./iterations/neb0_image01_iter2_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:32:28
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 0.467 0.246 0.471- 5 1.64 6 1.64
2 0.566 0.474 0.365- 8 1.64 6 1.64
3 0.330 0.381 0.658- 7 1.62 5 1.64
4 0.273 0.642 0.638- 18 1.00 7 1.62
5 0.327 0.253 0.556- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.603 0.329 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.510 0.730- 13 1.47 14 1.48 3 1.62 4 1.62
8 0.531 0.634 0.371- 16 1.44 17 1.47 15 1.61 2 1.64
9 0.316 0.128 0.636- 5 1.48
10 0.214 0.267 0.460- 5 1.49
11 0.676 0.249 0.330- 6 1.48
12 0.684 0.352 0.554- 6 1.49
13 0.121 0.486 0.750- 7 1.47
14 0.341 0.530 0.856- 7 1.48
15 0.384 0.687 0.330- 8 1.61
16 0.612 0.704 0.274- 8 1.44
17 0.558 0.691 0.503- 8 1.47
18 0.342 0.712 0.616- 4 1.00
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)
0.467199170 0.245618680 0.471162080
0.565780110 0.473809550 0.364856920
0.330281050 0.380703930 0.657693780
0.273422250 0.642115090 0.637823790
0.326837580 0.252547190 0.555922490
0.603029810 0.329122040 0.431779570
0.265304740 0.509628320 0.730133870
0.530552950 0.633524970 0.370767550
0.315805900 0.128372230 0.636398060
0.213937610 0.266758660 0.460233310
0.675918620 0.249485660 0.330340700
0.684211560 0.351570920 0.554344170
0.121205070 0.486107390 0.750289920
0.341069430 0.529556870 0.855702180
0.384184910 0.687097350 0.329628330
0.611596950 0.703585400 0.274353800
0.558053310 0.690678220 0.503345520
0.341695120 0.712235480 0.616281970
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)
0.46719917 0.24561868 0.47116208
0.56578011 0.47380955 0.36485692
0.33028105 0.38070393 0.65769378
0.27342225 0.64211509 0.63782379
0.32683758 0.25254719 0.55592249
0.60302981 0.32912204 0.43177957
0.26530474 0.50962832 0.73013387
0.53055295 0.63352497 0.37076755
0.31580590 0.12837223 0.63639806
0.21393761 0.26675866 0.46023331
0.67591862 0.24948566 0.33034070
0.68421156 0.35157092 0.55434417
0.12120507 0.48610739 0.75028992
0.34106943 0.52955687 0.85570218
0.38418491 0.68709735 0.32962833
0.61159695 0.70358540 0.27435380
0.55805331 0.69067822 0.50334552
0.34169512 0.71223548 0.61628197
position of ions in cartesian coordinates (Angst):
4.67199170 2.45618680 4.71162080
5.65780110 4.73809550 3.64856920
3.30281050 3.80703930 6.57693780
2.73422250 6.42115090 6.37823790
3.26837580 2.52547190 5.55922490
6.03029810 3.29122040 4.31779570
2.65304740 5.09628320 7.30133870
5.30552950 6.33524970 3.70767550
3.15805900 1.28372230 6.36398060
2.13937610 2.66758660 4.60233310
6.75918620 2.49485660 3.30340700
6.84211560 3.51570920 5.54344170
1.21205070 4.86107390 7.50289920
3.41069430 5.29556870 8.55702180
3.84184910 6.87097350 3.29628330
6.11596950 7.03585400 2.74353800
5.58053310 6.90678220 5.03345520
3.41695120 7.12235480 6.16281970
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3671574E+03 (-0.1430666E+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 = 864.46897068
-Hartree energ DENC = -2656.76086824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92187591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00879654
eigenvalues EBANDS = -273.20616098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.15743190 eV
energy without entropy = 367.14863536 energy(sigma->0) = 367.15449972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3645504E+03 (-0.3527997E+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 = 864.46897068
-Hartree energ DENC = -2656.76086824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92187591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00328248
eigenvalues EBANDS = -637.75102015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.60705867 eV
energy without entropy = 2.60377619 energy(sigma->0) = 2.60596451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9810315E+02 (-0.9779778E+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 = 864.46897068
