iterations/neb0_image07_iter258_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 08:32:47
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 0.477 0.217 0.500- 5 1.64 6 1.64
2 0.586 0.454 0.429- 6 1.64 8 1.64
3 0.313 0.353 0.668- 7 1.64 5 1.65
4 0.350 0.562 0.502- 7 1.65 8 1.65
5 0.336 0.212 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.454- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.291 0.514 0.648- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.496 0.592 0.431- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.342 0.103 0.684- 5 1.48
10 0.226 0.193 0.485- 5 1.49
11 0.661 0.234 0.327- 6 1.49
12 0.716 0.284 0.562- 6 1.49
13 0.146 0.544 0.647- 7 1.49
14 0.364 0.582 0.758- 7 1.49
15 0.338 0.927 0.501- 18 0.75
16 0.471 0.636 0.292- 8 1.48
17 0.569 0.694 0.510- 8 1.49
18 0.311 0.877 0.549- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.477181370 0.216586590 0.500471850
0.586035530 0.454233950 0.428798940
0.313292810 0.352511470 0.667514250
0.350235250 0.561955940 0.501734400
0.336147050 0.212114890 0.584140430
0.614158970 0.295051800 0.454499390
0.291115190 0.513547900 0.647538220
0.496017110 0.591605260 0.431265460
0.342351100 0.103228260 0.684030860
0.226465000 0.192724900 0.485459880
0.661433490 0.234452630 0.327306360
0.716431060 0.283616820 0.562184250
0.145581720 0.544175130 0.646704230
0.364398050 0.581915830 0.758121140
0.338377390 0.927438750 0.500594660
0.470575570 0.635654640 0.291819230
0.569370720 0.694422440 0.509967210
0.310918440 0.877280620 0.548906960
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)
0.47718137 0.21658659 0.50047185
0.58603553 0.45423395 0.42879894
0.31329281 0.35251147 0.66751425
0.35023525 0.56195594 0.50173440
0.33614705 0.21211489 0.58414043
0.61415897 0.29505180 0.45449939
0.29111519 0.51354790 0.64753822
0.49601711 0.59160526 0.43126546
0.34235110 0.10322826 0.68403086
0.22646500 0.19272490 0.48545988
0.66143349 0.23445263 0.32730636
0.71643106 0.28361682 0.56218425
0.14558172 0.54417513 0.64670423
0.36439805 0.58191583 0.75812114
0.33837739 0.92743875 0.50059466
0.47057557 0.63565464 0.29181923
0.56937072 0.69442244 0.50996721
0.31091844 0.87728062 0.54890696
position of ions in cartesian coordinates (Angst):
4.77181370 2.16586590 5.00471850
5.86035530 4.54233950 4.28798940
3.13292810 3.52511470 6.67514250
3.50235250 5.61955940 5.01734400
3.36147050 2.12114890 5.84140430
6.14158970 2.95051800 4.54499390
2.91115190 5.13547900 6.47538220
4.96017110 5.91605260 4.31265460
3.42351100 1.03228260 6.84030860
2.26465000 1.92724900 4.85459880
6.61433490 2.34452630 3.27306360
7.16431060 2.83616820 5.62184250
1.45581720 5.44175130 6.46704230
3.64398050 5.81915830 7.58121140
3.38377390 9.27438750 5.00594660
4.70575570 6.35654640 2.91819230
5.69370720 6.94422440 5.09967210
3.10918440 8.77280620 5.48906960
--------------------------------------------------------------------------------------------------------
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 4058 (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) : 0.3718867E+03 (-0.1432545E+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 = 1095.66100107
-Hartree energ DENC = -2886.33960335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15974442
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00462125
eigenvalues EBANDS = -270.32387757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.88670382 eV
energy without entropy = 371.88208257 energy(sigma->0) = 371.88516341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3680931E+03 (-0.3564065E+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 = 1095.66100107
-Hartree energ DENC = -2886.33960335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15974442
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00898347
