iterations/neb0_image03_iter216_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 06:34:36
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 0.458 0.265 0.491- 5 1.63 6 1.64
2 0.532 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.351 0.699- 5 1.64 7 1.65
4 0.319 0.613 0.627- 18 0.97 7 1.65
5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.63 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.259 0.505 0.735- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.562 0.656 0.363- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.340 0.106 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.49
11 0.641 0.270 0.320- 6 1.48
12 0.683 0.376 0.538- 6 1.49
13 0.110 0.512 0.734- 7 1.49
14 0.318 0.537 0.867- 7 1.48
15 0.435 0.724 0.327- 8 1.48
16 0.663 0.683 0.256- 8 1.49
17 0.612 0.708 0.493- 8 1.49
18 0.260 0.645 0.557- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457727690 0.264964840 0.491258620
0.532057110 0.494080330 0.370217700
0.306146680 0.351064380 0.699284350
0.318677710 0.613316780 0.626904890
0.324438720 0.237507140 0.581721420
0.583140410 0.350567490 0.430290690
0.258915610 0.504555630 0.734981550
0.561805530 0.656069580 0.362929360
0.339811810 0.106085030 0.649279810
0.206356110 0.239814630 0.490563400
0.641338950 0.269767380 0.320487470
0.682968680 0.375508860 0.537798460
0.109685250 0.511871400 0.734339320
0.317742250 0.536873780 0.867369510
0.434737610 0.723966720 0.327232870
0.662630810 0.683015160 0.256045170
0.612310370 0.708144310 0.493195440
0.259594910 0.645344610 0.557157690
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)
0.45772769 0.26496484 0.49125862
0.53205711 0.49408033 0.37021770
0.30614668 0.35106438 0.69928435
0.31867771 0.61331678 0.62690489
0.32443872 0.23750714 0.58172142
0.58314041 0.35056749 0.43029069
0.25891561 0.50455563 0.73498155
0.56180553 0.65606958 0.36292936
0.33981181 0.10608503 0.64927981
0.20635611 0.23981463 0.49056340
0.64133895 0.26976738 0.32048747
0.68296868 0.37550886 0.53779846
0.10968525 0.51187140 0.73433932
0.31774225 0.53687378 0.86736951
0.43473761 0.72396672 0.32723287
0.66263081 0.68301516 0.25604517
0.61231037 0.70814431 0.49319544
0.25959491 0.64534461 0.55715769
position of ions in cartesian coordinates (Angst):
4.57727690 2.64964840 4.91258620
5.32057110 4.94080330 3.70217700
3.06146680 3.51064380 6.99284350
3.18677710 6.13316780 6.26904890
3.24438720 2.37507140 5.81721420
5.83140410 3.50567490 4.30290690
2.58915610 5.04555630 7.34981550
5.61805530 6.56069580 3.62929360
3.39811810 1.06085030 6.49279810
2.06356110 2.39814630 4.90563400
6.41338950 2.69767380 3.20487470
6.82968680 3.75508860 5.37798460
1.09685250 5.11871400 7.34339320
3.17742250 5.36873780 8.67369510
4.34737610 7.23966720 3.27232870
6.62630810 6.83015160 2.56045170
6.12310370 7.08144310 4.93195440
2.59594910 6.45344610 5.57157690
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3643888E+03 (-0.1432869E+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 = 866.44416581
-Hartree energ DENC = -2660.08749200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00373711
eigenvalues EBANDS = -274.54006372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.38879346 eV
energy without entropy = 364.38505635 energy(sigma->0) = 364.38754776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3644341E+03 (-0.3545315E+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 = 866.44416581
-Hartree energ DENC = -2660.08749200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00160695
eigenvalues EBANDS = -638.97200317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.04527615 eV
energy without entropy = -0.04688310 energy(sigma->0) = -0.04581180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9602552E+02 (-0.9571655E+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 = 866.44416581
