iterations/neb0_image01_iter178_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 04:47:29
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 0.465 0.254 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.64
3 0.325 0.377 0.672- 5 1.64 7 1.65
4 0.268 0.641 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.319- 8 1.49
16 0.639 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 4 0.97
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)
0.464777030 0.254437620 0.477049510
0.556591350 0.476750000 0.352697200
0.325372740 0.376706450 0.672254300
0.267992160 0.640814630 0.628657350
0.327183810 0.251154780 0.566594490
0.597933520 0.336047070 0.426958580
0.255955150 0.513427870 0.732895310
0.537930580 0.639854370 0.362589920
0.326736870 0.124170560 0.644276450
0.210270290 0.259648120 0.474171270
0.666940330 0.250371820 0.327145080
0.684222470 0.367118670 0.544781510
0.109511940 0.493987680 0.751018470
0.326888450 0.540692390 0.861178960
0.399917240 0.676853990 0.319212970
0.638792660 0.707305220 0.276269970
0.557267400 0.685365770 0.504418970
0.355801950 0.677810850 0.608887600
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)
0.46477703 0.25443762 0.47704951
0.55659135 0.47675000 0.35269720
0.32537274 0.37670645 0.67225430
0.26799216 0.64081463 0.62865735
0.32718381 0.25115478 0.56659449
0.59793352 0.33604707 0.42695858
0.25595515 0.51342787 0.73289531
0.53793058 0.63985437 0.36258992
0.32673687 0.12417056 0.64427645
0.21027029 0.25964812 0.47417127
0.66694033 0.25037182 0.32714508
0.68422247 0.36711867 0.54478151
0.10951194 0.49398768 0.75101847
0.32688845 0.54069239 0.86117896
0.39991724 0.67685399 0.31921297
0.63879266 0.70730522 0.27626997
0.55726740 0.68536577 0.50441897
0.35580195 0.67781085 0.60888760
position of ions in cartesian coordinates (Angst):
4.64777030 2.54437620 4.77049510
5.56591350 4.76750000 3.52697200
3.25372740 3.76706450 6.72254300
2.67992160 6.40814630 6.28657350
3.27183810 2.51154780 5.66594490
5.97933520 3.36047070 4.26958580
2.55955150 5.13427870 7.32895310
5.37930580 6.39854370 3.62589920
3.26736870 1.24170560 6.44276450
2.10270290 2.59648120 4.74171270
6.66940330 2.50371820 3.27145080
6.84222470 3.67118670 5.44781510
1.09511940 4.93987680 7.51018470
3.26888450 5.40692390 8.61178960
3.99917240 6.76853990 3.19212970
6.38792660 7.07305220 2.76269970
5.57267400 6.85365770 5.04418970
3.55801950 6.77810850 6.08887600
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4060 (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) : 0.3653510E+03 (-0.1429580E+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 = 837.90461282
-Hartree energ DENC = -2632.96616364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82342201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00078882
eigenvalues EBANDS = -272.13643066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.35104734 eV
energy without entropy = 365.35025852 energy(sigma->0) = 365.35078440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3622034E+03 (-0.3492623E+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 = 837.90461282
-Hartree energ DENC = -2632.96616364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82342201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00281139
eigenvalues EBANDS = -634.34189215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.14760842 eV
energy without entropy = 3.14479703 energy(sigma->0) = 3.14667129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9872091E+02 (-0.9837194E+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 = 837.90461282
-Hartree energ DENC = -2632.96616364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82342201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02272289
