./iterations/neb0_image06_iter83_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:20:53
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 0.470 0.224 0.489- 6 1.64 5 1.65
2 0.544 0.470 0.409- 6 1.62 8 1.62
3 0.326 0.354 0.679- 5 1.64 7 1.65
4 0.365 0.586 0.547- 7 1.65 8 1.70
5 0.331 0.225 0.578- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.295 0.516 0.679- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.499 0.621 0.448- 17 1.49 16 1.51 2 1.62 4 1.70
9 0.327 0.103 0.663- 5 1.48
10 0.216 0.231 0.484- 5 1.49
11 0.655 0.270 0.319- 6 1.48
12 0.689 0.332 0.558- 6 1.48
13 0.148 0.540 0.673- 7 1.50
14 0.352 0.570 0.806- 7 1.49
15 0.368 0.790 0.430-
16 0.505 0.680 0.309- 8 1.51
17 0.598 0.694 0.533- 8 1.49
18 0.329 0.749 0.484-
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)
0.469508840 0.223565730 0.489030020
0.543533120 0.469692270 0.408700090
0.325756670 0.353831910 0.679230570
0.365129730 0.586167330 0.546841760
0.331039470 0.224549200 0.577991430
0.594237390 0.319832650 0.444149220
0.295380760 0.515638100 0.679061510
0.498801320 0.620806160 0.448032140
0.327149290 0.102977880 0.662841750
0.216101620 0.231264940 0.484160030
0.655076050 0.269589120 0.318960480
0.688624340 0.331810350 0.557616380
0.148018400 0.540008830 0.672638550
0.351661790 0.570149880 0.806040000
0.367577410 0.790243070 0.429735250
0.505491710 0.679629730 0.309370420
0.597520910 0.694078530 0.533003000
0.329477290 0.748682280 0.483655400
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)
0.46950884 0.22356573 0.48903002
0.54353312 0.46969227 0.40870009
0.32575667 0.35383191 0.67923057
0.36512973 0.58616733 0.54684176
0.33103947 0.22454920 0.57799143
0.59423739 0.31983265 0.44414922
0.29538076 0.51563810 0.67906151
0.49880132 0.62080616 0.44803214
0.32714929 0.10297788 0.66284175
0.21610162 0.23126494 0.48416003
0.65507605 0.26958912 0.31896048
0.68862434 0.33181035 0.55761638
0.14801840 0.54000883 0.67263855
0.35166179 0.57014988 0.80604000
0.36757741 0.79024307 0.42973525
0.50549171 0.67962973 0.30937042
0.59752091 0.69407853 0.53300300
0.32947729 0.74868228 0.48365540
position of ions in cartesian coordinates (Angst):
4.69508840 2.23565730 4.89030020
5.43533120 4.69692270 4.08700090
3.25756670 3.53831910 6.79230570
3.65129730 5.86167330 5.46841760
3.31039470 2.24549200 5.77991430
5.94237390 3.19832650 4.44149220
2.95380760 5.15638100 6.79061510
4.98801320 6.20806160 4.48032140
3.27149290 1.02977880 6.62841750
2.16101620 2.31264940 4.84160030
6.55076050 2.69589120 3.18960480
6.88624340 3.31810350 5.57616380
1.48018400 5.40008830 6.72638550
3.51661790 5.70149880 8.06040000
3.67577410 7.90243070 4.29735250
5.05491710 6.79629730 3.09370420
5.97520910 6.94078530 5.33003000
3.29477290 7.48682280 4.83655400
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3760865E+03 (-0.1431319E+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 = 1150.97162345
-Hartree energ DENC = -2940.22507310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63217390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00677510
eigenvalues EBANDS = -268.01025102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.08651612 eV
energy without entropy = 376.09329123 energy(sigma->0) = 376.08877449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723969E+03 (-0.3601070E+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 = 1150.97162345
-Hartree energ DENC = -2940.22507310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63217390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00695190
eigenvalues EBANDS = -640.42084803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68964611 eV
energy without entropy = 3.68269422 energy(sigma->0) = 3.68732881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9926995E+02 (-0.9895032E+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 = 1150.97162345