-Hartree energ DENC = -2660.08749200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02358230
eigenvalues EBANDS = -735.01950288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07080051 eV
energy without entropy = -96.09438280 energy(sigma->0) = -96.07866127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4253788E+01 (-0.4242632E+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 = 866.44416581
-Hartree energ DENC = -2660.08749200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02771088
eigenvalues EBANDS = -739.27741924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32458829 eV
energy without entropy = -100.35229917 energy(sigma->0) = -100.33382525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8384281E-01 (-0.8380562E-01)
number of electron 50.0000013 magnetization
augmentation part 2.6748888 magnetization
Broyden mixing:
rms(total) = 0.22302E+01 rms(broyden)= 0.22292E+01
rms(prec ) = 0.27420E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2660.08749200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84362827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02743212
eigenvalues EBANDS = -739.36098330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40843110 eV
energy without entropy = -100.43586323 energy(sigma->0) = -100.41757514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8669545E+01 (-0.3107942E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1134298 magnetization
Broyden mixing:
rms(total) = 0.11746E+01 rms(broyden)= 0.11742E+01
rms(prec ) = 0.13099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2763.77232135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61610306
PAW double counting = 3115.84536251 -3054.26888933
entropy T*S EENTRO = 0.02748556
eigenvalues EBANDS = -632.26594352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73888606 eV
energy without entropy = -91.76637162 energy(sigma->0) = -91.74804791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8521012E+00 (-0.1810868E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0265304 magnetization
Broyden mixing:
rms(total) = 0.48414E+00 rms(broyden)= 0.48407E+00
rms(prec ) = 0.59273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
1.1331 1.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2790.63620840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73751943
PAW double counting = 4761.06972167 -4699.61008287
entropy T*S EENTRO = 0.02628706
eigenvalues EBANDS = -606.55333877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88678488 eV
energy without entropy = -90.91307194 energy(sigma->0) = -90.89554723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3955978E+00 (-0.5608797E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0484126 magnetization
Broyden mixing:
rms(total) = 0.16928E+00 rms(broyden)= 0.16926E+00
rms(prec ) = 0.23339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.1886 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2806.12566520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99504711
PAW double counting = 5483.26749734 -5421.81458693
entropy T*S EENTRO = 0.02482556
eigenvalues EBANDS = -591.91762196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49118708 eV
energy without entropy = -90.51601263 energy(sigma->0) = -90.49946226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9463166E-01 (-0.1308358E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0523048 magnetization
Broyden mixing:
rms(total) = 0.43849E-01 rms(broyden)= 0.43827E-01
rms(prec ) = 0.90173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
2.3754 1.1126 1.1126 1.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2822.30491166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02422538