eigenvalues EBANDS = -638.42130408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.79363953 eV
energy without entropy = 3.78465606 energy(sigma->0) = 3.79064504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004878E+03 (-0.1001612E+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 = 1095.66100107
-Hartree energ DENC = -2886.33960335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15974442
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01457898
eigenvalues EBANDS = -738.91471484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69417572 eV
energy without entropy = -96.70875470 energy(sigma->0) = -96.69903538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4508652E+01 (-0.4497486E+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 = 1095.66100107
-Hartree energ DENC = -2886.33960335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15974442
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01737306
eigenvalues EBANDS = -743.42616060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20282740 eV
energy without entropy = -101.22020046 energy(sigma->0) = -101.20861842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8849723E-01 (-0.8844721E-01)
number of electron 50.0000003 magnetization
augmentation part 2.7017019 magnetization
Broyden mixing:
rms(total) = 0.22745E+01 rms(broyden)= 0.22736E+01
rms(prec ) = 0.27770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -2886.33960335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15974442
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01709460
eigenvalues EBANDS = -743.51437937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29132463 eV
energy without entropy = -101.30841923 energy(sigma->0) = -101.29702283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8669726E+01 (-0.3092403E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1332216 magnetization
Broyden mixing:
rms(total) = 0.11888E+01 rms(broyden)= 0.11885E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
1.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -2988.37906989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98927390
PAW double counting = 3162.49992225 -3100.89559319
entropy T*S EENTRO = 0.01824028
eigenvalues EBANDS = -638.15052461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62159898 eV
energy without entropy = -92.63983926 energy(sigma->0) = -92.62767907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8579533E+00 (-0.1730040E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0468847 magnetization
Broyden mixing:
rms(total) = 0.48069E+00 rms(broyden)= 0.48063E+00
rms(prec ) = 0.58429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
1.1147 1.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3015.03410668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16988740
PAW double counting = 4884.62081393 -4823.14589524
entropy T*S EENTRO = 0.01642003
eigenvalues EBANDS = -612.68691735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76364564 eV
energy without entropy = -91.78006567 energy(sigma->0) = -91.76911898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3761708E+00 (-0.5388719E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0661875 magnetization
Broyden mixing:
rms(total) = 0.16212E+00 rms(broyden)= 0.16211E+00
rms(prec ) = 0.22129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1945 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3030.67875261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46781930
PAW double counting = 5662.25116655 -5600.78865132
entropy T*S EENTRO = 0.01453302
eigenvalues EBANDS = -597.94974204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38747484 eV
energy without entropy = -91.40200786 energy(sigma->0) = -91.39231918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8234401E-01 (-0.1299494E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0679996 magnetization