eigenvalues EBANDS = -733.08271486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57330279 eV
energy without entropy = -95.59602568 energy(sigma->0) = -95.58087708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4628165E+01 (-0.4617161E+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 = 837.90461282
-Hartree energ DENC = -2632.96616364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82342201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03058525
eigenvalues EBANDS = -737.71874195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20146752 eV
energy without entropy = -100.23205277 energy(sigma->0) = -100.21166260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9315318E-01 (-0.9310446E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6721964 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2632.96616364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82342201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03013368
eigenvalues EBANDS = -737.81144357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29462070 eV
energy without entropy = -100.32475438 energy(sigma->0) = -100.30466526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8618398E+01 (-0.3103528E+01)
number of electron 49.9999951 magnetization
augmentation part 2.1082765 magnetization
Broyden mixing:
rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.12955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2735.82586160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58797936
PAW double counting = 3100.73624822 -3039.14621445
entropy T*S EENTRO = 0.02530660
eigenvalues EBANDS = -631.59344463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67622248 eV
energy without entropy = -91.70152908 energy(sigma->0) = -91.68465801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7953251E+00 (-0.1830686E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0217252 magnetization
Broyden mixing:
rms(total) = 0.48366E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.58848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.1424 1.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2761.77333710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66568415
PAW double counting = 4713.61545870 -4652.13282034
entropy T*S EENTRO = 0.02376205
eigenvalues EBANDS = -606.81940881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88089735 eV
energy without entropy = -90.90465940 energy(sigma->0) = -90.88881803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3734623E+00 (-0.5486310E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0446850 magnetization
Broyden mixing:
rms(total) = 0.16732E+00 rms(broyden)= 0.16730E+00
rms(prec ) = 0.22641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2013 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2776.57115721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90025070
PAW double counting = 5426.65534749 -5365.17284660
entropy T*S EENTRO = 0.02107862
eigenvalues EBANDS = -592.87987208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50743507 eV
energy without entropy = -90.52851369 energy(sigma->0) = -90.51446128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8232443E-01 (-0.1320103E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0479922 magnetization
Broyden mixing:
rms(total) = 0.42329E-01 rms(broyden)= 0.42307E-01
rms(prec ) = 0.83203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
2.3880 1.1088 1.1088 1.5162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2792.31119464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92197980
PAW double counting = 5730.81944971 -5669.39215318
entropy T*S EENTRO = 0.01976556
eigenvalues EBANDS = -578.02272190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42511064 eV