PAW double counting = 5787.18199809 -5725.78314616
entropy T*S EENTRO = 0.02388024
eigenvalues EBANDS = -576.61791831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39655542 eV
energy without entropy = -90.42043566 energy(sigma->0) = -90.40451550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7653473E-02 (-0.4615364E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0426001 magnetization
Broyden mixing:
rms(total) = 0.33440E-01 rms(broyden)= 0.33427E-01
rms(prec ) = 0.59685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.1514 2.1514 0.9335 1.1375 1.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2830.58577963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37664468
PAW double counting = 5825.79327434 -5764.40881136
entropy T*S EENTRO = 0.02337480
eigenvalues EBANDS = -568.66692179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38890195 eV
energy without entropy = -90.41227674 energy(sigma->0) = -90.39669354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4305553E-02 (-0.9254860E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0466359 magnetization
Broyden mixing:
rms(total) = 0.12479E-01 rms(broyden)= 0.12470E-01
rms(prec ) = 0.34773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.6321 2.1455 1.0466 1.0466 1.1204 1.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2831.97972568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33078358
PAW double counting = 5772.05611958 -5710.63697518
entropy T*S EENTRO = 0.02358169
eigenvalues EBANDS = -567.26630850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39320750 eV
energy without entropy = -90.41678919 energy(sigma->0) = -90.40106806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2549107E-02 (-0.4280959E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0463402 magnetization
Broyden mixing:
rms(total) = 0.11106E-01 rms(broyden)= 0.11105E-01
rms(prec ) = 0.23736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5908
2.8283 2.7367 0.9591 1.2072 1.2072 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2835.05385216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43541881
PAW double counting = 5778.79348382 -5717.36958450
entropy T*S EENTRO = 0.02315505
eigenvalues EBANDS = -564.30369463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39575661 eV
energy without entropy = -90.41891166 energy(sigma->0) = -90.40347496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4680529E-02 (-0.2350329E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0470240 magnetization
Broyden mixing:
rms(total) = 0.87197E-02 rms(broyden)= 0.87162E-02
rms(prec ) = 0.14784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
3.3819 2.3627 2.1754 0.9267 1.1078 1.1078 1.0505 1.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2836.43705122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42376895
PAW double counting = 5756.58229027 -5695.14564225
entropy T*S EENTRO = 0.02255625
eigenvalues EBANDS = -562.92567613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40043714 eV
energy without entropy = -90.42299339 energy(sigma->0) = -90.40795589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3070709E-02 (-0.8846704E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0455738 magnetization
Broyden mixing:
rms(total) = 0.47217E-02 rms(broyden)= 0.47205E-02
rms(prec ) = 0.83663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7978
4.6886 2.6517 2.2636 0.9227 1.1645 1.1644 1.1644 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.59443189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46374886
PAW double counting = 5771.62822518 -5710.19318951
entropy T*S EENTRO = 0.02248362
eigenvalues EBANDS = -561.80966110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40350784 eV