Broyden mixing:
rms(total) = 0.42098E-01 rms(broyden)= 0.42077E-01
rms(prec ) = 0.85285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
2.4443 1.0963 1.0963 1.6851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3046.43560240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46677407
PAW double counting = 5964.15374971 -5902.74565852
entropy T*S EENTRO = 0.01412648
eigenvalues EBANDS = -583.05467243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30513083 eV
energy without entropy = -91.31925731 energy(sigma->0) = -91.30983965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.9086748E-02 (-0.4292694E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0576958 magnetization
Broyden mixing:
rms(total) = 0.29646E-01 rms(broyden)= 0.29635E-01
rms(prec ) = 0.52892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
2.5014 2.5014 0.9600 1.1681 1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3056.31445533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85173328
PAW double counting = 5977.49677301 -5916.10228685
entropy T*S EENTRO = 0.01450741
eigenvalues EBANDS = -573.53846786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29604408 eV
energy without entropy = -91.31055148 energy(sigma->0) = -91.30087988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4633917E-02 (-0.1352842E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0653386 magnetization
Broyden mixing:
rms(total) = 0.15418E-01 rms(broyden)= 0.15409E-01
rms(prec ) = 0.30452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.7829 1.9165 1.9165 0.9585 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3057.70841581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75975383
PAW double counting = 5893.70982171 -5832.26695719
entropy T*S EENTRO = 0.01463659
eigenvalues EBANDS = -572.10566939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30067800 eV
energy without entropy = -91.31531458 energy(sigma->0) = -91.30555686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2892985E-02 (-0.2849453E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0642454 magnetization
Broyden mixing:
rms(total) = 0.90596E-02 rms(broyden)= 0.90588E-02
rms(prec ) = 0.18171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
3.7284 2.5219 2.1060 1.1527 1.1527 0.9521 1.0201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3060.74921690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87119460
PAW double counting = 5919.38859386 -5857.94780521
entropy T*S EENTRO = 0.01450182
eigenvalues EBANDS = -569.17699142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30357098 eV
energy without entropy = -91.31807280 energy(sigma->0) = -91.30840492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3725407E-02 (-0.1581712E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0626936 magnetization
Broyden mixing:
rms(total) = 0.50663E-02 rms(broyden)= 0.50639E-02
rms(prec ) = 0.93955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7480
3.7678 2.3107 2.3107 0.9430 1.1580 1.1580 1.1678 1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3062.44446722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88215787
PAW double counting = 5914.22943690 -5852.78566185
entropy T*S EENTRO = 0.01451796
eigenvalues EBANDS = -567.49943230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30729639 eV
energy without entropy = -91.32181435 energy(sigma->0) = -91.31213571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3457678E-02 (-0.1010489E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0641666 magnetization
Broyden mixing:
rms(total) = 0.49400E-02 rms(broyden)= 0.49377E-02
rms(prec ) = 0.74292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