-Hartree energ DENC = -2940.22507310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63217390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01624746
eigenvalues EBANDS = -739.70009166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58030196 eV
energy without entropy = -95.59654942 energy(sigma->0) = -95.58571778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4616774E+01 (-0.4605620E+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 = 1150.97162345
-Hartree energ DENC = -2940.22507310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63217390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01926872
eigenvalues EBANDS = -744.31988681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19707585 eV
energy without entropy = -100.21634457 energy(sigma->0) = -100.20349876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9439191E-01 (-0.9435679E-01)
number of electron 49.9999995 magnetization
augmentation part 2.7051219 magnetization
Broyden mixing:
rms(total) = 0.22697E+01 rms(broyden)= 0.22688E+01
rms(prec ) = 0.27730E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -2940.22507310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63217390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01892010
eigenvalues EBANDS = -744.41393011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29146776 eV
energy without entropy = -100.31038786 energy(sigma->0) = -100.29777446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8662649E+01 (-0.3091298E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1384746 magnetization
Broyden mixing:
rms(total) = 0.11828E+01 rms(broyden)= 0.11824E+01
rms(prec ) = 0.13144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3043.24091018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.36050056
PAW double counting = 3154.93400731 -3093.32624277
entropy T*S EENTRO = 0.02257980
eigenvalues EBANDS = -637.98552841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62881903 eV
energy without entropy = -91.65139883 energy(sigma->0) = -91.63634563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8424263E+00 (-0.1710284E+00)
number of electron 49.9999999 magnetization
augmentation part 2.0484166 magnetization
Broyden mixing:
rms(total) = 0.48168E+00 rms(broyden)= 0.48161E+00
rms(prec ) = 0.58695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.1182 1.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3070.55210618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.49527694
PAW double counting = 4863.64907232 -4802.16925820
entropy T*S EENTRO = 0.02307653
eigenvalues EBANDS = -611.83922881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78639275 eV
energy without entropy = -90.80946928 energy(sigma->0) = -90.79408493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3839320E+00 (-0.5248953E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0679388 magnetization
Broyden mixing:
rms(total) = 0.16679E+00 rms(broyden)= 0.16678E+00
rms(prec ) = 0.22869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.1890 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3086.60828958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75199384
PAW double counting = 5616.42385865 -5554.94833270
entropy T*S EENTRO = 0.02146713
eigenvalues EBANDS = -596.64993275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40246077 eV
energy without entropy = -90.42392790 energy(sigma->0) = -90.40961648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9173192E-01 (-0.1324132E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0702824 magnetization
Broyden mixing:
rms(total) = 0.42384E-01 rms(broyden)= 0.42364E-01
rms(prec ) = 0.87517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