energy without entropy = -90.42599147 energy(sigma->0) = -90.41100239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2483164E-02 (-0.5509582E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0453577 magnetization
Broyden mixing:
rms(total) = 0.23982E-02 rms(broyden)= 0.23955E-02
rms(prec ) = 0.44809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
5.6475 2.7189 2.2635 1.6710 1.0660 1.0660 0.9299 1.0033 1.1337 1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.95670811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46099609
PAW double counting = 5766.82218905 -5705.38710203
entropy T*S EENTRO = 0.02248566
eigenvalues EBANDS = -561.44716867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40599101 eV
energy without entropy = -90.42847667 energy(sigma->0) = -90.41348623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1391986E-02 (-0.1398830E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0457294 magnetization
Broyden mixing:
rms(total) = 0.16165E-02 rms(broyden)= 0.16161E-02
rms(prec ) = 0.28166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
5.8906 2.8828 2.5218 1.6190 1.0949 1.0949 1.3680 1.1609 1.1609 0.9490
0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.93673132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45385221
PAW double counting = 5767.00884952 -5705.57342520
entropy T*S EENTRO = 0.02244423
eigenvalues EBANDS = -561.46168944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40738299 eV
energy without entropy = -90.42982723 energy(sigma->0) = -90.41486440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.7584896E-03 (-0.1215093E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0457354 magnetization
Broyden mixing:
rms(total) = 0.11826E-02 rms(broyden)= 0.11817E-02
rms(prec ) = 0.17679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
6.2650 2.9413 2.4001 1.9806 1.0808 1.0808 1.4503 1.1508 1.1508 0.9400
1.0047 1.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.96979703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45255824
PAW double counting = 5768.29114525 -5706.85623129
entropy T*S EENTRO = 0.02235589
eigenvalues EBANDS = -561.42748954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40814148 eV
energy without entropy = -90.43049738 energy(sigma->0) = -90.41559345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2825203E-03 (-0.4427851E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0456061 magnetization
Broyden mixing:
rms(total) = 0.99906E-03 rms(broyden)= 0.99859E-03
rms(prec ) = 0.13720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9247
7.0028 3.7094 2.5733 2.1374 1.0878 1.0878 1.2917 1.1210 1.1210 0.9103
0.9754 1.0017 1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.94548588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45044078
PAW double counting = 5767.55239421 -5706.11749223
entropy T*S EENTRO = 0.02232084
eigenvalues EBANDS = -561.44991872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40842400 eV
energy without entropy = -90.43074484 energy(sigma->0) = -90.41586428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7073125E-04 (-0.1010414E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0456735 magnetization
Broyden mixing:
rms(total) = 0.54083E-03 rms(broyden)= 0.54070E-03
rms(prec ) = 0.77591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.3123 3.9678 2.6035 2.2783 1.4525 1.1850 1.1850 1.1359 0.9320 0.9320
1.1488 1.1488 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.93562724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44968575
PAW double counting = 5767.49649763 -5706.06143859
entropy T*S EENTRO = 0.02234167
eigenvalues EBANDS = -561.45927095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40849474 eV