5.3206 2.5614 2.3886 1.4906 1.1089 1.1089 0.9185 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3062.73275093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87425390
PAW double counting = 5916.21709612 -5854.77323525
entropy T*S EENTRO = 0.01476701
eigenvalues EBANDS = -567.20703719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31075407 eV
energy without entropy = -91.32552107 energy(sigma->0) = -91.31567640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1385212E-02 (-0.4107419E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0628072 magnetization
Broyden mixing:
rms(total) = 0.35216E-02 rms(broyden)= 0.35202E-02
rms(prec ) = 0.50766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
5.8379 2.7370 2.1619 1.9931 1.1355 1.1355 0.9413 0.9413 0.8721 0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3063.13058717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88534732
PAW double counting = 5921.87984430 -5860.43999747
entropy T*S EENTRO = 0.01473142
eigenvalues EBANDS = -566.81762994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31213928 eV
energy without entropy = -91.32687070 energy(sigma->0) = -91.31704975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7961625E-03 (-0.1689554E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0627918 magnetization
Broyden mixing:
rms(total) = 0.12410E-02 rms(broyden)= 0.12392E-02
rms(prec ) = 0.23697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9934
6.7851 3.1839 2.5382 1.9306 1.1740 1.1740 1.2669 0.9465 0.9716 0.9784
0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3063.07697409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87795024
PAW double counting = 5919.16088699 -5857.71973433
entropy T*S EENTRO = 0.01465732
eigenvalues EBANDS = -566.86587384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31293544 eV
energy without entropy = -91.32759276 energy(sigma->0) = -91.31782121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.9174198E-03 (-0.1439666E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0629539 magnetization
Broyden mixing:
rms(total) = 0.16722E-02 rms(broyden)= 0.16715E-02
rms(prec ) = 0.21941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9848
7.0928 3.4087 2.5718 2.1145 1.6075 0.9734 0.9734 1.1461 1.1461 0.9426
0.9426 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3063.05437907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87613283
PAW double counting = 5918.72898822 -5857.28696394
entropy T*S EENTRO = 0.01460571
eigenvalues EBANDS = -566.88838889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31385286 eV
energy without entropy = -91.32845857 energy(sigma->0) = -91.31872143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2196289E-03 (-0.2169757E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0628949 magnetization
Broyden mixing:
rms(total) = 0.86434E-03 rms(broyden)= 0.86424E-03
rms(prec ) = 0.11135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
7.1433 3.6719 2.5120 2.5120 1.6926 1.0569 1.0569 1.1301 1.1301 1.0850
1.0850 0.9285 0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3063.02924210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87447257
PAW double counting = 5917.55126676 -5856.10898107
entropy T*S EENTRO = 0.01464582
eigenvalues EBANDS = -566.91238673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31407249 eV
energy without entropy = -91.32871831 energy(sigma->0) = -91.31895443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1232141E-03 (-0.3484504E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0628975 magnetization
Broyden mixing:
rms(total) = 0.57544E-03 rms(broyden)= 0.57463E-03
rms(prec ) = 0.74315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9906
7.4336 4.2345 2.5433 2.5433 1.8620 1.0774 1.0774 1.1417 1.1417 1.1486
0.9437 0.9437 0.8885 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3063.00390684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87321922