energy without entropy = -90.44487620 energy(sigma->0) = -90.43169916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4569398E-02 (-0.4718189E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0369916 magnetization
Broyden mixing:
rms(total) = 0.32325E-01 rms(broyden)= 0.32310E-01
rms(prec ) = 0.53959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
2.2634 2.2634 0.9299 1.1326 1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2800.88213253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29045887
PAW double counting = 5767.20526166 -5705.79325747
entropy T*S EENTRO = 0.01894535
eigenvalues EBANDS = -569.79958113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42054124 eV
energy without entropy = -90.43948659 energy(sigma->0) = -90.42685636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4165016E-02 (-0.8344073E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0409289 magnetization
Broyden mixing:
rms(total) = 0.11760E-01 rms(broyden)= 0.11756E-01
rms(prec ) = 0.30534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.6566 1.9564 1.0041 1.2412 1.2138 1.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2801.45604661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21643194
PAW double counting = 5708.93987181 -5647.49200211
entropy T*S EENTRO = 0.01869968
eigenvalues EBANDS = -569.19142498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42470626 eV
energy without entropy = -90.44340594 energy(sigma->0) = -90.43093948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3200994E-02 (-0.6244849E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0440817 magnetization
Broyden mixing:
rms(total) = 0.12909E-01 rms(broyden)= 0.12901E-01
rms(prec ) = 0.22915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
2.6074 2.6074 0.9524 1.1304 1.1304 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2804.06005620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30326561
PAW double counting = 5714.12726112 -5652.67084616
entropy T*S EENTRO = 0.01828968
eigenvalues EBANDS = -566.68558532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42790725 eV
energy without entropy = -90.44619693 energy(sigma->0) = -90.43400381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2513638E-02 (-0.1532200E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0421969 magnetization
Broyden mixing:
rms(total) = 0.76381E-02 rms(broyden)= 0.76365E-02
rms(prec ) = 0.14593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6333
3.2315 2.5843 1.9144 0.9286 1.0906 1.0906 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2805.02906299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30025604
PAW double counting = 5698.82205438 -5637.36376154
entropy T*S EENTRO = 0.01814934
eigenvalues EBANDS = -565.71782014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43042089 eV
energy without entropy = -90.44857023 energy(sigma->0) = -90.43647067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3278442E-02 (-0.1586719E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0407551 magnetization
Broyden mixing:
rms(total) = 0.72745E-02 rms(broyden)= 0.72711E-02
rms(prec ) = 0.10465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
4.3082 2.4215 2.4215 1.1531 1.1531 1.0413 0.8761 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.47823761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33586783
PAW double counting = 5707.78700725 -5646.32862166
entropy T*S EENTRO = 0.01790972
eigenvalues EBANDS = -564.30738888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43369933 eV
energy without entropy = -90.45160905 energy(sigma->0) = -90.43966924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1447527E-02 (-0.2869905E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0400308 magnetization