-Hartree energ DENC = -2656.76086824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92187591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02536671
eigenvalues EBANDS = -735.87625261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49608956 eV
energy without entropy = -95.52145627 energy(sigma->0) = -95.50454513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4518342E+01 (-0.4506660E+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 = 864.46897068
-Hartree energ DENC = -2656.76086824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92187591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01829398
eigenvalues EBANDS = -740.38752236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01443204 eV
energy without entropy = -100.03272602 energy(sigma->0) = -100.02053003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9327458E-01 (-0.9323992E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6886827 magnetization
Broyden mixing:
rms(total) = 0.22539E+01 rms(broyden)= 0.22529E+01
rms(prec ) = 0.27632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2656.76086824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92187591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01793522
eigenvalues EBANDS = -740.48043818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10770661 eV
energy without entropy = -100.12564184 energy(sigma->0) = -100.11368502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8769206E+01 (-0.3123620E+01)
number of electron 49.9999990 magnetization
augmentation part 2.1288717 magnetization
Broyden mixing:
rms(total) = 0.11806E+01 rms(broyden)= 0.11802E+01
rms(prec ) = 0.13134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
1.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2760.31760610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71326046
PAW double counting = 3147.22707114 -3085.68322025
entropy T*S EENTRO = 0.02901132
eigenvalues EBANDS = -633.41113918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33850073 eV
energy without entropy = -91.36751206 energy(sigma->0) = -91.34817117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8396326E+00 (-0.1824138E+00)
number of electron 49.9999991 magnetization
augmentation part 2.0392459 magnetization
Broyden mixing:
rms(total) = 0.48570E+00 rms(broyden)= 0.48563E+00
rms(prec ) = 0.59070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
1.1305 1.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2786.81943950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83399967
PAW double counting = 4837.75073872 -4776.35384743
entropy T*S EENTRO = 0.03085740
eigenvalues EBANDS = -608.04529891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49886817 eV
energy without entropy = -90.52972557 energy(sigma->0) = -90.50915397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3794222E+00 (-0.5668385E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0609370 magnetization
Broyden mixing:
rms(total) = 0.16829E+00 rms(broyden)= 0.16827E+00
rms(prec ) = 0.22705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1976 1.1040 1.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2801.51143944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07079721
PAW double counting = 5583.48707421 -5522.10060850
entropy T*S EENTRO = 0.03055682
eigenvalues EBANDS = -594.19994814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11944598 eV
energy without entropy = -90.15000280 energy(sigma->0) = -90.12963158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8079943E-01 (-0.1346504E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0655037 magnetization
Broyden mixing:
rms(total) = 0.43523E-01 rms(broyden)= 0.43500E-01