2.3972 1.0936 1.0936 1.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3103.18252014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76026501
PAW double counting = 5921.98550343 -5860.56191728
entropy T*S EENTRO = 0.02014233
eigenvalues EBANDS = -580.93897684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31072884 eV
energy without entropy = -90.33087117 energy(sigma->0) = -90.31744295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9811558E-02 (-0.4278851E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0606383 magnetization
Broyden mixing:
rms(total) = 0.30338E-01 rms(broyden)= 0.30326E-01
rms(prec ) = 0.55035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
2.4534 2.4534 0.9484 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3112.75256922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13188954
PAW double counting = 5934.91203528 -5873.50062565
entropy T*S EENTRO = 0.01950346
eigenvalues EBANDS = -571.71792533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30091728 eV
energy without entropy = -90.32042074 energy(sigma->0) = -90.30741844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4599033E-02 (-0.1240926E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0676481 magnetization
Broyden mixing:
rms(total) = 0.16492E-01 rms(broyden)= 0.16482E-01
rms(prec ) = 0.31970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
2.6216 2.2762 0.9700 1.1894 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3114.72250801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06648840
PAW double counting = 5848.18993349 -5786.73245514
entropy T*S EENTRO = 0.01949107
eigenvalues EBANDS = -569.73324078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30551632 eV
energy without entropy = -90.32500739 energy(sigma->0) = -90.31201334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1708080E-02 (-0.2310897E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0667043 magnetization
Broyden mixing:
rms(total) = 0.11694E-01 rms(broyden)= 0.11693E-01
rms(prec ) = 0.22904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6816
3.1535 2.6525 0.9591 1.3513 1.3513 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3116.97858361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14959458
PAW double counting = 5868.15131333 -5806.69577573
entropy T*S EENTRO = 0.01907754
eigenvalues EBANDS = -567.55962514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30722440 eV
energy without entropy = -90.32630193 energy(sigma->0) = -90.31358358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4743604E-02 (-0.3430123E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0641973 magnetization
Broyden mixing:
rms(total) = 0.75705E-02 rms(broyden)= 0.75631E-02
rms(prec ) = 0.12744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
3.4980 2.5235 1.9996 0.9176 1.1026 1.1026 1.0425 1.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3119.14491440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17550261
PAW double counting = 5866.47057065 -5805.00897355
entropy T*S EENTRO = 0.01823198
eigenvalues EBANDS = -565.42915994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31196800 eV
energy without entropy = -90.33019998 energy(sigma->0) = -90.31804533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1456520E-02 (-0.4866718E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0648789 magnetization
Broyden mixing:
rms(total) = 0.53949E-02 rms(broyden)= 0.53945E-02
rms(prec ) = 0.92501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
4.1956 2.4489 2.4489 1.1748 1.1748 0.9182 0.9916 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3119.61455993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18568905
PAW double counting = 5870.35526503 -5808.89222328
