000
28 0.5671 0.00000
29 0.6997 0.00000
30 0.9178 0.00000
31 1.0080 0.00000
32 1.2272 0.00000
33 1.3649 0.00000
34 1.5001 0.00000
35 1.6949 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3155 2.00000
2 -23.7920 2.00000
3 -23.7858 2.00000
4 -23.2422 2.00000
5 -14.2481 2.00000
6 -13.0623 2.00000
7 -12.9815 2.00000
8 -11.0284 2.00000
9 -10.3329 2.00000
10 -9.7507 2.00000
11 -9.5377 2.00000
12 -9.2428 2.00000
13 -9.1432 2.00000
14 -8.8966 2.00000
15 -8.6961 2.00000
16 -8.4765 2.00000
17 -8.0474 2.00000
18 -7.7035 2.00000
19 -7.6361 2.00000
20 -7.1581 2.00000
21 -6.9442 2.00000
22 -6.8213 2.00000
23 -6.2440 2.00261
24 -6.1841 2.00878
25 -5.9201 2.00492
26 0.2869 0.00000
27 0.4127 0.00000
28 0.5553 0.00000
29 0.6791 0.00000
30 0.8570 0.00000
31 1.0420 0.00000
32 1.2173 0.00000
33 1.3577 0.00000
34 1.5466 0.00000
35 1.7458 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3151 2.00000
2 -23.7918 2.00000
3 -23.7855 2.00000
4 -23.2418 2.00000
5 -14.2472 2.00000
6 -13.0644 2.00000
7 -12.9815 2.00000
8 -11.0261 2.00000
9 -10.3077 2.00000
10 -9.7478 2.00000
11 -9.5771 2.00000
12 -9.2992 2.00000
13 -9.1392 2.00000
14 -8.8844 2.00000
15 -8.6067 2.00000
16 -8.4756 2.00000
17 -8.0831 2.00000
18 -7.6935 2.00000
19 -7.6348 2.00000
20 -7.1591 2.00000
21 -6.9380 2.00000
22 -6.8365 2.00000
23 -6.2483 2.00237
24 -6.1867 2.00837
25 -5.9129 1.98879
26 0.3573 0.00000
27 0.4898 0.00000
28 0.5707 0.00000
29 0.6960 0.00000
30 0.9861 0.00000
31 1.1894 0.00000
32 1.2030 0.00000
33 1.3479 0.00000
34 1.4927 0.00000
35 1.5913 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
13.679 -16.761 -0.043 -0.021 0.004 0.054 0.026 -0.005
-16.761 20.566 0.055 0.026 -0.005 -0.069 -0.033 0.006
-0.043 0.055 -10.250 0.012 -0.038 12.661 -0.016 0.051
-0.021 0.026 0.012 -10.251 0.062 -0.016 12.664 -0.083
0.004 -0.005 -0.038 0.062 -10.344 0.051 -0.083 12.787
0.054 -0.069 12.661 -0.016 0.051 -15.560 0.021 -0.068
0.026 -0.033 -0.016 12.664 -0.083 0.021 -15.562 0.112
-0.005 0.006 0.051 -0.083 12.787 -0.068 0.112 -15.729
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.150 0.071 -0.013 0.061 0.029 -0.005
0.571 0.139 0.140 0.067 -0.012 0.028 0.013 -0.002
0.150 0.140 2.265 -0.028 0.075 0.280 -0.017 0.052
0.071 0.067 -0.028 2.291 -0.118 -0.017 0.287 -0.085
-0.013 -0.012 0.075 -0.118 2.457 0.052 -0.085 0.410
0.061 0.028 0.280 -0.017 0.052 0.039 -0.005 0.015
0.029 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.005 -0.002 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 74.68243 1232.95078 -219.29732 -65.92995 -55.86258 -722.57152
Hartree 786.35303 1687.86449 581.93094 -52.29487 -38.50887 -469.45312
E(xc) -204.56619 -203.97330 -204.66216 -0.05301 -0.09217 -0.64335
Local -1441.55476 -3481.69201 -947.35089 118.36529 91.17807 1167.59587
n-local 15.06211 14.56571 15.34732 -0.01830 0.13720 0.70891
augment 7.60502 6.93977 7.77687 0.00406 0.06102 0.77461
Kinetic 751.80914 733.57716 755.12688 -0.63336 3.15571 23.58736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0761674 -2.2343457 -3.5952966 -0.5601432 0.0683878 -0.0012276
in kB -4.9285657 -3.5798179 -5.7603028 -0.8974487 0.1095693 -0.0019668
external PRESSURE = -4.7562288 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.191E+03 0.642E+02 0.376E+02 -.209E+03 -.727E+02 -.152E+01 0.177E+02 0.850E+01 0.373E-04 -.219E-03 -.874E-04
-.119E+03 -.434E+02 0.170E+03 0.121E+03 0.448E+02 -.189E+03 -.229E+01 -.132E+01 0.199E+02 0.704E-04 0.120E-03 -.429E-03
0.683E+02 0.640E+02 -.195E+03 -.632E+02 -.703E+02 0.215E+03 -.517E+01 0.619E+01 -.201E+02 -.101E-03 -.207E-04 0.201E-03
0.949E+02 -.151E+03 0.126E+02 -.108E+03 0.160E+03 -.210E+02 0.130E+02 -.977E+01 0.827E+01 -.849E-04 0.209E-03 -.264E-04