rms(prec ) = 0.84641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
2.3737 1.1211 1.1211 1.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2816.97956619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07949102
PAW double counting = 5899.93007817 -5838.59840227
entropy T*S EENTRO = 0.03169722
eigenvalues EBANDS = -579.60606638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03864655 eV
energy without entropy = -90.07034377 energy(sigma->0) = -90.04921229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5161136E-02 (-0.4177832E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0548285 magnetization
Broyden mixing:
rms(total) = 0.31361E-01 rms(broyden)= 0.31346E-01
rms(prec ) = 0.53844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
2.2811 2.2811 0.9150 1.1285 1.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2825.35335516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44374587
PAW double counting = 5945.22848369 -5883.91425638
entropy T*S EENTRO = 0.03421769
eigenvalues EBANDS = -571.57644300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03348542 eV
energy without entropy = -90.06770311 energy(sigma->0) = -90.04489132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4063511E-02 (-0.7087637E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0576689 magnetization
Broyden mixing:
rms(total) = 0.12676E-01 rms(broyden)= 0.12672E-01
rms(prec ) = 0.31470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.6018 2.1417 1.0385 1.0385 1.1657 1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2826.48746758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40161928
PAW double counting = 5894.33537500 -5832.98870694
entropy T*S EENTRO = 0.03505396
eigenvalues EBANDS = -570.43754453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03754893 eV
energy without entropy = -90.07260289 energy(sigma->0) = -90.04923358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2579342E-02 (-0.3135387E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0596377 magnetization
Broyden mixing:
rms(total) = 0.98443E-02 rms(broyden)= 0.98382E-02
rms(prec ) = 0.22205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
2.6010 2.6010 0.9539 1.1366 1.1366 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2828.55688028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46665543
PAW double counting = 5894.21724035 -5832.86247789
entropy T*S EENTRO = 0.03629784
eigenvalues EBANDS = -568.44508560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04012827 eV
energy without entropy = -90.07642611 energy(sigma->0) = -90.05222755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3145567E-02 (-0.2832920E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0598710 magnetization
Broyden mixing:
rms(total) = 0.74805E-02 rms(broyden)= 0.74714E-02
rms(prec ) = 0.15776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
3.2867 2.2999 2.2999 0.9594 1.0996 1.0996 1.0887 1.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2829.70885419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46829469
PAW double counting = 5878.09019229 -5816.72833901
entropy T*S EENTRO = 0.03833787
eigenvalues EBANDS = -567.30702736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04327384 eV
energy without entropy = -90.08161171 energy(sigma->0) = -90.05605313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.2537780E-02 (-0.8671376E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0582210 magnetization
Broyden mixing:
rms(total) = 0.43414E-02 rms(broyden)= 0.43295E-02
rms(prec ) = 0.93942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
4.2246 2.6079 2.3849 1.0630 1.0630 1.1677 1.1677 1.0109 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.01635864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50504998