energy without entropy = -90.43083641 energy(sigma->0) = -90.41594196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.9668153E-04 (-0.2342176E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0456302 magnetization
Broyden mixing:
rms(total) = 0.44082E-03 rms(broyden)= 0.44014E-03
rms(prec ) = 0.59434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
7.5760 4.4605 2.7303 2.4069 1.9403 1.1059 1.1059 1.0222 1.0222 1.1387
1.1387 1.0837 1.0837 0.9398 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.92781480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44973154
PAW double counting = 5767.45834600 -5706.02333750
entropy T*S EENTRO = 0.02236753
eigenvalues EBANDS = -561.46720119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40859142 eV
energy without entropy = -90.43095895 energy(sigma->0) = -90.41604726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3060963E-04 (-0.3789368E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0456605 magnetization
Broyden mixing:
rms(total) = 0.36314E-03 rms(broyden)= 0.36310E-03
rms(prec ) = 0.46960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9584
7.7203 4.6207 2.7817 2.4964 2.0083 1.0360 1.0360 1.0733 1.0733 1.2264
1.1156 1.1156 0.9301 0.9664 1.0668 1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.91955974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44946410
PAW double counting = 5767.48195458 -5706.04681922
entropy T*S EENTRO = 0.02234863
eigenvalues EBANDS = -561.47532737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40862203 eV
energy without entropy = -90.43097065 energy(sigma->0) = -90.41607157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1116865E-04 (-0.2664079E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0456861 magnetization
Broyden mixing:
rms(total) = 0.11474E-03 rms(broyden)= 0.11449E-03
rms(prec ) = 0.16189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9435
7.7428 4.7493 2.9070 2.5161 1.9861 1.1234 1.1234 1.0778 1.0778 1.1156
1.1156 1.2045 1.2045 1.2204 1.0378 0.9359 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.92002279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44950773
PAW double counting = 5767.41575251 -5705.98060829
entropy T*S EENTRO = 0.02233332
eigenvalues EBANDS = -561.47491268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40863320 eV
energy without entropy = -90.43096651 energy(sigma->0) = -90.41607763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5975839E-05 (-0.1362239E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0456861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.44416581
-Hartree energ DENC = -2837.92473099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44972488
PAW double counting = 5767.41665850 -5705.98157403
entropy T*S EENTRO = 0.02232753
eigenvalues EBANDS = -561.47036206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40863917 eV
energy without entropy = -90.43096670 energy(sigma->0) = -90.41608168
--------------------------------------------------------------------------------------------------------
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 -79.6880 2 -79.6159 3 -79.5615 4 -79.7040 5 -93.0773
6 -93.0600 7 -92.9404 8 -92.6734 9 -39.6301 10 -39.6095
11 -39.6035 12 -39.6183 13 -39.5588 14 -39.5532 15 -39.7060
16 -39.5912 17 -39.6130 18 -44.0802
E-fermi : -5.7674 XC(G=0): -2.6671 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2543 2.00000
2 -24.0071 2.00000
3 -23.6214 2.00000
4 -23.3040 2.00000
5 -14.0898 2.00000
6 -13.3330 2.00000
7 -12.5623 2.00000
8 -11.5628 2.00000
9 -10.4632 2.00000
10 -9.8629 2.00000
11 -9.4388 2.00000
12 -9.1628 2.00000
13 -8.9911 2.00000
14 -8.7567 2.00000
15 -8.2533 2.00000
16 -8.0790 2.00000
17 -7.8511 2.00000