entropy T*S EENTRO = 0.01821404
eigenvalues EBANDS = -564.97258408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31342452 eV
energy without entropy = -90.33163856 energy(sigma->0) = -90.31949587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3082250E-02 (-0.8970427E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0638657 magnetization
Broyden mixing:
rms(total) = 0.40466E-02 rms(broyden)= 0.40433E-02
rms(prec ) = 0.61374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
5.5761 2.6979 2.2468 1.6121 1.0713 1.0713 1.1039 1.1039 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3120.29444880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20178653
PAW double counting = 5877.20733813 -5815.74894241
entropy T*S EENTRO = 0.01826643
eigenvalues EBANDS = -564.30728131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31650677 eV
energy without entropy = -90.33477321 energy(sigma->0) = -90.32259558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1435523E-02 (-0.2218573E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0646482 magnetization
Broyden mixing:
rms(total) = 0.29867E-02 rms(broyden)= 0.29861E-02
rms(prec ) = 0.43150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8417
5.9526 2.7357 2.5911 1.6732 1.0638 1.0638 1.1081 1.1081 1.0788 1.0091
0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3120.20853962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18614892
PAW double counting = 5871.30118826 -5809.84113495
entropy T*S EENTRO = 0.01812225
eigenvalues EBANDS = -564.38050180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31794229 eV
energy without entropy = -90.33606455 energy(sigma->0) = -90.32398305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.9239460E-03 (-0.1794373E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0649125 magnetization
Broyden mixing:
rms(total) = 0.13763E-02 rms(broyden)= 0.13742E-02
rms(prec ) = 0.21777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8131
6.1712 2.7342 2.4980 1.6007 1.1162 1.1162 1.1730 1.1730 1.1692 1.1692
0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3120.25224376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18606580
PAW double counting = 5872.25765998 -5810.79763706
entropy T*S EENTRO = 0.01785424
eigenvalues EBANDS = -564.33734009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31886624 eV
energy without entropy = -90.33672048 energy(sigma->0) = -90.32481765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.5076735E-03 (-0.1106812E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0647772 magnetization
Broyden mixing:
rms(total) = 0.15627E-02 rms(broyden)= 0.15618E-02
rms(prec ) = 0.20727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9354
7.3411 3.5920 2.5965 2.1694 1.0676 1.0676 1.3871 1.0933 1.0933 0.9954
0.9954 0.9020 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3120.17343810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18170756
PAW double counting = 5871.63078368 -5810.17091718
entropy T*S EENTRO = 0.01777714
eigenvalues EBANDS = -564.41206167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31937391 eV
energy without entropy = -90.33715105 energy(sigma->0) = -90.32529963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1647747E-03 (-0.1491921E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0648453 magnetization
Broyden mixing:
rms(total) = 0.12619E-02 rms(broyden)= 0.12619E-02
rms(prec ) = 0.16074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
7.4820 3.7918 2.6166 2.1808 1.5173 1.0526 1.0526 1.0393 1.0393 1.1105
1.1105 0.9223 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3120.15065084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17957235
PAW double counting = 5871.16003704 -5809.69999100
entropy T*S EENTRO = 0.01774537