PAW double counting = 5889.80839712 -5828.44869872
entropy T*S EENTRO = 0.03966006
eigenvalues EBANDS = -566.03798329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04581162 eV
energy without entropy = -90.08547168 energy(sigma->0) = -90.05903164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1821170E-02 (-0.4107730E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0583989 magnetization
Broyden mixing:
rms(total) = 0.37113E-02 rms(broyden)= 0.37085E-02
rms(prec ) = 0.61477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
4.5650 2.6098 2.2227 1.1424 1.1424 1.1801 1.1801 0.9755 0.9755 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.27673021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50039868
PAW double counting = 5885.53251232 -5824.17168403
entropy T*S EENTRO = 0.03956926
eigenvalues EBANDS = -565.77582068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04763279 eV
energy without entropy = -90.08720205 energy(sigma->0) = -90.06082254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6440643E-03 (-0.1500103E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0590641 magnetization
Broyden mixing:
rms(total) = 0.30686E-02 rms(broyden)= 0.30675E-02
rms(prec ) = 0.49470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6711
4.9402 2.7242 1.9864 1.1502 0.9997 1.0945 1.0945 1.1152 1.1152 1.0812
1.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.25282441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49602264
PAW double counting = 5883.96500259 -5822.60313887
entropy T*S EENTRO = 0.03957497
eigenvalues EBANDS = -565.79703564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04827685 eV
energy without entropy = -90.08785182 energy(sigma->0) = -90.06146851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.8189102E-03 (-0.5454587E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0591451 magnetization
Broyden mixing:
rms(total) = 0.17974E-02 rms(broyden)= 0.17971E-02
rms(prec ) = 0.31792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
5.8586 3.0442 2.4468 2.2117 1.1365 1.1365 1.2043 1.2043 1.1198 0.9309
0.8644 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.22612659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48948777
PAW double counting = 5883.23131701 -5821.86942508
entropy T*S EENTRO = 0.03951420
eigenvalues EBANDS = -565.81798495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04909576 eV
energy without entropy = -90.08860997 energy(sigma->0) = -90.06226716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.7084266E-03 (-0.8396696E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0590443 magnetization
Broyden mixing:
rms(total) = 0.11854E-02 rms(broyden)= 0.11845E-02
rms(prec ) = 0.18285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8650
6.1744 3.2135 2.7245 1.9756 1.9756 1.0460 1.0460 0.8955 0.9865 1.0729
1.0729 1.0310 1.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.34728331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49360236
PAW double counting = 5887.66043741 -5826.29967169
entropy T*S EENTRO = 0.03943601
eigenvalues EBANDS = -565.70044684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04980419 eV
energy without entropy = -90.08924020 energy(sigma->0) = -90.06294952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2303579E-03 (-0.6880883E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0586500 magnetization
Broyden mixing:
rms(total) = 0.15361E-02 rms(broyden)= 0.15352E-02
rms(prec ) = 0.20073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
6.5681 3.3845 2.5906 2.3089 1.4960 1.0126 1.0126 1.0921 1.0921 1.0813
1.0813 0.9386 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.39429000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49632616
PAW double counting = 5888.71642646 -5827.35647427
entropy T*S EENTRO = 0.03952424