18 -7.5784 2.00000
19 -7.2380 2.00000
20 -6.8285 2.00000
21 -6.7030 2.00000
22 -6.4184 2.00004
23 -6.3548 2.00026
24 -6.0898 2.04502
25 -5.9163 1.94888
26 -0.1021 0.00000
27 0.1865 0.00000
28 0.6117 0.00000
29 0.6577 0.00000
30 0.7135 0.00000
31 1.1277 0.00000
32 1.4756 0.00000
33 1.5460 0.00000
34 1.6593 0.00000
35 1.6731 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2547 2.00000
2 -24.0077 2.00000
3 -23.6219 2.00000
4 -23.3045 2.00000
5 -14.0900 2.00000
6 -13.3334 2.00000
7 -12.5627 2.00000
8 -11.5635 2.00000
9 -10.4621 2.00000
10 -9.8640 2.00000
11 -9.4407 2.00000
12 -9.1623 2.00000
13 -8.9907 2.00000
14 -8.7576 2.00000
15 -8.2540 2.00000
16 -8.0793 2.00000
17 -7.8518 2.00000
18 -7.5784 2.00000
19 -7.2396 2.00000
20 -6.8301 2.00000
21 -6.7036 2.00000
22 -6.4200 2.00004
23 -6.3565 2.00025
24 -6.0843 2.04757
25 -5.9229 1.96808
26 0.0276 0.00000
27 0.2689 0.00000
28 0.5220 0.00000
29 0.6234 0.00000
30 0.7485 0.00000
31 0.9711 0.00000
32 1.2534 0.00000
33 1.4699 0.00000
34 1.6862 0.00000
35 1.7625 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2548 2.00000
2 -24.0077 2.00000
3 -23.6219 2.00000
4 -23.3044 2.00000
5 -14.0897 2.00000
6 -13.3333 2.00000
7 -12.5636 2.00000
8 -11.5634 2.00000
9 -10.4607 2.00000
10 -9.8644 2.00000
11 -9.4418 2.00000
12 -9.1637 2.00000
13 -8.9900 2.00000
14 -8.7540 2.00000
15 -8.2541 2.00000
16 -8.0837 2.00000
17 -7.8528 2.00000
18 -7.5812 2.00000
19 -7.2376 2.00000
20 -6.8316 2.00000
21 -6.7016 2.00000
22 -6.4197 2.00004
23 -6.3508 2.00029
24 -6.0921 2.04396
25 -5.9137 1.94085
26 -0.0723 0.00000
27 0.2604 0.00000
28 0.5284 0.00000
29 0.6568 0.00000
30 0.9179 0.00000
31 1.0449 0.00000
32 1.1249 0.00000
33 1.5760 0.00000
34 1.6202 0.00000
35 1.6794 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2548 2.00000
2 -24.0077 2.00000
3 -23.6219 2.00000
4 -23.3044 2.00000
5 -14.0901 2.00000
6 -13.3332 2.00000
7 -12.5630 2.00000
8 -11.5634 2.00000
9 -10.4632 2.00000
10 -9.8633 2.00000
11 -9.4395 2.00000
12 -9.1642 2.00000
13 -8.9899 2.00000
14 -8.7584 2.00000
15 -8.2520 2.00000
16 -8.0803 2.00000
17 -7.8512 2.00000
18 -7.5801 2.00000
19 -7.2404 2.00000
20 -6.8283 2.00000
21 -6.7023 2.00000
22 -6.4191 2.00004
23 -6.3558 2.00026
24 -6.0911 2.04442
25 -5.9169 1.95079
26 -0.0713 0.00000
27 0.2146 0.00000
28 0.5428 0.00000
29 0.6808 0.00000
30 0.8029 0.00000
31 1.0943 0.00000
32 1.2931 0.00000
33 1.5078 0.00000
34 1.5237 0.00000
35 1.7552 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2548 2.00000
2 -24.0076 2.00000
3 -23.6218 2.00000
4 -23.3045 2.00000
5 -14.0897 2.00000
6 -13.3332 2.00000
7 -12.5636 2.00000
8 -11.5637 2.00000
9 -10.4594 2.00000
10 -9.8650 2.00000
11 -9.4433 2.00000
12 -9.1627 2.00000
13 -8.9891 2.00000
14 -8.7546 2.00000
15 -8.2543 2.00000
16 -8.0834 2.00000
17 -7.8531 2.00000
18 -7.5803 2.00000
19 -7.2386 2.00000
20 -6.8323 2.00000
21 -6.7012 2.00000
22 -6.4202 2.00004
23 -6.3522 2.00028
24 -6.0858 2.04689
25 -5.9195 1.95856
26 0.0481 0.00000
27 0.3090 0.00000
28 0.5229 0.00000
29 0.6789 0.00000
30 0.8178 0.00000
31 1.0132 0.00000
32 1.1970 0.00000
33 1.3400 0.00000
34 1.4443 0.00000
35 1.6963 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2548 2.00000
2 -24.0076 2.00000
3 -23.6219 2.00000
4 -23.3044 2.00000
5 -14.0898 2.00000
6 -13.3330 2.00000
7 -12.5638 2.00000
8 -11.5633 2.00000
9 -10.4604 2.00000
10 -9.8644 2.00000
11 -9.4421 2.00000
12 -9.1647 2.00000
13 -8.9880 2.00000
14 -8.7554 2.00000
15 -8.2523 2.00000
16 -8.0844 2.00000
17 -7.8522 2.00000
18 -7.5820 2.00000
19 -7.2393 2.00000
20 -6.8307 2.00000
21 -6.7003 2.00000
22 -6.4199 2.00004
23 -6.3513 2.00029
24 -6.0926 2.04371
25 -5.9135 1.94001
26 -0.0694 0.00000
27 0.2667 0.00000
28 0.6221 0.00000
29 0.6773 0.00000
30 0.8477 0.00000
31 1.0444 0.00000