PAW double counting = 5917.05715828 -5855.61460173
entropy T*S EENTRO = 0.01466963
eigenvalues EBANDS = -566.93688652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31419570 eV
energy without entropy = -91.32886533 energy(sigma->0) = -91.31908558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3045635E-04 (-0.2942148E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0628547 magnetization
Broyden mixing:
rms(total) = 0.26528E-03 rms(broyden)= 0.26522E-03
rms(prec ) = 0.36211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9879
7.6791 4.5508 2.7384 2.4721 1.9703 1.0703 1.0703 1.1544 1.1544 1.1896
0.9493 0.9493 1.0453 0.9640 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3063.01180780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87402380
PAW double counting = 5917.45893141 -5856.01657758
entropy T*S EENTRO = 0.01465474
eigenvalues EBANDS = -566.92960299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31422616 eV
energy without entropy = -91.32888090 energy(sigma->0) = -91.31911107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2119937E-04 (-0.3052624E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0628231 magnetization
Broyden mixing:
rms(total) = 0.10071E-03 rms(broyden)= 0.10048E-03
rms(prec ) = 0.15263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0110
7.8867 4.7801 2.6987 2.6987 1.9502 1.9502 1.0837 1.0837 1.1351 1.1351
0.9846 0.9846 0.9033 0.9033 0.9988 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3063.01772211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87453512
PAW double counting = 5917.62255939 -5856.18036629
entropy T*S EENTRO = 0.01465136
eigenvalues EBANDS = -566.92405710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31424736 eV
energy without entropy = -91.32889872 energy(sigma->0) = -91.31913115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1185737E-04 (-0.1216223E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0628273 magnetization
Broyden mixing:
rms(total) = 0.63681E-04 rms(broyden)= 0.63646E-04
rms(prec ) = 0.87440E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
8.0010 4.9496 3.0457 2.4479 2.4479 1.8615 1.0791 1.0791 1.1620 1.1620
0.9990 0.9990 1.0879 1.0879 0.9333 0.9009 0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3063.01716185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87449579
PAW double counting = 5917.63527854 -5856.19319865
entropy T*S EENTRO = 0.01465077
eigenvalues EBANDS = -566.92447610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31425922 eV
energy without entropy = -91.32890999 energy(sigma->0) = -91.31914281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1902650E-05 (-0.2861579E-07)
number of electron 50.0000001 magnetization
augmentation part 2.0628273 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.66100107
-Hartree energ DENC = -3063.01751666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87451884
PAW double counting = 5917.63177040 -5856.18970080
entropy T*S EENTRO = 0.01464982
eigenvalues EBANDS = -566.92413500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31426112 eV
energy without entropy = -91.32891094 energy(sigma->0) = -91.31914439
--------------------------------------------------------------------------------------------------------
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 -79.7019 2 -79.7146 3 -79.6917 4 -79.7321 5 -93.1205
6 -93.1438 7 -93.1305 8 -93.1595 9 -39.6773 10 -39.6680
11 -39.6534 12 -39.6192 13 -39.6871 14 -39.7002 15 -40.5779
16 -39.7229 17 -39.6892 18 -40.5672
E-fermi : -5.7005 XC(G=0): -2.5821 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3342 2.00000
2 -23.7993 2.00000
3 -23.7873 2.00000
4 -23.2395 2.00000
5 -14.2899 2.00000
6 -13.1022 2.00000
7 -13.0196 2.00000
8 -11.0713 2.00000