eigenvalues EBANDS = -565.65566901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05003455 eV
energy without entropy = -90.08955879 energy(sigma->0) = -90.06320929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.4101967E-04 (-0.2266039E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0587723 magnetization
Broyden mixing:
rms(total) = 0.86944E-03 rms(broyden)= 0.86895E-03
rms(prec ) = 0.10847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7740
6.8153 3.4110 2.5351 1.7850 1.7850 1.0842 1.0842 1.3755 1.1091 1.1091
0.8959 0.9189 0.9189 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.35826499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49378087
PAW double counting = 5887.51073695 -5826.15017264
entropy T*S EENTRO = 0.03950649
eigenvalues EBANDS = -565.68978411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05007557 eV
energy without entropy = -90.08958205 energy(sigma->0) = -90.06324439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5874736E-04 (-0.1211194E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0588196 magnetization
Broyden mixing:
rms(total) = 0.55633E-03 rms(broyden)= 0.55621E-03
rms(prec ) = 0.76338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9123
7.4743 4.2486 2.6406 2.6406 2.3588 1.4118 0.9482 0.9482 1.1004 1.1004
1.1091 1.1091 0.8860 0.8860 0.9207 0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.35973764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49396118
PAW double counting = 5886.76265455 -5825.40204883
entropy T*S EENTRO = 0.03949824
eigenvalues EBANDS = -565.68858369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05013431 eV
energy without entropy = -90.08963255 energy(sigma->0) = -90.06330039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.7331652E-04 (-0.1184038E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0589075 magnetization
Broyden mixing:
rms(total) = 0.58535E-03 rms(broyden)= 0.58522E-03
rms(prec ) = 0.73342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
7.7272 4.2819 2.7159 2.7159 1.9555 1.6856 1.0379 1.0379 1.0851 1.0851
1.1211 1.1211 0.9464 0.8541 0.8541 0.8395 0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.33704567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49271601
PAW double counting = 5885.85659255 -5824.49560666
entropy T*S EENTRO = 0.03950247
eigenvalues EBANDS = -565.71048820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05020763 eV
energy without entropy = -90.08971010 energy(sigma->0) = -90.06337512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5721970E-05 (-0.1649234E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0589075 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.46897068
-Hartree energ DENC = -2831.33757268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49260505
PAW double counting = 5886.17108823 -5824.81016457
entropy T*S EENTRO = 0.03949404
eigenvalues EBANDS = -565.70978530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05021335 eV
energy without entropy = -90.08970739 energy(sigma->0) = -90.06337803
--------------------------------------------------------------------------------------------------------
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 -79.7717 2 -79.7827 3 -79.8642 4 -79.6119 5 -93.2690
6 -93.1591 7 -92.9082 8 -92.7003 9 -39.8779 10 -39.8932
11 -39.7063 12 -39.6862 13 -39.6506 14 -39.5521 15 -38.9595
16 -39.6066 17 -39.8631 18 -43.6773
E-fermi : -5.8776 XC(G=0): -2.6510 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3257 2.00000
2 -24.0124 2.00000
3 -23.6959 2.00000
4 -23.4544 2.00000
5 -14.2512 2.00000
6 -13.6222 2.00000
7 -12.7976 2.00000
8 -11.7516 2.00000
9 -10.5590 2.00000
10 -9.8940 2.00000
11 -9.5307 2.00000
12 -9.3004 2.00000
13 -9.0882 2.00000
14 -8.6583 2.00000
15 -8.5885 2.00000
16 -8.1211 2.00000