eigenvalues EBANDS = -564.43302627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31953869 eV
energy without entropy = -90.33728406 energy(sigma->0) = -90.32545381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.8001992E-04 (-0.2919459E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0649370 magnetization
Broyden mixing:
rms(total) = 0.55232E-03 rms(broyden)= 0.55134E-03
rms(prec ) = 0.73705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9188
7.5519 4.1547 2.5396 2.5396 1.7911 1.1349 1.1349 1.0126 1.0126 1.1028
1.1028 1.0061 1.0061 0.9255 0.7664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3120.14042863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17925919
PAW double counting = 5871.22492808 -5809.76470854
entropy T*S EENTRO = 0.01772348
eigenvalues EBANDS = -564.44316693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31961871 eV
energy without entropy = -90.33734219 energy(sigma->0) = -90.32552654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.5980773E-04 (-0.7813799E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0648552 magnetization
Broyden mixing:
rms(total) = 0.36107E-03 rms(broyden)= 0.36092E-03
rms(prec ) = 0.49794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
7.8531 4.4437 2.6200 2.6200 1.9135 1.4834 1.0689 1.0689 1.1203 1.1203
0.9115 0.9115 0.9784 0.9784 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3120.13646183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17940083
PAW double counting = 5871.43406379 -5809.97397189
entropy T*S EENTRO = 0.01768371
eigenvalues EBANDS = -564.44716777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31967852 eV
energy without entropy = -90.33736223 energy(sigma->0) = -90.32557309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1838418E-04 (-0.3867298E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0647977 magnetization
Broyden mixing:
rms(total) = 0.42526E-03 rms(broyden)= 0.42516E-03
rms(prec ) = 0.55237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
8.0939 5.0398 3.0446 2.7904 2.2701 1.8858 1.0917 1.0917 1.0174 1.0174
1.1292 1.1292 1.0546 1.0546 0.9106 0.9106 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3120.14414717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17995488
PAW double counting = 5871.73244840 -5810.27242933
entropy T*S EENTRO = 0.01766921
eigenvalues EBANDS = -564.43996753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31969690 eV
energy without entropy = -90.33736611 energy(sigma->0) = -90.32558664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.7454878E-05 (-0.2950409E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0647977 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.97162345
-Hartree energ DENC = -3120.14398623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18000075
PAW double counting = 5871.62818764 -5810.16811264
entropy T*S EENTRO = 0.01761928
eigenvalues EBANDS = -564.44018779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31970436 eV
energy without entropy = -90.33732363 energy(sigma->0) = -90.32557745
--------------------------------------------------------------------------------------------------------
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 -79.6499 2 -79.5143 3 -79.6453 4 -79.5773 5 -93.0747
6 -92.9618 7 -93.1474 8 -93.3522 9 -39.6598 10 -39.6041
11 -39.6385 12 -39.5916 13 -39.6374 14 -39.6370 15 -40.7014
16 -39.6911 17 -39.7142 18 -41.1132
E-fermi : -5.6242 XC(G=0): -2.5647 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2757 2.00000
2 -23.7514 2.00000
3 -23.6806 2.00000
4 -23.1061 2.00000
5 -14.3349 2.00000
6 -13.1134 2.00000
7 -12.9940 2.00000
8 -11.2641 2.00000
9 -10.7180 2.00000
10 -9.9787 2.00000
11 -9.5612 2.00000
12 -9.2380 2.00000
13 -9.1424 2.00000