9 -10.3315 2.00000
10 -9.6196 2.00000
11 -9.3598 2.00000
12 -9.2911 2.00000
13 -9.1851 2.00000
14 -9.0297 2.00000
15 -8.7188 2.00000
16 -8.6432 2.00000
17 -8.1513 2.00000
18 -7.5761 2.00000
19 -7.5371 2.00000
20 -7.2367 2.00000
21 -7.0526 2.00000
22 -6.8418 2.00000
23 -6.2278 2.00123
24 -6.1418 2.00776
25 -5.8612 1.98207
26 0.1715 0.00000
27 0.3652 0.00000
28 0.5398 0.00000
29 0.6104 0.00000
30 0.7800 0.00000
31 1.2021 0.00000
32 1.3692 0.00000
33 1.5072 0.00000
34 1.5698 0.00000
35 1.8217 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3347 2.00000
2 -23.7997 2.00000
3 -23.7878 2.00000
4 -23.2400 2.00000
5 -14.2901 2.00000
6 -13.1025 2.00000
7 -13.0202 2.00000
8 -11.0718 2.00000
9 -10.3300 2.00000
10 -9.6210 2.00000
11 -9.3601 2.00000
12 -9.2915 2.00000
13 -9.1875 2.00000
14 -9.0299 2.00000
15 -8.7179 2.00000
16 -8.6444 2.00000
17 -8.1514 2.00000
18 -7.5773 2.00000
19 -7.5384 2.00000
20 -7.2372 2.00000
21 -7.0535 2.00000
22 -6.8427 2.00000
23 -6.2281 2.00122
24 -6.1401 2.00801
25 -5.8669 1.99566
26 0.3101 0.00000
27 0.3355 0.00000
28 0.5198 0.00000
29 0.7491 0.00000
30 0.7957 0.00000
31 0.9279 0.00000
32 1.3247 0.00000
33 1.4647 0.00000
34 1.5397 0.00000
35 1.7792 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3347 2.00000
2 -23.7997 2.00000
3 -23.7877 2.00000
4 -23.2400 2.00000
5 -14.2895 2.00000
6 -13.1039 2.00000
7 -13.0211 2.00000
8 -11.0706 2.00000
9 -10.2612 2.00000
10 -9.7186 2.00000
11 -9.4896 2.00000
12 -9.2757 2.00000
13 -9.1750 2.00000
14 -8.8723 2.00000
15 -8.7182 2.00000
16 -8.6459 2.00000
17 -8.1640 2.00000
18 -7.5765 2.00000
19 -7.5378 2.00000
20 -7.2327 2.00000
21 -7.0576 2.00000
22 -6.8599 2.00000
23 -6.2271 2.00125
24 -6.1415 2.00779
25 -5.8621 1.98410
26 0.2538 0.00000
27 0.3308 0.00000
28 0.5086 0.00000
29 0.6252 0.00000
30 0.9648 0.00000
31 0.9938 0.00000
32 1.3751 0.00000
33 1.5936 0.00000
34 1.6683 0.00000
35 1.8128 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3346 2.00000
2 -23.7998 2.00000
3 -23.7878 2.00000
4 -23.2399 2.00000
5 -14.2901 2.00000
6 -13.1025 2.00000
7 -13.0199 2.00000
8 -11.0718 2.00000
9 -10.3314 2.00000
10 -9.6202 2.00000
11 -9.3604 2.00000
12 -9.2917 2.00000
13 -9.1854 2.00000
14 -9.0307 2.00000
15 -8.7196 2.00000
16 -8.6431 2.00000
17 -8.1521 2.00000
18 -7.5765 2.00000
19 -7.5379 2.00000
20 -7.2370 2.00000
21 -7.0521 2.00000
22 -6.8427 2.00000
23 -6.2302 2.00116
24 -6.1417 2.00777
25 -5.8631 1.98667
26 0.2430 0.00000
27 0.4959 0.00000
28 0.5141 0.00000
29 0.7138 0.00000
30 0.7303 0.00000
31 0.7978 0.00000
32 1.3402 0.00000
33 1.4824 0.00000
34 1.6920 0.00000
35 1.8012 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3345 2.00000
2 -23.7998 2.00000
3 -23.7878 2.00000
4 -23.2400 2.00000
5 -14.2895 2.00000
6 -13.1038 2.00000
7 -13.0212 2.00000
8 -11.0706 2.00000
9 -10.2593 2.00000
10 -9.7187 2.00000
11 -9.4901 2.00000
12 -9.2765 2.00000
13 -9.1766 2.00000
14 -8.8714 2.00000
15 -8.7169 2.00000
16 -8.6465 2.00000
17 -8.1636 2.00000
18 -7.5767 2.00000
19 -7.5381 2.00000
20 -7.2325 2.00000
21 -7.0581 2.00000
22 -6.8600 2.00000
23 -6.2267 2.00126
24 -6.1393 2.00813
25 -5.8668 1.99543
26 0.3508 0.00000
27 0.3812 0.00000
28 0.5254 0.00000
29 0.6131 0.00000
30 0.9468 0.00000
31 1.0371 0.00000
32 1.3755 0.00000
33 1.4237 0.00000
34 1.5363 0.00000
35 1.6754 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3346 2.00000
2 -23.7998 2.00000
3 -23.7877 2.00000
4 -23.2399 2.00000
5 -14.2895 2.00000
6 -13.1038 2.00000
7 -13.0211 2.00000
8 -11.0706 2.00000
9 -10.2609 2.00000
10 -9.7186 2.00000
11 -9.4898 2.00000
12 -9.2758 2.00000
13 -9.1752 2.00000
14 -8.8721 2.00000
15 -8.7184 2.00000
16 -8.6453 2.00000
17 -8.1644 2.00000
18 -7.5763 2.00000
19 -7.5376 2.00000
20 -7.2323 2.00000
21 -7.0568 2.00000
22 -6.8600 2.00000
23 -6.2287 2.00120
24 -6.1406 2.00793
25 -5.8631 1.98676
26 0.2581 0.00000