17 -7.9006 2.00000
18 -7.6605 2.00000
19 -7.1723 2.00000
20 -6.9501 2.00000
21 -6.7071 2.00000
22 -6.5199 2.00005
23 -6.1704 2.05844
24 -6.1007 2.06665
25 -6.0047 1.87046
26 -0.0960 0.00000
27 0.0835 0.00000
28 0.4678 0.00000
29 0.6221 0.00000
30 0.7365 0.00000
31 1.1586 0.00000
32 1.2696 0.00000
33 1.4942 0.00000
34 1.6287 0.00000
35 1.7631 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3261 2.00000
2 -24.0129 2.00000
3 -23.6963 2.00000
4 -23.4550 2.00000
5 -14.2514 2.00000
6 -13.6225 2.00000
7 -12.7981 2.00000
8 -11.7521 2.00000
9 -10.5583 2.00000
10 -9.8943 2.00000
11 -9.5325 2.00000
12 -9.3013 2.00000
13 -9.0880 2.00000
14 -8.6583 2.00000
15 -8.5879 2.00000
16 -8.1216 2.00000
17 -7.9022 2.00000
18 -7.6615 2.00000
19 -7.1750 2.00000
20 -6.9515 2.00000
21 -6.7076 2.00000
22 -6.5212 2.00005
23 -6.1659 2.06035
24 -6.1014 2.06696
25 -6.0100 1.89158
26 -0.0736 0.00000
27 0.2041 0.00000
28 0.5442 0.00000
29 0.6669 0.00000
30 0.7345 0.00000
31 0.9048 0.00000
32 1.2252 0.00000
33 1.4719 0.00000
34 1.5526 0.00000
35 1.7208 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3261 2.00000
2 -24.0129 2.00000
3 -23.6964 2.00000
4 -23.4549 2.00000
5 -14.2508 2.00000
6 -13.6224 2.00000
7 -12.7999 2.00000
8 -11.7521 2.00000
9 -10.5558 2.00000
10 -9.8941 2.00000
11 -9.5313 2.00000
12 -9.3033 2.00000
13 -9.0876 2.00000
14 -8.6598 2.00000
15 -8.5917 2.00000
16 -8.1223 2.00000
17 -7.9034 2.00000
18 -7.6599 2.00000
19 -7.1712 2.00000
20 -6.9520 2.00000
21 -6.7080 2.00000
22 -6.5194 2.00006
23 -6.1716 2.05796
24 -6.0986 2.06573
25 -6.0010 1.85499
26 -0.0780 0.00000
27 0.1205 0.00000
28 0.4232 0.00000
29 0.6463 0.00000
30 0.8342 0.00000
31 0.9957 0.00000
32 1.1743 0.00000
33 1.4217 0.00000
34 1.5234 0.00000
35 1.7235 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3262 2.00000
2 -24.0128 2.00000
3 -23.6965 2.00000
4 -23.4548 2.00000
5 -14.2515 2.00000
6 -13.6223 2.00000
7 -12.7980 2.00000
8 -11.7523 2.00000
9 -10.5587 2.00000
10 -9.8945 2.00000
11 -9.5323 2.00000
12 -9.3008 2.00000
13 -9.0882 2.00000
14 -8.6573 2.00000
15 -8.5885 2.00000
16 -8.1239 2.00000
17 -7.9011 2.00000
18 -7.6613 2.00000
19 -7.1736 2.00000
20 -6.9494 2.00000
21 -6.7068 2.00000
22 -6.5204 2.00005
23 -6.1700 2.05864
24 -6.1044 2.06805
25 -6.0060 1.87567
26 -0.0693 0.00000
27 0.2081 0.00000
28 0.4049 0.00000
29 0.6697 0.00000
30 0.7140 0.00000
31 1.0812 0.00000
32 1.1883 0.00000
33 1.4070 0.00000
34 1.6027 0.00000
35 1.7136 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3262 2.00000
2 -24.0129 2.00000
3 -23.6964 2.00000
4 -23.4547 2.00000
5 -14.2507 2.00000
6 -13.6224 2.00000
7 -12.7999 2.00000
8 -11.7519 2.00000
9 -10.5549 2.00000
10 -9.8939 2.00000
11 -9.5328 2.00000
12 -9.3037 2.00000
13 -9.0870 2.00000
14 -8.6592 2.00000
15 -8.5909 2.00000
16 -8.1221 2.00000
17 -7.9040 2.00000
18 -7.6598 2.00000
19 -7.1734 2.00000
20 -6.9525 2.00000
21 -6.7076 2.00000
22 -6.5202 2.00005
23 -6.1664 2.06013
24 -6.0988 2.06584
25 -6.0055 1.87394
26 -0.0601 0.00000
27 0.1992 0.00000
28 0.5412 0.00000
29 0.6699 0.00000
30 0.8539 0.00000
31 0.9319 0.00000
32 1.2180 0.00000
33 1.3023 0.00000
34 1.5207 0.00000
35 1.5924 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3261 2.00000
2 -24.0128 2.00000
3 -23.6964 2.00000
4 -23.4549 2.00000
5 -14.2509 2.00000
6 -13.6221 2.00000
7 -12.7999 2.00000
8 -11.7522 2.00000
9 -10.5554 2.00000
10 -9.8942 2.00000
11 -9.5324 2.00000
12 -9.3032 2.00000
13 -9.0871 2.00000
14 -8.6582 2.00000
15 -8.5914 2.00000
16 -8.1244 2.00000
17 -7.9032 2.00000
18 -7.6601 2.00000
19 -7.1717 2.00000
20 -6.9505 2.00000
21 -6.7069 2.00000
22 -6.5193 2.00006
23 -6.1702 2.05856
24 -6.1020 2.06716
25 -6.0012 1.85553
26 -0.0210 0.00000
27 0.1659 0.00000
28 0.4153 0.00000
29 0.6488 0.00000
30 0.8588 0.00000
31 0.9674 0.00000
32 1.1176 0.00000
33 1.2979 0.00000