14 -8.9079 2.00000
15 -8.4505 2.00000
16 -8.3894 2.00000
17 -8.0268 2.00000
18 -7.4887 2.00000
19 -7.4349 2.00000
20 -7.0282 2.00000
21 -6.9339 2.00000
22 -6.4469 2.00000
23 -6.1488 2.00131
24 -6.0049 2.02157
25 -5.7841 1.97989
26 0.0042 0.00000
27 0.2734 0.00000
28 0.4705 0.00000
29 0.6721 0.00000
30 0.8068 0.00000
31 1.3148 0.00000
32 1.3947 0.00000
33 1.5076 0.00000
34 1.5699 0.00000
35 1.6842 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2761 2.00000
2 -23.7520 2.00000
3 -23.6811 2.00000
4 -23.1066 2.00000
5 -14.3351 2.00000
6 -13.1138 2.00000
7 -12.9943 2.00000
8 -11.2646 2.00000
9 -10.7183 2.00000
10 -9.9782 2.00000
11 -9.5624 2.00000
12 -9.2386 2.00000
13 -9.1433 2.00000
14 -8.9077 2.00000
15 -8.4512 2.00000
16 -8.3899 2.00000
17 -8.0271 2.00000
18 -7.4896 2.00000
19 -7.4358 2.00000
20 -7.0292 2.00000
21 -6.9349 2.00000
22 -6.4473 2.00000
23 -6.1491 2.00131
24 -6.0058 2.02128
25 -5.7872 1.98762
26 0.1785 0.00000
27 0.2833 0.00000
28 0.4393 0.00000
29 0.6592 0.00000
30 0.7913 0.00000
31 1.0115 0.00000
32 1.3685 0.00000
33 1.4356 0.00000
34 1.5598 0.00000
35 1.7564 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2761 2.00000
2 -23.7520 2.00000
3 -23.6812 2.00000
4 -23.1065 2.00000
5 -14.3337 2.00000
6 -13.1179 2.00000
7 -12.9943 2.00000
8 -11.2560 2.00000
9 -10.7146 2.00000
10 -9.9897 2.00000
11 -9.5678 2.00000
12 -9.2471 2.00000
13 -9.1420 2.00000
14 -8.9084 2.00000
15 -8.4516 2.00000
16 -8.3624 2.00000
17 -8.0394 2.00000
18 -7.4810 2.00000
19 -7.4301 2.00000
20 -7.0342 2.00000
21 -6.9305 2.00000
22 -6.4532 2.00000
23 -6.1577 2.00106
24 -6.0146 2.01861
25 -5.7795 1.96763
26 0.1031 0.00000
27 0.3469 0.00000
28 0.5226 0.00000
29 0.5822 0.00000
30 0.9451 0.00000
31 1.2245 0.00000
32 1.2781 0.00000
33 1.4102 0.00000
34 1.6025 0.00000
35 1.6900 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2761 2.00000
2 -23.7520 2.00000
3 -23.6811 2.00000
4 -23.1065 2.00000
5 -14.3351 2.00000
6 -13.1137 2.00000
7 -12.9942 2.00000
8 -11.2645 2.00000
9 -10.7185 2.00000
10 -9.9790 2.00000
11 -9.5615 2.00000
12 -9.2384 2.00000
13 -9.1438 2.00000
14 -8.9081 2.00000
15 -8.4497 2.00000
16 -8.3898 2.00000
17 -8.0281 2.00000
18 -7.4896 2.00000
19 -7.4358 2.00000
20 -7.0294 2.00000
21 -6.9326 2.00000
22 -6.4477 2.00000
23 -6.1513 2.00124
24 -6.0056 2.02136
25 -5.7859 1.98440
26 0.1647 0.00000
27 0.2632 0.00000
28 0.5085 0.00000
29 0.6189 0.00000
30 0.8177 0.00000
31 0.8768 0.00000
32 1.3741 0.00000
33 1.5215 0.00000
34 1.6866 0.00000
35 1.7351 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2760 2.00000
2 -23.7520 2.00000
3 -23.6811 2.00000
4 -23.1065 2.00000
5 -14.3337 2.00000
6 -13.1180 2.00000
7 -12.9943 2.00000
8 -11.2559 2.00000
9 -10.7141 2.00000
10 -9.9889 2.00000
11 -9.5685 2.00000
12 -9.2474 2.00000
13 -9.1425 2.00000
14 -8.9078 2.00000
15 -8.4517 2.00000
16 -8.3622 2.00000
17 -8.0393 2.00000
18 -7.4808 2.00000
19 -7.4304 2.00000
20 -7.0345 2.00000
21 -6.9310 2.00000
22 -6.4525 2.00000
23 -6.1574 2.00107
24 -6.0144 2.01868
25 -5.7819 1.97415
26 0.2806 0.00000
27 0.3560 0.00000
28 0.5629 0.00000
29 0.6183 0.00000
30 0.8633 0.00000
31 0.9460 0.00000
32 1.3183 0.00000
33 1.4131 0.00000
34 1.4852 0.00000
35 1.6043 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2760 2.00000
2 -23.7520 2.00000
3 -23.6812 2.00000
4 -23.1065 2.00000
5 -14.3338 2.00000
6 -13.1179 2.00000
7 -12.9942 2.00000
8 -11.2560 2.00000
9 -10.7143 2.00000
10 -9.9899 2.00000
11 -9.5677 2.00000
12 -9.2472 2.00000
13 -9.1431 2.00000
14 -8.9082 2.00000
15 -8.4504 2.00000
16 -8.3623 2.00000
17 -8.0402 2.00000
18 -7.4810 2.00000
19 -7.4301 2.00000
20 -7.0343 2.00000
21 -6.9285 2.00000
22 -6.4530 2.00000
23 -6.1591 2.00102
24 -6.0144 2.01867
25 -5.7806 1.97059
26 0.2306 0.00000
27 0.3876 0.00000
28 0.4811 0.00000
29 0.6142 0.00000