32 1.2827 0.00000
33 1.3788 0.00000
34 1.5428 0.00000
35 1.6543 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2547 2.00000
2 -24.0076 2.00000
3 -23.6218 2.00000
4 -23.3045 2.00000
5 -14.0901 2.00000
6 -13.3331 2.00000
7 -12.5630 2.00000
8 -11.5634 2.00000
9 -10.4618 2.00000
10 -9.8638 2.00000
11 -9.4408 2.00000
12 -9.1632 2.00000
13 -8.9890 2.00000
14 -8.7588 2.00000
15 -8.2523 2.00000
16 -8.0801 2.00000
17 -7.8513 2.00000
18 -7.5792 2.00000
19 -7.2413 2.00000
20 -6.8291 2.00000
21 -6.7022 2.00000
22 -6.4200 2.00004
23 -6.3571 2.00025
24 -6.0846 2.04741
25 -5.9229 1.96802
26 0.0247 0.00000
27 0.2745 0.00000
28 0.5934 0.00000
29 0.6563 0.00000
30 0.8034 0.00000
31 1.0515 0.00000
32 1.2375 0.00000
33 1.3681 0.00000
34 1.4899 0.00000
35 1.7150 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2543 2.00000
2 -24.0073 2.00000
3 -23.6215 2.00000
4 -23.3040 2.00000
5 -14.0897 2.00000
6 -13.3328 2.00000
7 -12.5636 2.00000
8 -11.5631 2.00000
9 -10.4588 2.00000
10 -9.8648 2.00000
11 -9.4432 2.00000
12 -9.1634 2.00000
13 -8.9869 2.00000
14 -8.7554 2.00000
15 -8.2520 2.00000
16 -8.0836 2.00000
17 -7.8522 2.00000
18 -7.5807 2.00000
19 -7.2397 2.00000
20 -6.8308 2.00000
21 -6.6995 2.00000
22 -6.4199 2.00004
23 -6.3522 2.00028
24 -6.0857 2.04693
25 -5.9188 1.95639
26 0.0394 0.00000
27 0.3024 0.00000
28 0.5533 0.00000
29 0.7242 0.00000
30 0.9084 0.00000
31 1.0941 0.00000
32 1.2110 0.00000
33 1.3413 0.00000
34 1.3989 0.00000
35 1.6805 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
13.682 -16.765 -0.029 -0.015 0.004 0.036 0.019 -0.005
-16.765 20.571 0.036 0.019 -0.005 -0.046 -0.024 0.007
-0.029 0.036 -10.247 0.027 -0.050 12.657 -0.036 0.066
-0.015 0.019 0.027 -10.258 0.068 -0.036 12.672 -0.091
0.004 -0.005 -0.050 0.068 -10.333 0.066 -0.091 12.772
0.036 -0.046 12.657 -0.036 0.066 -15.552 0.048 -0.089
0.019 -0.024 -0.036 12.672 -0.091 0.048 -15.573 0.122
-0.005 0.007 0.066 -0.091 12.772 -0.089 0.122 -15.708
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.099 0.051 -0.015 0.040 0.021 -0.006
0.584 0.140 0.092 0.047 -0.013 0.018 0.009 -0.003
0.099 0.092 2.282 -0.053 0.100 0.284 -0.036 0.067
0.051 0.047 -0.053 2.310 -0.140 -0.036 0.300 -0.093
-0.015 -0.013 0.100 -0.140 2.456 0.067 -0.093 0.401
0.040 0.018 0.284 -0.036 0.067 0.040 -0.010 0.019
0.021 0.009 -0.036 0.300 -0.093 -0.010 0.045 -0.026
-0.006 -0.003 0.067 -0.093 0.401 0.019 -0.026 0.074
------------------------ 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 -88.21512 898.14648 56.51071 44.99457 -145.20224 -603.31791
Hartree 674.42574 1353.07191 810.42353 21.61947 -70.39535 -451.57627
E(xc) -204.32711 -203.69231 -204.33917 0.04860 -0.22914 -0.21156
Local -1170.26562 -2811.05383 -1448.83121 -66.66769 203.21871 1051.37693
n-local 15.72052 16.61172 17.12336 -0.31570 -0.42044 0.51818
augment 7.65318 6.88049 7.28950 0.13608 0.65286 -0.19877
Kinetic 754.73765 729.97445 751.51460 0.20208 11.98573 3.26154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7376973 -2.5280517 -2.7756347 0.0174225 -0.3898748 -0.1478624
in kB -4.3862765 -4.0503871 -4.4470591 0.0279139 -0.6246485 -0.2369018
external PRESSURE = -4.2945742 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.155E+03 0.544E+02 0.395E+02 -.167E+03 -.605E+02 -.162E+01 0.117E+02 0.599E+01 0.716E-04 -.134E-03 -.107E-03
-.149E+02 -.417E+02 0.128E+03 -.106E+01 0.383E+02 -.139E+03 0.160E+02 0.335E+01 0.106E+02 -.203E-03 0.200E-03 -.315E-04
0.474E+02 0.837E+02 -.157E+03 -.414E+02 -.913E+02 0.173E+03 -.599E+01 0.754E+01 -.163E+02 -.301E-03 0.318E-03 0.284E-03
-.114E+02 -.169E+03 -.138E+02 0.477E+02 0.177E+03 0.220E+02 -.362E+02 -.845E+01 -.830E+01 0.603E-04 0.415E-03 0.345E-03
0.969E+02 0.145E+03 0.473E+01 -.993E+02 -.148E+03 -.514E+01 0.233E+01 0.259E+01 0.544E+00 0.383E-04 -.579E-04 -.654E-04