34 1.5851 0.00000
35 1.7671 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3260 2.00000
2 -24.0129 2.00000
3 -23.6963 2.00000
4 -23.4550 2.00000
5 -14.2515 2.00000
6 -13.6223 2.00000
7 -12.7981 2.00000
8 -11.7522 2.00000
9 -10.5577 2.00000
10 -9.8944 2.00000
11 -9.5337 2.00000
12 -9.3013 2.00000
13 -9.0875 2.00000
14 -8.6567 2.00000
15 -8.5877 2.00000
16 -8.1236 2.00000
17 -7.9020 2.00000
18 -7.6615 2.00000
19 -7.1755 2.00000
20 -6.9501 2.00000
21 -6.7061 2.00000
22 -6.5213 2.00005
23 -6.1646 2.06086
24 -6.1047 2.06813
25 -6.0104 1.89329
26 -0.0575 0.00000
27 0.2865 0.00000
28 0.5660 0.00000
29 0.6391 0.00000
30 0.8649 0.00000
31 0.9266 0.00000
32 1.1674 0.00000
33 1.2825 0.00000
34 1.4278 0.00000
35 1.6270 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3257 2.00000
2 -24.0125 2.00000
3 -23.6960 2.00000
4 -23.4545 2.00000
5 -14.2506 2.00000
6 -13.6220 2.00000
7 -12.7996 2.00000
8 -11.7517 2.00000
9 -10.5542 2.00000
10 -9.8937 2.00000
11 -9.5336 2.00000
12 -9.3034 2.00000
13 -9.0861 2.00000
14 -8.6572 2.00000
15 -8.5900 2.00000
16 -8.1237 2.00000
17 -7.9036 2.00000
18 -7.6596 2.00000
19 -7.1732 2.00000
20 -6.9507 2.00000
21 -6.7057 2.00000
22 -6.5196 2.00006
23 -6.1644 2.06096
24 -6.1019 2.06715
25 -6.0052 1.87255
26 -0.0127 0.00000
27 0.2365 0.00000
28 0.5330 0.00000
29 0.6003 0.00000
30 0.9241 0.00000
31 1.0175 0.00000
32 1.2147 0.00000
33 1.3562 0.00000
34 1.4909 0.00000
35 1.5904 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
13.692 -16.778 -0.043 -0.022 0.003 0.054 0.028 -0.004
-16.778 20.589 0.055 0.028 -0.004 -0.069 -0.035 0.005
-0.043 0.055 -10.262 0.010 -0.035 12.679 -0.013 0.046
-0.022 0.028 0.010 -10.266 0.058 -0.013 12.685 -0.078
0.003 -0.004 -0.035 0.058 -10.369 0.046 -0.078 12.821
0.054 -0.069 12.679 -0.013 0.046 -15.585 0.018 -0.062
0.028 -0.035 -0.013 12.685 -0.078 0.018 -15.592 0.105
-0.004 0.005 0.046 -0.078 12.821 -0.062 0.105 -15.776
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.150 0.076 -0.009 0.061 0.031 -0.004
0.574 0.140 0.139 0.071 -0.009 0.028 0.014 -0.002
0.150 0.139 2.267 -0.015 0.071 0.277 -0.012 0.048
0.076 0.071 -0.015 2.281 -0.121 -0.012 0.283 -0.081
-0.009 -0.009 0.071 -0.121 2.473 0.048 -0.082 0.421
0.061 0.028 0.277 -0.012 0.048 0.038 -0.004 0.014
0.031 0.014 -0.012 0.283 -0.082 -0.004 0.040 -0.023
-0.004 -0.002 0.048 -0.081 0.421 0.014 -0.023 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -12.40041 973.61744 -96.75011 -61.32066 -19.28201 -592.07247
Hartree 736.92920 1379.65780 714.76739 -54.43208 -2.15705 -423.60981
E(xc) -204.29251 -203.59461 -204.63874 0.05365 -0.06129 -0.31332
Local -1307.06462 -2901.57430 -1213.11830 122.66436 17.33015 1001.14757
n-local 15.55434 17.41300 16.59023 0.03455 -0.62179 -0.61826
augment 7.55189 6.38954 8.31216 -0.48128 0.32635 0.62529
Kinetic 751.98086 718.32649 766.41763 -6.12309 5.10190 13.74079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2082006 -2.2315808 -0.8866772 0.3954508 0.6362639 -1.1002006
in kB -6.7422836 -3.5753882 -1.4206140 0.6335823 1.0194077 -1.7627164
external PRESSURE = -3.9127620 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
-----------------------------------------------------------------------------------------------
-.263E+02 0.179E+03 0.641E+02 0.274E+02 -.197E+03 -.732E+02 -.127E+01 0.175E+02 0.906E+01 0.845E-04 -.291E-03 0.971E-03
-.728E+02 -.446E+02 0.132E+03 0.737E+02 0.408E+02 -.147E+03 -.116E+01 0.380E+01 0.150E+02 0.204E-03 -.437E-03 0.109E-02
0.132E+02 0.513E+02 -.114E+03 0.803E+00 -.523E+02 0.119E+03 -.136E+02 0.258E+00 -.592E+01 -.369E-03 -.529E-03 0.753E-03
0.908E+02 -.162E+03 0.861E+01 -.117E+03 0.163E+03 -.206E+02 0.270E+02 0.520E+00 0.110E+02 -.547E-04 -.338E-04 0.941E-03
0.118E+03 0.131E+03 0.478E+01 -.121E+03 -.133E+03 -.504E+01 0.276E+01 0.198E+01 0.211E+00 -.734E-03 -.392E-03 0.793E-03