30 0.9465 0.00000
31 0.9873 0.00000
32 1.2456 0.00000
33 1.4079 0.00000
34 1.5869 0.00000
35 1.6527 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2760 2.00000
2 -23.7518 2.00000
3 -23.6812 2.00000
4 -23.1066 2.00000
5 -14.3351 2.00000
6 -13.1137 2.00000
7 -12.9943 2.00000
8 -11.2646 2.00000
9 -10.7180 2.00000
10 -9.9781 2.00000
11 -9.5622 2.00000
12 -9.2386 2.00000
13 -9.1444 2.00000
14 -8.9076 2.00000
15 -8.4498 2.00000
16 -8.3898 2.00000
17 -8.0279 2.00000
18 -7.4896 2.00000
19 -7.4362 2.00000
20 -7.0296 2.00000
21 -6.9329 2.00000
22 -6.4473 2.00000
23 -6.1505 2.00126
24 -6.0055 2.02136
25 -5.7883 1.99022
26 0.2184 0.00000
27 0.3059 0.00000
28 0.5461 0.00000
29 0.6766 0.00000
30 0.8159 0.00000
31 0.9628 0.00000
32 1.2479 0.00000
33 1.4122 0.00000
34 1.4734 0.00000
35 1.6424 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2756 2.00000
2 -23.7516 2.00000
3 -23.6808 2.00000
4 -23.1061 2.00000
5 -14.3336 2.00000
6 -13.1177 2.00000
7 -12.9940 2.00000
8 -11.2555 2.00000
9 -10.7137 2.00000
10 -9.9886 2.00000
11 -9.5682 2.00000
12 -9.2470 2.00000
13 -9.1433 2.00000
14 -8.9072 2.00000
15 -8.4501 2.00000
16 -8.3619 2.00000
17 -8.0396 2.00000
18 -7.4804 2.00000
19 -7.4298 2.00000
20 -7.0341 2.00000
21 -6.9286 2.00000
22 -6.4520 2.00000
23 -6.1584 2.00104
24 -6.0135 2.01892
25 -5.7825 1.97574
26 0.3326 0.00000
27 0.3886 0.00000
28 0.5698 0.00000
29 0.6050 0.00000
30 0.9614 0.00000
31 1.0452 0.00000
32 1.2375 0.00000
33 1.2847 0.00000
34 1.5252 0.00000
35 1.5806 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
13.673 -16.752 -0.046 -0.020 0.005 0.057 0.026 -0.007
-16.752 20.555 0.058 0.026 -0.007 -0.073 -0.033 0.008
-0.046 0.058 -10.246 0.014 -0.040 12.656 -0.018 0.054
-0.020 0.026 0.014 -10.245 0.062 -0.018 12.654 -0.083
0.005 -0.007 -0.040 0.062 -10.332 0.054 -0.083 12.770
0.057 -0.073 12.656 -0.018 0.054 -15.552 0.025 -0.072
0.026 -0.033 -0.018 12.654 -0.083 0.025 -15.549 0.112
-0.007 0.008 0.054 -0.083 12.770 -0.072 0.112 -15.705
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.163 0.070 -0.018 0.066 0.028 -0.007
0.574 0.141 0.148 0.066 -0.018 0.030 0.013 -0.004
0.163 0.148 2.281 -0.032 0.083 0.288 -0.020 0.055
0.070 0.066 -0.032 2.291 -0.117 -0.020 0.289 -0.084
-0.018 -0.018 0.083 -0.117 2.451 0.055 -0.085 0.405
0.066 0.030 0.288 -0.020 0.055 0.041 -0.006 0.016
0.028 0.013 -0.020 0.289 -0.085 -0.006 0.042 -0.024
-0.007 -0.004 0.055 -0.084 0.405 0.016 -0.024 0.075
------------------------ 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 32.83775 1299.02760 -180.89588 -61.00215 -88.70096 -744.41679
Hartree 770.23246 1721.24739 628.66574 -50.66846 -58.57476 -488.63895
E(xc) -204.77876 -204.05102 -205.04287 -0.13361 -0.20558 -0.66436
Local -1382.84006 -3577.14083 -1036.76940 111.66031 143.49260 1210.73616
n-local 12.72681 14.36372 16.32216 1.42843 0.56330 -0.11258
augment 7.91326 6.92241 7.78069 -0.20187 0.04795 0.75874
Kinetic 753.52891 734.27553 757.75426 -3.82094 3.58668 24.05437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8465799 2.1778489 -4.6522396 -2.7382945 0.2092270 1.7165821
in kB -4.5607258 3.4893001 -7.4537128 -4.3872333 0.3352187 2.7502689
external PRESSURE = -2.8417128 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
-----------------------------------------------------------------------------------------------
-.418E+02 0.201E+03 0.668E+02 0.439E+02 -.219E+03 -.751E+02 -.225E+01 0.185E+02 0.838E+01 -.111E-02 -.824E-03 0.710E-03
-.113E+03 -.353E+02 0.162E+03 0.112E+03 0.355E+02 -.178E+03 0.184E+01 -.410E+00 0.159E+02 -.835E-03 0.495E-03 0.120E-02
0.703E+02 0.689E+02 -.197E+03 -.654E+02 -.750E+02 0.217E+03 -.495E+01 0.624E+01 -.198E+02 -.906E-03 0.164E-03 0.170E-02
0.953E+02 -.136E+03 -.272E+01 -.104E+03 0.142E+03 -.457E+01 0.929E+01 -.603E+01 0.740E+01 -.801E-03 0.402E-03 0.137E-02