Broyden mixing:
rms(total) = 0.55973E-02 rms(broyden)= 0.55965E-02
rms(prec ) = 0.79122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
4.7199 2.4960 2.4960 1.0583 1.0583 1.1306 1.1306 1.0526 0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.94450958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34873339
PAW double counting = 5710.26658855 -5648.80995025
entropy T*S EENTRO = 0.01780733
eigenvalues EBANDS = -563.85358032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43514686 eV
energy without entropy = -90.45295419 energy(sigma->0) = -90.44108263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1342776E-02 (-0.1170025E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0422894 magnetization
Broyden mixing:
rms(total) = 0.40486E-02 rms(broyden)= 0.40422E-02
rms(prec ) = 0.56535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8135
5.7260 2.6991 2.6991 1.7048 1.0307 1.0307 1.1004 1.1004 0.9975 0.9975
0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.84096555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33330522
PAW double counting = 5704.17103271 -5642.71015045
entropy T*S EENTRO = 0.01784292
eigenvalues EBANDS = -563.94731850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43648963 eV
energy without entropy = -90.45433255 energy(sigma->0) = -90.44243727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.8453775E-03 (-0.1603464E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0421494 magnetization
Broyden mixing:
rms(total) = 0.34217E-02 rms(broyden)= 0.34215E-02
rms(prec ) = 0.42727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
6.3066 2.9525 2.2779 2.2779 1.0031 1.0031 1.1022 1.1022 1.0532 1.0532
0.9743 0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.92050031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33247360
PAW double counting = 5705.05255009 -5643.59289783
entropy T*S EENTRO = 0.01785214
eigenvalues EBANDS = -563.86657671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43733501 eV
energy without entropy = -90.45518715 energy(sigma->0) = -90.44328572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2901444E-03 (-0.5194108E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0421867 magnetization
Broyden mixing:
rms(total) = 0.24180E-02 rms(broyden)= 0.24178E-02
rms(prec ) = 0.30759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
6.9663 3.5891 2.5570 2.2050 1.7976 1.0593 1.0593 1.1268 1.1268 1.0346
1.0346 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.85727666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32708825
PAW double counting = 5704.83123431 -5643.37058816
entropy T*S EENTRO = 0.01781406
eigenvalues EBANDS = -563.92566097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43762516 eV
energy without entropy = -90.45543921 energy(sigma->0) = -90.44356317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2386668E-03 (-0.1381914E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0412869 magnetization
Broyden mixing:
rms(total) = 0.96951E-03 rms(broyden)= 0.96671E-03
rms(prec ) = 0.12077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9011
7.1603 3.9479 2.6066 2.1391 1.6853 1.0430 1.0430 1.0921 1.0921 1.1175
1.1175 0.9625 0.8574 0.7514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.93786023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33244389
PAW double counting = 5709.82274685 -5648.36336934
entropy T*S EENTRO = 0.01777613
eigenvalues EBANDS = -563.84936515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43786382 eV