27 0.3593 0.00000
28 0.5756 0.00000
29 0.7009 0.00000
30 0.9380 0.00000
31 1.0701 0.00000
32 1.2881 0.00000
33 1.4818 0.00000
34 1.4939 0.00000
35 1.7386 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3346 2.00000
2 -23.7997 2.00000
3 -23.7878 2.00000
4 -23.2398 2.00000
5 -14.2901 2.00000
6 -13.1025 2.00000
7 -13.0201 2.00000
8 -11.0718 2.00000
9 -10.3297 2.00000
10 -9.6210 2.00000
11 -9.3601 2.00000
12 -9.2916 2.00000
13 -9.1872 2.00000
14 -9.0304 2.00000
15 -8.7179 2.00000
16 -8.6438 2.00000
17 -8.1519 2.00000
18 -7.5773 2.00000
19 -7.5381 2.00000
20 -7.2367 2.00000
21 -7.0526 2.00000
22 -6.8426 2.00000
23 -6.2299 2.00117
24 -6.1391 2.00815
25 -5.8681 1.99845
26 0.2894 0.00000
27 0.4150 0.00000
28 0.5339 0.00000
29 0.7793 0.00000
30 0.8976 0.00000
31 0.9566 0.00000
32 1.1380 0.00000
33 1.4375 0.00000
34 1.6342 0.00000
35 1.6983 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3342 2.00000
2 -23.7993 2.00000
3 -23.7874 2.00000
4 -23.2396 2.00000
5 -14.2893 2.00000
6 -13.1036 2.00000
7 -13.0210 2.00000
8 -11.0702 2.00000
9 -10.2589 2.00000
10 -9.7183 2.00000
11 -9.4900 2.00000
12 -9.2761 2.00000
13 -9.1765 2.00000
14 -8.8711 2.00000
15 -8.7166 2.00000
16 -8.6456 2.00000
17 -8.1637 2.00000
18 -7.5764 2.00000
19 -7.5372 2.00000
20 -7.2312 2.00000
21 -7.0568 2.00000
22 -6.8591 2.00000
23 -6.2279 2.00123
24 -6.1377 2.00836
25 -5.8676 1.99721
26 0.3078 0.00000
27 0.4115 0.00000
28 0.5465 0.00000
29 0.6463 0.00000
30 1.0727 0.00000
31 1.2052 0.00000
32 1.3421 0.00000
33 1.4568 0.00000
34 1.5336 0.00000
35 1.6913 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
13.684 -16.767 -0.035 -0.019 0.002 0.044 0.023 -0.003
-16.767 20.574 0.044 0.024 -0.003 -0.056 -0.030 0.004
-0.035 0.044 -10.247 0.013 -0.038 12.657 -0.017 0.051
-0.019 0.024 0.013 -10.251 0.062 -0.017 12.663 -0.083
0.002 -0.003 -0.038 0.062 -10.353 0.051 -0.083 12.800
0.044 -0.056 12.657 -0.017 0.051 -15.554 0.023 -0.069
0.023 -0.030 -0.017 12.663 -0.083 0.023 -15.561 0.112
-0.003 0.004 0.051 -0.083 12.800 -0.069 0.112 -15.745
total augmentation occupancy for first ion, spin component: 1
3.018 0.578 0.123 0.063 -0.010 0.050 0.026 -0.004
0.578 0.140 0.114 0.059 -0.007 0.023 0.012 -0.002
0.123 0.114 2.257 -0.028 0.075 0.274 -0.018 0.052
0.063 0.059 -0.028 2.290 -0.120 -0.018 0.284 -0.085
-0.010 -0.007 0.075 -0.120 2.481 0.052 -0.085 0.422
0.050 0.023 0.274 -0.018 0.052 0.037 -0.005 0.015
0.026 0.012 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.004 -0.002 0.052 -0.085 0.422 0.015 -0.024 0.080
------------------------ 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 290.43342 1223.38845 -418.16295 -98.70854 -150.17897 -677.16301
Hartree 954.55384 1676.73390 431.72734 -69.67437 -93.98353 -440.76651
E(xc) -204.56310 -204.05369 -204.92920 -0.02236 -0.17744 -0.59673
Local -1821.22863 -3458.93958 -604.39197 167.60301 236.26043 1094.88694
n-local 14.73864 14.25822 15.48303 -0.10082 0.30333 0.92739
augment 7.52940 6.99501 7.99272 0.05450 0.19366 0.69848
Kinetic 748.12695 731.93558 761.85591 0.71937 7.53562 21.63405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8764216 -2.1490461 -2.8920583 -0.1292092 -0.0468908 -0.3793775
in kB -4.6085374 -3.4431530 -4.6335903 -0.2070160 -0.0751274 -0.6078300
external PRESSURE = -4.2284269 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
-----------------------------------------------------------------------------------------------
-.427E+02 0.181E+03 0.532E+02 0.437E+02 -.195E+03 -.608E+02 -.819E+00 0.143E+02 0.756E+01 0.389E-04 -.159E-03 -.751E-04
-.173E+03 -.591E+02 0.978E+02 0.185E+03 0.637E+02 -.103E+03 -.121E+02 -.443E+01 0.553E+01 0.966E-04 0.440E-04 -.133E-03
0.942E+02 0.484E+02 -.194E+03 -.940E+02 -.533E+02 0.214E+03 -.245E+00 0.470E+01 -.201E+02 -.182E-03 0.883E-05 0.139E-03