0.116E+03 0.145E+03 -.112E+02 -.119E+03 -.147E+03 0.111E+02 0.294E+01 0.182E+01 0.115E+00 -.228E-03 0.111E-02 0.132E-02
-.175E+03 0.781E+02 0.440E+02 0.178E+03 -.772E+02 -.440E+02 -.294E+01 -.854E+00 -.741E-01 -.490E-03 -.180E-02 0.865E-03
0.108E+03 -.860E+02 -.138E+03 -.110E+03 0.870E+02 0.141E+03 0.197E+01 -.100E+01 -.293E+01 -.740E-03 -.192E-02 0.158E-02
-.694E+02 -.167E+03 0.619E+02 0.764E+02 0.166E+03 -.635E+02 -.716E+01 0.284E+00 0.201E+01 -.367E-03 0.171E-02 0.363E-03
0.110E+02 0.425E+02 -.279E+02 -.111E+02 -.452E+02 0.297E+02 0.896E-01 0.263E+01 -.186E+01 -.113E-03 0.108E-03 0.767E-04
0.463E+02 0.151E+02 0.276E+02 -.488E+02 -.150E+02 -.297E+02 0.245E+01 -.143E+00 0.201E+01 0.216E-04 0.297E-04 0.203E-03
-.319E+02 0.217E+02 0.414E+02 0.333E+02 -.230E+02 -.442E+02 -.132E+01 0.103E+01 0.277E+01 -.166E-04 -.116E-03 -.168E-04
-.471E+02 0.603E+01 -.294E+02 0.493E+02 -.589E+01 0.319E+02 -.201E+01 -.292E+00 -.245E+01 0.230E-04 -.501E-04 0.186E-03
0.513E+02 -.145E+02 -.116E+02 -.543E+02 0.150E+02 0.114E+02 0.310E+01 -.507E+00 0.112E+00 0.135E-03 -.807E-04 0.167E-03
-.583E+01 -.229E+02 -.491E+02 0.704E+01 0.240E+02 0.517E+02 -.118E+01 -.114E+01 -.270E+01 -.201E-03 -.125E-03 -.458E-04
0.371E+01 -.390E+02 0.268E+02 -.219E+01 0.421E+02 -.298E+02 -.203E+01 -.268E+01 0.325E+01 -.162E-03 0.226E-04 0.135E-03
-.823E+01 -.290E+02 0.458E+02 0.792E+01 0.302E+02 -.483E+02 -.301E+00 -.110E+01 0.285E+01 -.166E-03 0.150E-03 0.446E-05
-.391E+02 -.335E+02 -.187E+02 0.411E+02 0.350E+02 0.205E+02 -.209E+01 -.154E+01 -.176E+01 -.130E-03 0.612E-04 0.115E-03
0.313E+02 -.320E+02 -.111E+01 -.337E+02 0.306E+02 0.383E+01 0.257E+01 0.243E+01 -.332E+01 -.119E-03 0.225E-03 0.208E-04
-----------------------------------------------------------------------------------------------
0.199E+01 -.172E+02 -.982E+01 0.000E+00 0.924E-13 -.111E-13 -.198E+01 0.172E+02 0.982E+01 -.620E-02 -.442E-03 0.995E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69509 2.23566 4.89030 -0.113871 -0.169378 0.044830
5.43533 4.69692 4.08700 0.423287 -0.256725 -0.263666
3.25757 3.53832 6.79231 -0.008776 0.074096 0.086207
3.65130 5.86167 5.46842 0.156748 -0.263741 0.112228
3.31039 2.24549 5.77991 -0.008292 -0.062262 -0.043891
5.94237 3.19833 4.44149 0.141764 -0.009729 -0.004164
2.95381 5.15638 6.79062 0.169310 0.073299 -0.217150
4.98801 6.20806 4.48032 -0.126243 -0.404358 0.459852
3.27149 1.02978 6.62842 0.037649 -0.059625 -0.025174
2.16102 2.31265 4.84160 -0.071566 -0.037366 -0.058880
6.55076 2.69589 3.18960 0.059256 -0.286541 0.030907
6.88624 3.31810 5.57616 0.222107 -0.153615 0.106749
1.48018 5.40009 6.72639 0.127630 -0.017591 -0.085348
3.51662 5.70150 8.06040 0.037202 0.011938 -0.128218
3.67577 7.90243 4.29735 -0.506581 0.477051 0.184003
5.05492 6.79630 3.09370 -0.608655 0.108739 0.398395
5.97521 6.94079 5.33003 -0.109622 -0.036044 0.006990
3.29477 7.48682 4.83655 0.178652 1.011853 -0.603670
-----------------------------------------------------------------------------------
total drift: 0.011026 0.007339 0.001929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3197043550 eV
energy without entropy= -90.3373236324 energy(sigma->0) = -90.32557745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.216
2 1.236 2.997 0.005 4.238
3 1.238 2.970 0.005 4.214
4 1.235 2.966 0.004 4.206
5 0.673 0.960 0.306 1.939
6 0.674 0.974 0.321 1.969
7 0.670 0.947 0.301 1.918
8 0.667 0.925 0.297 1.889
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.160
16 0.149 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.556
User time (sec): 160.213
System time (sec): 1.344
Elapsed time (sec): 161.867
Maximum memory used (kb): 891204.
Average memory used (kb): N/A
Minor page faults: 175502
Major page faults: 0
Voluntary context switches: 5193