-.155E+03 0.652E+02 0.320E+02 0.159E+03 -.659E+02 -.321E+02 -.410E+01 0.702E+00 0.151E+00 -.679E-04 -.207E-05 0.161E-04
0.977E+02 -.505E+02 -.137E+03 -.998E+02 0.524E+02 0.139E+03 0.192E+01 -.208E+01 -.158E+01 -.490E-04 0.651E-03 -.642E-04
-.502E+02 -.142E+03 0.456E+02 0.509E+02 0.145E+03 -.457E+02 -.723E+00 -.334E+01 0.110E+00 -.129E-03 0.718E-04 0.262E-04
0.371E+01 0.457E+02 -.207E+02 -.337E+01 -.485E+02 0.221E+02 -.336E+00 0.283E+01 -.147E+01 -.387E-04 -.101E-03 0.226E-04
0.439E+02 0.157E+02 0.274E+02 -.464E+02 -.157E+02 -.293E+02 0.247E+01 -.403E-01 0.192E+01 -.563E-04 0.339E-05 -.622E-05
-.296E+02 0.288E+02 0.353E+02 0.309E+02 -.305E+02 -.378E+02 -.126E+01 0.176E+01 0.238E+01 0.223E-04 -.261E-04 -.456E-05
-.447E+02 0.133E+01 -.271E+02 0.468E+02 -.808E+00 0.294E+02 -.211E+01 -.518E+00 -.228E+01 0.494E-04 0.173E-04 0.319E-04
0.495E+02 -.728E+01 -.131E+02 -.526E+02 0.740E+01 0.131E+02 0.310E+01 -.147E+00 -.836E-02 -.286E-04 0.508E-04 0.411E-04
-.692E+01 -.144E+02 -.472E+02 0.819E+01 0.151E+02 0.501E+02 -.128E+01 -.698E+00 -.287E+01 -.359E-04 0.695E-04 0.129E-04
0.242E+02 -.302E+02 0.202E+02 -.270E+02 0.317E+02 -.210E+02 0.267E+01 -.144E+01 0.772E+00 -.265E-04 0.238E-04 0.130E-04
-.291E+02 -.186E+02 0.301E+02 0.312E+02 0.192E+02 -.323E+02 -.207E+01 -.560E+00 0.222E+01 -.250E-05 0.260E-04 -.352E-04
-.239E+02 -.279E+02 -.240E+02 0.249E+02 0.290E+02 0.267E+02 -.103E+01 -.110E+01 -.274E+01 -.418E-04 0.227E-04 0.223E-04
0.639E+02 -.490E+02 0.658E+02 -.688E+02 0.519E+02 -.719E+02 0.492E+01 -.293E+01 0.610E+01 0.212E-03 -.748E-04 0.302E-03
-----------------------------------------------------------------------------------------------
0.233E+02 -.925E+01 0.483E+01 0.426E-13 0.924E-13 -.426E-13 -.233E+02 0.923E+01 -.481E+01 -.526E-03 0.147E-02 0.804E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57728 2.64965 4.91259 0.086573 0.010129 -0.057520
5.32057 4.94080 3.70218 0.001992 -0.065914 -0.020185
3.06147 3.51064 6.99284 0.012674 -0.087139 -0.094371
3.18678 6.13317 6.26905 0.157375 0.246448 -0.173340
3.24439 2.37507 5.81721 -0.100044 0.103450 0.127302
5.83140 3.50567 4.30291 -0.021091 -0.054670 0.045595
2.58916 5.04556 7.34982 -0.154997 -0.217026 0.252389
5.61806 6.56070 3.62929 0.057064 0.037823 -0.018933
3.39812 1.06085 6.49280 0.004042 0.001491 -0.016841
2.06356 2.39815 4.90563 -0.002919 -0.008355 0.013315
6.41339 2.69767 3.20487 0.015787 -0.024234 -0.072839
6.82969 3.75509 5.37798 0.032941 0.009562 0.070647
1.09685 5.11871 7.34339 0.020980 -0.023581 0.016397
3.17742 5.36874 8.67370 -0.009576 0.005297 -0.028476
4.34738 7.23967 3.27233 -0.114912 0.065379 -0.009370
6.62631 6.83015 2.56045 0.005092 0.009694 0.010652
6.12310 7.08144 4.93195 0.023161 -0.016746 0.007168
2.59595 6.45345 5.57158 -0.014141 0.008390 -0.051589
-----------------------------------------------------------------------------------
total drift: 0.006882 -0.025846 0.017949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4086391709 eV
energy without entropy= -90.4309667027 energy(sigma->0) = -90.41608168
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.222
2 1.235 2.974 0.005 4.214
3 1.236 2.973 0.005 4.214
4 1.244 2.952 0.011 4.207
5 0.670 0.957 0.310 1.937
6 0.670 0.962 0.313 1.944
7 0.675 0.966 0.304 1.944
8 0.688 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
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 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.76 1.16 26.09
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): 160.604
User time (sec): 159.736
System time (sec): 0.868
Elapsed time (sec): 160.738
Maximum memory used (kb): 893744.
Average memory used (kb): N/A
Minor page faults: 164749
Major page faults: 0
Voluntary context switches: 3433