-.159E+03 0.680E+02 0.128E+02 0.163E+03 -.691E+02 -.120E+02 -.355E+01 0.115E+01 -.788E+00 0.840E-03 -.104E-02 0.714E-03
0.802E+02 -.199E+02 -.152E+03 -.812E+02 0.207E+02 0.155E+03 0.101E+01 -.302E+00 -.235E+01 -.401E-04 -.193E-03 0.123E-03
-.107E+01 -.137E+03 0.426E+02 0.327E+01 0.143E+03 -.431E+02 -.392E+01 -.527E+01 0.253E-01 0.395E-03 0.101E-02 0.465E-03
0.127E+02 0.433E+02 -.240E+02 -.130E+02 -.460E+02 0.258E+02 0.231E+00 0.267E+01 -.174E+01 -.811E-04 0.129E-04 0.973E-04
0.439E+02 0.112E+02 0.295E+02 -.463E+02 -.109E+02 -.316E+02 0.240E+01 -.304E+00 0.206E+01 -.559E-04 -.803E-04 0.165E-03
-.335E+02 0.286E+02 0.315E+02 0.351E+02 -.303E+02 -.338E+02 -.159E+01 0.174E+01 0.222E+01 0.589E-04 -.143E-03 0.182E-04
-.409E+02 0.207E+01 -.328E+02 0.427E+02 -.159E+01 0.355E+02 -.173E+01 -.475E+00 -.261E+01 0.749E-04 -.129E-03 0.159E-03
0.488E+02 0.362E+01 -.203E+02 -.522E+02 -.414E+01 0.208E+02 0.319E+01 0.493E+00 -.438E+00 0.175E-04 -.171E-03 0.814E-05
-.132E+02 -.911E+01 -.473E+02 0.149E+02 0.951E+01 0.502E+02 -.165E+01 -.448E+00 -.270E+01 -.233E-04 -.103E-03 -.783E-04
0.269E+02 -.230E+02 0.218E+02 -.280E+02 0.229E+02 -.220E+02 0.222E+01 -.937E+00 0.677E+00 -.806E-04 0.213E-03 -.207E-04
-.232E+02 -.288E+02 0.294E+02 0.258E+02 0.308E+02 -.322E+02 -.184E+01 -.169E+01 0.228E+01 -.221E-04 0.126E-03 -.126E-04
-.189E+02 -.303E+02 -.237E+02 0.197E+02 0.316E+02 0.271E+02 -.645E+00 -.128E+01 -.280E+01 -.197E-04 0.935E-04 0.139E-03
-.486E+02 -.775E+02 0.124E+02 0.525E+02 0.813E+02 -.136E+02 -.487E+01 -.530E+01 0.175E+01 -.815E-04 -.613E-04 0.154E-03
-----------------------------------------------------------------------------------------------
-.289E+01 -.141E+02 -.249E+02 0.000E+00 0.000E+00 0.231E-13 0.290E+01 0.141E+02 0.249E+02 0.113E-03 -.215E-02 0.648E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67199 2.45619 4.71162 -0.099694 -0.062143 0.028353
5.65780 4.73810 3.64857 -0.295238 -0.056377 -0.042682
3.30281 3.80704 6.57694 0.344388 -0.773502 -0.380617
2.73422 6.42115 6.37824 0.642083 1.785770 -0.963281
3.26838 2.52547 5.55922 0.193258 0.011841 -0.051565
6.03030 3.29122 4.31780 -0.002734 0.023234 -0.018906
2.65305 5.09628 7.30134 0.033779 0.554135 0.562468
5.30553 6.33525 3.70768 -1.719446 0.850881 -0.524509
3.15806 1.28372 6.36398 -0.020201 -0.077909 0.015264
2.13938 2.66759 4.60233 -0.061912 -0.002658 -0.030645
6.75919 2.49486 3.30341 0.012679 -0.018518 -0.031002
6.84212 3.51571 5.54344 0.018169 0.008121 0.053870
1.21205 4.86107 7.50290 -0.225015 -0.021844 0.080275
3.41069 5.29557 8.55702 0.027427 -0.044067 0.228514
3.84185 6.87097 3.29628 1.189695 -1.062760 0.522485
6.11597 7.03585 2.74354 0.771303 0.293972 -0.560933
5.58053 6.90678 5.03346 0.100216 0.021469 0.538868
3.41695 7.12235 6.16282 -0.908756 -1.429644 0.574043
-----------------------------------------------------------------------------------
total drift: 0.017143 -0.025593 0.002073
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0502133524 eV
energy without entropy= -90.0897073901 energy(sigma->0) = -90.06337803
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.216
2 1.231 2.984 0.005 4.220
3 1.235 2.991 0.005 4.231
4 1.232 2.964 0.008 4.204
5 0.672 0.961 0.309 1.943
6 0.672 0.959 0.310 1.940
7 0.675 0.987 0.335 1.997
8 0.681 0.978 0.209 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.139 0.000 0.000 0.139
16 0.158 0.001 0.000 0.158
17 0.154 0.001 0.000 0.155
18 0.141 0.005 0.000 0.146
--------------------------------------------------
tot 9.14 15.81 1.19 26.14
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): 163.449
User time (sec): 162.649
System time (sec): 0.800
Elapsed time (sec): 163.562
Maximum memory used (kb): 880892.
Average memory used (kb): N/A
Minor page faults: 159640
Major page faults: 0
Voluntary context switches: 2608