energy without entropy = -90.45563996 energy(sigma->0) = -90.44378920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2340651E-04 (-0.1986328E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0413511 magnetization
Broyden mixing:
rms(total) = 0.10468E-02 rms(broyden)= 0.10466E-02
rms(prec ) = 0.12657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8627
7.2939 3.9287 2.6451 2.0000 1.8912 1.0790 1.0790 1.1459 1.1459 1.1615
1.1615 0.9725 0.8545 0.7905 0.7905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.92397727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33160182
PAW double counting = 5709.03188162 -5647.57233968
entropy T*S EENTRO = 0.01779116
eigenvalues EBANDS = -563.86260889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43788723 eV
energy without entropy = -90.45567839 energy(sigma->0) = -90.44381761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3549840E-04 (-0.7614658E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413920 magnetization
Broyden mixing:
rms(total) = 0.87975E-03 rms(broyden)= 0.87965E-03
rms(prec ) = 0.11067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
7.4619 4.1767 2.5388 2.5388 2.0888 1.0864 1.0864 1.0808 1.0808 1.2610
1.1565 1.1565 0.8840 0.8840 0.9037 0.8045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.92527490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33199208
PAW double counting = 5708.17980263 -5646.72048101
entropy T*S EENTRO = 0.01780927
eigenvalues EBANDS = -563.86153480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43792273 eV
energy without entropy = -90.45573200 energy(sigma->0) = -90.44385915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.2313096E-04 (-0.5805020E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413940 magnetization
Broyden mixing:
rms(total) = 0.47196E-03 rms(broyden)= 0.47187E-03
rms(prec ) = 0.59911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8999
7.6253 4.5681 2.7494 2.7494 2.1222 1.4857 1.1357 1.1357 1.0796 1.0796
1.1062 1.1062 0.9436 0.9436 0.8643 0.8643 0.7398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.90944397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33121880
PAW double counting = 5707.26491889 -5645.80547533
entropy T*S EENTRO = 0.01780700
eigenvalues EBANDS = -563.87673526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43794586 eV
energy without entropy = -90.45575286 energy(sigma->0) = -90.44388152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5215180E-05 (-0.1102000E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0413940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.90461282
-Hartree energ DENC = -2806.89859973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33059006
PAW double counting = 5707.07639540 -5645.61668120
entropy T*S EENTRO = 0.01779653
eigenvalues EBANDS = -563.88721615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43795107 eV
energy without entropy = -90.45574760 energy(sigma->0) = -90.44388325
--------------------------------------------------------------------------------------------------------
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 -79.6935 2 -79.7504 3 -79.6563 4 -79.5904 5 -93.1287
6 -93.1447 7 -92.9616 8 -92.9139 9 -39.6480 10 -39.6515
11 -39.6735 12 -39.6533 13 -39.6060 14 -39.5427 15 -39.7974
16 -39.8548 17 -39.9626 18 -43.8578
E-fermi : -5.8156 XC(G=0): -2.6597 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1936 2.00000
2 -24.0071 2.00000
3 -23.6774 2.00000
4 -23.3397 2.00000
5 -14.1180 2.00000
6 -13.4100 2.00000
7 -12.6513 2.00000
8 -11.6105 2.00000
9 -10.6124 2.00000
10 -9.7243 2.00000
11 -9.4635 2.00000
12 -9.2435 2.00000
13 -9.0412 2.00000
14 -8.5977 2.00000
15 -8.4587 2.00000
16 -8.2181 2.00000
17 -7.9425 2.00000
18 -7.7654 2.00000
19 -7.1346 2.00000
20 -6.8967 2.00000
21 -6.7573 2.00000