0.118E+03 0.139E+03 -.134E+02 -.120E+03 -.141E+03 0.131E+02 0.258E+01 0.220E+01 0.278E+00 0.384E-03 -.147E-03 -.295E-03
-.169E+03 0.762E+02 0.374E+02 0.173E+03 -.770E+02 -.374E+02 -.338E+01 0.744E+00 -.341E-01 -.424E-03 -.498E-04 -.696E-05
0.108E+03 -.857E+02 -.135E+03 -.109E+03 0.873E+02 0.137E+03 0.169E+01 -.164E+01 -.230E+01 0.739E-04 0.245E-03 -.106E-03
-.778E+02 -.154E+03 0.548E+02 0.799E+02 0.156E+03 -.558E+02 -.212E+01 -.279E+01 0.102E+01 -.116E-03 -.213E-03 -.971E-05
0.109E+02 0.417E+02 -.286E+02 -.110E+02 -.442E+02 0.304E+02 0.664E-01 0.262E+01 -.184E+01 -.613E-05 -.480E-04 0.210E-04
0.457E+02 0.143E+02 0.273E+02 -.481E+02 -.142E+02 -.292E+02 0.242E+01 -.103E+00 0.199E+01 -.186E-04 -.650E-05 -.135E-04
-.313E+02 0.245E+02 0.392E+02 0.327E+02 -.259E+02 -.418E+02 -.132E+01 0.135E+01 0.263E+01 0.452E-06 -.126E-04 -.363E-04
-.454E+02 0.727E+01 -.295E+02 0.474E+02 -.714E+01 0.319E+02 -.198E+01 -.133E+00 -.243E+01 0.230E-04 -.119E-05 0.290E-04
0.514E+02 -.146E+02 -.103E+02 -.545E+02 0.151E+02 0.101E+02 0.314E+01 -.512E+00 0.214E+00 -.309E-04 0.521E-05 0.219E-04
-.631E+01 -.237E+02 -.489E+02 0.755E+01 0.249E+02 0.516E+02 -.124E+01 -.121E+01 -.269E+01 0.142E-04 0.274E-04 0.457E-04
0.475E+01 -.205E+02 0.283E+02 -.338E+01 0.226E+02 -.326E+02 -.146E+01 -.196E+01 0.439E+01 0.214E-04 0.656E-05 0.255E-04
0.942E+00 -.320E+02 0.431E+02 -.164E+01 0.336E+02 -.457E+02 0.692E+00 -.171E+01 0.266E+01 0.644E-05 0.200E-04 -.317E-04
-.398E+02 -.322E+02 -.194E+02 0.419E+02 0.336E+02 0.211E+02 -.218E+01 -.140E+01 -.176E+01 0.411E-05 0.146E-04 0.872E-05
0.199E+02 -.120E+02 -.112E+02 -.214E+02 0.101E+02 0.155E+02 0.151E+01 0.201E+01 -.438E+01 0.278E-04 0.821E-05 0.156E-04
-----------------------------------------------------------------------------------------------
-.243E+01 -.102E+02 -.143E+02 0.711E-14 0.213E-13 0.728E-13 0.243E+01 0.102E+02 0.143E+02 -.117E-03 -.622E-04 -.672E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71746 2.18569 4.89536 0.005833 0.053905 -0.004866
5.59827 4.59569 4.00106 0.011823 0.013622 0.090927
3.29109 3.52237 6.78323 -0.013476 -0.037152 -0.111553
3.68085 5.84671 5.44225 0.167615 -0.022188 -0.113424
3.33052 2.21056 5.77926 -0.011413 -0.009541 0.028048
6.02825 3.07298 4.44539 -0.011546 -0.036509 0.003528
2.98760 5.14298 6.75454 -0.007264 -0.065087 0.037821
5.04722 6.04899 4.53624 -0.034273 -0.061823 0.017514
3.29731 0.99366 6.63306 -0.000514 0.037301 -0.027338
2.17583 2.26609 4.83277 0.042760 -0.003931 0.053903
6.63417 2.44520 3.24750 0.008831 -0.091126 0.016942
6.97211 3.14072 5.59906 0.012335 0.002208 -0.029677
1.52317 5.38120 6.65584 -0.002280 0.000413 -0.004603
3.56444 5.70879 8.00160 0.006663 0.015708 0.012397
3.33025 8.45507 4.17268 -0.092092 0.111101 0.096063
4.72655 6.83881 3.32260 -0.003065 -0.044973 0.047159
6.08734 6.71063 5.37919 -0.028913 -0.028452 -0.023563
3.10842 8.15904 4.82893 -0.051023 0.166523 -0.089277
-----------------------------------------------------------------------------------
total drift: 0.002570 0.016379 0.013324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2706948285 eV
energy without entropy= -91.2859232789 energy(sigma->0) = -91.27577098
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.213
2 1.237 2.972 0.005 4.214
3 1.238 2.964 0.005 4.208
4 1.236 2.973 0.005 4.214
5 0.672 0.952 0.301 1.925
6 0.672 0.957 0.305 1.934
7 0.673 0.956 0.305 1.934
8 0.673 0.953 0.301 1.927
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 161.872
User time (sec): 161.000
System time (sec): 0.872
Elapsed time (sec): 162.078
Maximum memory used (kb): 894772.
Average memory used (kb): N/A
Minor page faults: 129208
Major page faults: 0
Voluntary context switches: 3553