0.128E+03 -.134E+03 0.786E+02 -.145E+03 0.137E+03 -.933E+02 0.169E+02 -.350E+01 0.146E+02 0.110E-03 0.164E-03 0.396E-04
0.106E+03 0.143E+03 -.254E+02 -.108E+03 -.146E+03 0.257E+02 0.226E+01 0.278E+01 -.132E+00 0.188E-05 -.263E-04 0.407E-04
-.166E+03 0.848E+02 0.408E+02 0.169E+03 -.861E+02 -.411E+02 -.332E+01 0.131E+01 0.338E+00 -.549E-04 0.594E-04 -.304E-04
0.103E+03 -.105E+03 -.127E+03 -.104E+03 0.106E+03 0.129E+03 0.106E+01 -.163E+01 -.177E+01 -.112E-04 -.142E-04 0.143E-03
-.598E+02 -.156E+03 0.845E+02 0.605E+02 0.159E+03 -.853E+02 -.588E+00 -.319E+01 0.770E+00 0.733E-04 -.728E-05 -.467E-04
0.693E+01 0.386E+02 -.354E+02 -.679E+01 -.410E+02 0.376E+02 -.140E+00 0.240E+01 -.219E+01 -.910E-05 -.202E-04 0.648E-06
0.433E+02 0.199E+02 0.276E+02 -.457E+02 -.203E+02 -.297E+02 0.233E+01 0.415E+00 0.211E+01 0.127E-04 -.526E-05 0.178E-04
-.277E+02 0.244E+02 0.418E+02 0.287E+02 -.257E+02 -.445E+02 -.102E+01 0.130E+01 0.274E+01 -.825E-05 0.205E-05 -.622E-05
-.444E+02 0.117E+02 -.278E+02 0.465E+02 -.120E+02 0.301E+02 -.218E+01 0.235E+00 -.228E+01 -.991E-05 0.999E-05 -.679E-05
0.501E+02 -.174E+02 -.115E+02 -.532E+02 0.181E+02 0.115E+02 0.313E+01 -.651E+00 0.335E-01 0.213E-04 -.782E-05 0.312E-04
-.102E+02 -.282E+02 -.466E+02 0.117E+02 0.297E+02 0.489E+02 -.155E+01 -.143E+01 -.234E+01 -.115E-04 0.139E-04 0.206E-04
0.187E+00 -.688E+01 0.173E+02 0.171E+01 0.102E+02 -.207E+02 -.187E+01 -.338E+01 0.329E+01 0.691E-05 -.287E-04 0.364E-04
0.202E+01 -.250E+02 0.490E+02 -.259E+01 0.260E+02 -.521E+02 0.553E+00 -.952E+00 0.302E+01 0.138E-04 0.108E-04 -.331E-05
-.302E+02 -.402E+02 -.147E+02 0.318E+02 0.424E+02 0.164E+02 -.156E+01 -.220E+01 -.168E+01 -.347E-04 0.430E-06 -.203E-04
0.164E+02 0.989E+01 -.143E+02 -.183E+02 -.134E+02 0.176E+02 0.187E+01 0.341E+01 -.328E+01 0.403E-04 0.331E-04 -.133E-04
-----------------------------------------------------------------------------------------------
-.280E+01 -.949E+01 -.627E+01 0.284E-13 0.586E-13 -.639E-13 0.278E+01 0.946E+01 0.625E+01 0.947E-04 0.775E-04 0.134E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77181 2.16587 5.00472 0.134572 0.002002 -0.060826
5.86036 4.54234 4.28799 -0.017226 0.167054 -0.043580
3.13293 3.52511 6.67514 0.000616 -0.221470 -0.022812
3.50235 5.61956 5.01734 0.016335 0.097441 -0.014256
3.36147 2.12115 5.84140 0.020978 0.157437 0.076040
6.14159 2.95052 4.54499 -0.031379 -0.066740 0.035815
2.91115 5.13548 6.47538 -0.130602 0.122676 0.044648
4.96017 5.91605 4.31265 0.087778 -0.124473 -0.028560
3.42351 1.03228 6.84031 0.001717 -0.013718 0.067133
2.26465 1.92725 4.85460 -0.034065 -0.019340 0.014924
6.61433 2.34453 3.27306 -0.020787 -0.020161 0.007962
7.16431 2.83617 5.62184 -0.015535 -0.024533 0.000802
1.45582 5.44175 6.46704 0.025136 0.015063 0.047344
3.64398 5.81916 7.58121 -0.054452 0.012218 -0.042076
3.38377 9.27439 5.00595 0.028779 -0.020502 -0.092203
4.70576 6.35655 2.91819 -0.009281 0.004652 -0.007049
5.69371 6.94422 5.09967 0.027230 -0.000591 0.000592
3.10918 8.77281 5.48907 -0.029814 -0.067015 0.016104
-----------------------------------------------------------------------------------
total drift: -0.018878 -0.022716 -0.011217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3142611185 eV
energy without entropy= -91.3289109374 energy(sigma->0) = -91.31914439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.217
2 1.233 2.983 0.004 4.220
3 1.237 2.973 0.005 4.215
4 1.239 2.967 0.006 4.212
5 0.674 0.956 0.306 1.936
6 0.670 0.954 0.310 1.934
7 0.674 0.961 0.307 1.943
8 0.673 0.956 0.305 1.935
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
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): 160.715
User time (sec): 159.863
System time (sec): 0.852
Elapsed time (sec): 160.837
Maximum memory used (kb): 890916.
Average memory used (kb): N/A
Minor page faults: 173452
Major page faults: 0
Voluntary context switches: 3390