22 -6.5674 2.00000
23 -6.3196 2.00212
24 -6.2058 2.01867
25 -5.9751 1.97879
26 -0.0244 0.00000
27 0.0423 0.00000
28 0.5225 0.00000
29 0.6523 0.00000
30 0.7108 0.00000
31 1.0781 0.00000
32 1.3571 0.00000
33 1.4852 0.00000
34 1.6279 0.00000
35 1.6434 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1941 2.00000
2 -24.0077 2.00000
3 -23.6779 2.00000
4 -23.3401 2.00000
5 -14.1182 2.00000
6 -13.4103 2.00000
7 -12.6519 2.00000
8 -11.6108 2.00000
9 -10.6120 2.00000
10 -9.7240 2.00000
11 -9.4661 2.00000
12 -9.2439 2.00000
13 -9.0410 2.00000
14 -8.5981 2.00000
15 -8.4587 2.00000
16 -8.2178 2.00000
17 -7.9436 2.00000
18 -7.7661 2.00000
19 -7.1369 2.00000
20 -6.8986 2.00000
21 -6.7579 2.00000
22 -6.5684 2.00000
23 -6.3217 2.00202
24 -6.2004 2.02027
25 -5.9805 1.99211
26 0.0029 0.00000
27 0.1461 0.00000
28 0.5780 0.00000
29 0.6632 0.00000
30 0.7578 0.00000
31 0.9125 0.00000
32 1.2286 0.00000
33 1.4202 0.00000
34 1.6086 0.00000
35 1.6848 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1941 2.00000
2 -24.0077 2.00000
3 -23.6779 2.00000
4 -23.3401 2.00000
5 -14.1179 2.00000
6 -13.4102 2.00000
7 -12.6528 2.00000
8 -11.6111 2.00000
9 -10.6104 2.00000
10 -9.7252 2.00000
11 -9.4642 2.00000
12 -9.2442 2.00000
13 -9.0410 2.00000
14 -8.5966 2.00000
15 -8.4622 2.00000
16 -8.2200 2.00000
17 -7.9466 2.00000
18 -7.7655 2.00000
19 -7.1338 2.00000
20 -6.8989 2.00000
21 -6.7617 2.00000
22 -6.5667 2.00000
23 -6.3161 2.00229
24 -6.2057 2.01869
25 -5.9704 1.96641
26 -0.0058 0.00000
27 0.0740 0.00000
28 0.4872 0.00000
29 0.6524 0.00000
30 0.9503 0.00000
31 0.9646 0.00000
32 1.0645 0.00000
33 1.3972 0.00000
34 1.5548 0.00000
35 1.6975 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1941 2.00000
2 -24.0077 2.00000
3 -23.6779 2.00000
4 -23.3401 2.00000
5 -14.1184 2.00000
6 -13.4100 2.00000
7 -12.6519 2.00000
8 -11.6113 2.00000
9 -10.6123 2.00000
10 -9.7249 2.00000
11 -9.4647 2.00000
12 -9.2455 2.00000
13 -9.0394 2.00000
14 -8.5964 2.00000
15 -8.4594 2.00000
16 -8.2198 2.00000
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18 -7.7659 2.00000
19 -7.1360 2.00000
20 -6.8954 2.00000
21 -6.7584 2.00000
22 -6.5674 2.00000
23 -6.3213 2.00203
24 -6.2081 2.01800
25 -5.9757 1.98035
26 -0.0021 0.00000
27 0.1643 0.00000
28 0.4588 0.00000
29 0.6694 0.00000
30 0.7706 0.00000
31 1.0004 0.00000
32 1.1591 0.00000
33 1.4002 0.00000
34 1.5759 0.00000
35 1.6608 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1941 2.00000
2 -24.0077 2.00000
3 -23.6779 2.00000
4 -23.3401 2.00000
5 -14.1179 2.00000
6 -13.4101 2.00000
7 -12.6529 2.00000
8 -11.6109 2.00000
9 -10.6098 2.00000
10 -9.7245 2.00000
11 -9.4664 2.00000
12 -9.2442 2.00000
13 -9.0403 2.00000
14 -8.5965 2.00000
15 -8.4619 2.00000
16 -8.2193 2.00000
17 -7.9470 2.00000
18 -7.7655 2.00000
19 -7.1357 2.00000
20 -6.8996 2.00000
21 -6.7613 2.00000
22 -6.5669 2.00000
23 -6.3175 2.00222
24 -6.1997 2.02047
25 -5.9749 1.97841
26 0.0233 0.00000
27 0.1365 0.00000
28 0.5794 0.00000
29 0.7063 0.00000
30 0.8400 0.00000
31 1.0193 0.00000
32 1.1937 0.00000
33 1.2531 0.00000
34 1.4560 0.00000
35 1.5272 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1941 2.00000
2 -24.0076 2.00000
3 -23.6778 2.00000
4 -23.3402 2.00000
5 -14.1181 2.00000
6 -13.4098 2.00000
7 -12.6530 2.00000
8 -11.6112 2.00000
9 -10.6100 2.00000
10 -9.7253 2.00000
11 -9.4649 2.00000
12 -9.2460 2.00000
13 -9.0387 2.00000
14 -8.5948 2.00000
15 -8.4625 2.00000
16 -8.2213 2.00000
17 -7.9473 2.00000
18 -7.7655 2.00000
19 -7.1344 2.00000
20 -6.8965 2.00000
21 -6.7619 2.00000
22 -6.5658 2.00000
23 -6.3174 2.00222
24 -6.2073 2.01823
25 -5.9700 1.96527
26 0.0294 0.00000
27 0.1455 0.00000
28 0.5124 0.00000
29 0.6759 0.00000
30 0.8183 0.00000
31 1.0018 0.00000
32 1.1018 0.00000
33 1.2771 0.00000
34 1.4449 0.00000
35 1.7474 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1939 2.00000
2 -24.0077 2.00000
3 -23.6778 2.00000
4 -23.3402 2.00000
5 -14.1183 2.00000
6 -13.4100 2.00000
7 -12.6520 2.00000
8 -11.6109 2.00000
9 -10.6116 2.00000
10 -9.7241 2.00000
11 -9.4666 2.00000
12 -9.2456 2.00000
13 -9.0387 2.00000
14 -8.5962 2.00000
15 -8.4591 2.00000
16 -8.2190 2.00000
17 -7.9443 2.00000
18 -7.7662 2.00000
19 -7.1377 2.00000
20 -6.8963 2.00000
21 -6.7579 2.00000
22 -6.5676 2.00000
23 -6.3228 2.00197
24 -6.2019 2.01981
25 -5.9800 1.99108
26 0.0141 0.00000
27 0.2448 0.00000
28 0.6089 0.00000
29 0.6572 0.00000
30 0.8025 0.00000
31 0.9795 0.00000
32 1.1821 0.00000
33 1.2572 0.00000
34 1.3852 0.00000
35 1.5582 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1937 2.00000
2 -24.0072 2.00000
3 -23.6774 2.00000
4 -23.3397 2.00000
5 -14.1179 2.00000
6 -13.4096 2.00000
7 -12.6528 2.00000
8 -11.6106 2.00000
9 -10.6091 2.00000
10 -9.7243 2.00000
11 -9.4667 2.00000
12 -9.2456 2.00000
13 -9.0377 2.00000
14 -8.5942 2.00000
15 -8.4618 2.00000
16 -8.2200 2.00000
17 -7.9473 2.00000
18 -7.7650 2.00000
19 -7.1357 2.00000
20 -6.8967 2.00000
21 -6.7611 2.00000
22 -6.5657 2.00000
23 -6.3181 2.00219
24 -6.2007 2.02019
25 -5.9741 1.97620
26 0.0544 0.00000
27 0.2045 0.00000
28 0.5724 0.00000
29 0.6552 0.00000
30 0.9421 0.00000
31 1.0744 0.00000
32 1.1368 0.00000
33 1.2789 0.00000
34 1.4152 0.00000
35 1.5296 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
13.681 -16.764 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.764 20.570 0.048 0.024 -0.003 -0.061 -0.031 0.003
-0.038 0.048 -10.245 0.015 -0.038 12.655 -0.020 0.051
-0.019 0.024 0.015 -10.255 0.065 -0.020 12.668 -0.086
0.002 -0.003 -0.038 0.065 -10.346 0.051 -0.086 12.790
0.048 -0.061 12.655 -0.020 0.051 -15.551 0.027 -0.069
0.024 -0.031 -0.020 12.668 -0.086 0.027 -15.569 0.116
-0.003 0.003 0.051 -0.086 12.790 -0.069 0.116 -15.732
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.131 0.065 -0.006 0.053 0.026 -0.002
0.577 0.140 0.122 0.061 -0.006 0.024 0.012 -0.001
0.131 0.122 2.264 -0.029 0.077 0.276 -0.020 0.053
0.065 0.061 -0.029 2.297 -0.130 -0.020 0.291 -0.089
-0.006 -0.006 0.077 -0.130 2.466 0.053 -0.089 0.413
0.053 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.089 0.413 0.015 -0.025 0.078
------------------------ 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 -2.14576 875.62378 -35.57542 -51.81039 -62.51116 -602.86259
Hartree 723.11053 1327.44621 756.36231 -51.85531 -31.11726 -425.38752
E(xc) -204.03008 -203.52584 -204.33591 0.04669 -0.06347 -0.38229
Local -1294.29853 -2761.58049 -1314.66753 109.66848 89.11722 1011.50402
n-local 16.90957 16.34946 16.00556 0.43971 -0.69973 -0.27666
augment 6.83867 6.78575 8.14526 -0.46824 0.32595 0.71077
Kinetic 742.56141 728.25870 763.23464 -5.97889 4.88557 16.58720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5211257 -3.1093847 -3.2980297 0.0420605 -0.0628921 -0.1070664
in kB -5.6414678 -4.9817857 -5.2840285 0.0673883 -0.1007643 -0.1715393
external PRESSURE = -5.3024273 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
-----------------------------------------------------------------------------------------------
-.279E+02 0.168E+03 0.562E+02 0.287E+02 -.184E+03 -.640E+02 -.833E+00 0.155E+02 0.778E+01 -.857E-04 0.809E-04 0.499E-03
-.548E+02 -.361E+02 0.141E+03 0.506E+02 0.308E+02 -.158E+03 0.429E+01 0.524E+01 0.169E+02 0.609E-03 0.346E-03 0.496E-03
0.125E+02 0.541E+02 -.129E+03 0.514E+00 -.557E+02 0.139E+03 -.131E+02 0.160E+01 -.951E+01 0.334E-04 -.205E-03 0.222E-03
0.104E+03 -.165E+03 0.206E+02 -.138E+03 0.175E+03 -.332E+02 0.342E+02 -.990E+01 0.125E+02 -.872E-03 0.727E-03 0.292E-03
0.110E+03 0.134E+03 0.792E+00 -.112E+03 -.136E+03 -.952E+00 0.277E+01 0.228E+01 0.161E+00 -.477E-03 -.214E-03 0.518E-03
-.157E+03 0.655E+02 0.156E+02 0.161E+03 -.665E+02 -.149E+02 -.362E+01 0.107E+01 -.696E+00 0.857E-03 -.110E-02 0.728E-03
0.832E+02 -.271E+02 -.144E+03 -.846E+02 0.285E+02 0.147E+03 0.143E+01 -.149E+01 -.255E+01 -.155E-03 0.814E-03 -.286E-03
-.193E+02 -.144E+03 0.397E+02 0.188E+02 0.148E+03 -.397E+02 0.412E+00 -.307E+01 0.107E-01 -.118E-03 0.178E-02 0.532E-04
0.901E+01 0.439E+02 -.236E+02 -.902E+01 -.466E+02 0.252E+02 0.871E-02 0.271E+01 -.166E+01 -.640E-04 -.958E-04 0.808E-04
0.439E+02 0.132E+02 0.277E+02 -.463E+02 -.130E+02 -.296E+02 0.245E+01 -.173E+00 0.195E+01 -.686E-04 -.311E-04 0.760E-04
-.323E+02 0.299E+02 0.311E+02 0.338E+02 -.318E+02 -.332E+02 -.149E+01 0.185E+01 0.216E+01 0.809E-04 -.106E-03 -.506E-04
-.416E+02 -.289E+00 -.309E+02 0.434E+02 0.920E+00 0.333E+02 -.181E+01 -.639E+00 -.247E+01 0.725E-04 -.730E-05 0.114E-03
0.480E+02 0.198E+01 -.188E+02 -.511E+02 -.238E+01 0.192E+02 0.313E+01 0.395E+00 -.389E+00 -.478E-04 0.579E-04 0.241E-04
-.108E+02 -.117E+02 -.461E+02 0.123E+02 0.123E+02 0.488E+02 -.149E+01 -.568E+00 -.271E+01 -.550E-05 0.788E-04 0.461E-04
0.293E+02 -.235E+02 0.230E+02 -.321E+02 0.242E+02 -.239E+02 0.290E+01 -.766E+00 0.908E+00 -.453E-05 0.916E-04 -.144E-04
-.271E+02 -.270E+02 0.252E+02 0.292E+02 0.285E+02 -.270E+02 -.213E+01 -.142E+01 0.183E+01 0.181E-05 0.903E-04 -.483E-04
-.180E+02 -.285E+02 -.249E+02 0.185E+02 0.294E+02 0.277E+02 -.470E+00 -.919E+00 -.279E+01 -.870E-05 0.906E-04 0.574E-04
-.703E+02 -.556E+02 0.128E+02 0.775E+02 0.589E+02 -.145E+02 -.729E+01 -.330E+01 0.183E+01 -.640E-03 -.150E-03 0.187E-03
-----------------------------------------------------------------------------------------------
-.194E+02 -.839E+01 -.232E+02 -.853E-13 0.426E-13 0.480E-13 0.194E+02 0.838E+01 0.232E+02 -.891E-03 0.224E-02 0.299E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64777 2.54438 4.77050 -0.015733 -0.003121 -0.001095
5.56591 4.76750 3.52697 0.023629 -0.060404 0.011582
3.25373 3.76706 6.72254 -0.049960 -0.007002 0.014019
2.67992 6.40815 6.28657 0.048999 0.052113 -0.053874
3.27184 2.51155 5.66594 0.015643 0.012699 0.000531
5.97934 3.36047 4.26959 -0.009114 0.012339 -0.002552
2.55955 5.13428 7.32895 0.017881 -0.040655 0.020268
5.37931 6.39854 3.62590 -0.080931 0.024241 -0.015378
3.26737 1.24171 6.44276 -0.001313 0.023086 -0.025250
2.10270 2.59648 4.74171 0.032405 0.003392 0.033448
6.66940 2.50372 3.27145 -0.007887 0.021037 0.022337
6.84222 3.67119 5.44782 -0.018940 -0.006846 -0.027067
1.09512 4.93988 7.51018 0.054326 -0.006061 -0.010877
3.26888 5.40692 8.61179 -0.025443 -0.000940 -0.026638
3.99917 6.76854 3.19213 0.063759 -0.017881 0.000870
6.38793 7.07305 2.76270 0.012273 0.010145 0.004432
5.57267 6.85366 5.04419 -0.015660 0.004919 0.004404
3.55802 6.77811 6.08888 -0.043935 -0.021061 0.050840
-----------------------------------------------------------------------------------
total drift: 0.004293 -0.007828 0.004574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4379510728 eV
energy without entropy= -90.4557476050 energy(sigma->0) = -90.44388325
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.234 2.975 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.945 0.010 4.201
5 0.670 0.955 0.307 1.932
6 0.670 0.955 0.307 1.933
7 0.674 0.959 0.300 1.933
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 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 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.827
User time (sec): 160.983
System time (sec): 0.844
Elapsed time (sec): 161.889
Maximum memory used (kb): 892388.
Average memory used (kb): N/A
Minor page faults: 146292
Major page faults: 0
Voluntary context switches: 2995