./iterations/neb0_image04_iter113_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 01:45:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.236 0.490- 5 1.64 6 1.65
2 0.520 0.488 0.404- 6 1.64 8 1.65
3 0.320 0.356 0.681- 7 1.64 5 1.65
4 0.341 0.603 0.578- 18 0.96 7 1.65
5 0.328 0.228 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.341 0.441- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.279 0.513 0.701- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.531 0.652 0.401- 16 1.48 17 1.48 15 1.50 2 1.65
9 0.330 0.102 0.656- 5 1.49
10 0.211 0.232 0.486- 5 1.49
11 0.644 0.283 0.319- 6 1.48
12 0.684 0.353 0.551- 6 1.49
13 0.131 0.531 0.694- 7 1.49
14 0.342 0.560 0.827- 7 1.49
15 0.406 0.735 0.395- 8 1.50
16 0.594 0.683 0.270- 8 1.48
17 0.608 0.702 0.518- 8 1.48
18 0.290 0.677 0.543- 4 0.96
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)
0.466839030 0.235520930 0.490321280
0.520039690 0.487516990 0.404115310
0.319980180 0.355812430 0.681064560
0.341049430 0.602814770 0.577556170
0.328078450 0.228292210 0.576914170
0.583927030 0.340848090 0.441359700
0.278548960 0.512781670 0.700650560
0.531214130 0.652378870 0.400783380
0.330424920 0.102365870 0.655651910
0.210707790 0.231849570 0.485565660
0.644218430 0.282566220 0.318940310
0.684439960 0.352665110 0.551263560
0.130651440 0.531052790 0.694274950
0.341604760 0.559501910 0.826741440
0.406313250 0.735068850 0.395496690
0.593814740 0.682985730 0.270090680
0.608058260 0.701901220 0.517556180
0.290175640 0.676594690 0.542711470
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)
0.46683903 0.23552093 0.49032128
0.52003969 0.48751699 0.40411531
0.31998018 0.35581243 0.68106456
0.34104943 0.60281477 0.57755617
0.32807845 0.22829221 0.57691417
0.58392703 0.34084809 0.44135970
0.27854896 0.51278167 0.70065056
0.53121413 0.65237887 0.40078338
0.33042492 0.10236587 0.65565191
0.21070779 0.23184957 0.48556566
0.64421843 0.28256622 0.31894031
0.68443996 0.35266511 0.55126356
0.13065144 0.53105279 0.69427495
0.34160476 0.55950191 0.82674144
0.40631325 0.73506885 0.39549669
0.59381474 0.68298573 0.27009068
0.60805826 0.70190122 0.51755618
0.29017564 0.67659469 0.54271147
position of ions in cartesian coordinates (Angst):
4.66839030 2.35520930 4.90321280
5.20039690 4.87516990 4.04115310
3.19980180 3.55812430 6.81064560
3.41049430 6.02814770 5.77556170
3.28078450 2.28292210 5.76914170
5.83927030 3.40848090 4.41359700
2.78548960 5.12781670 7.00650560
5.31214130 6.52378870 4.00783380
3.30424920 1.02365870 6.55651910
2.10707790 2.31849570 4.85565660
6.44218430 2.82566220 3.18940310
6.84439960 3.52665110 5.51263560
1.30651440 5.31052790 6.94274950
3.41604760 5.59501910 8.26741440
4.06313250 7.35068850 3.95496690
5.93814740 6.82985730 2.70090680
6.08058260 7.01901220 5.17556180
2.90175640 6.76594690 5.42711470
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1343
Maximum index for augmentation-charges 4064 (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) : 0.3706389E+03 (-0.1431788E+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 = 1044.12064124
-Hartree energ DENC = -2836.33430361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23076633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00078396
eigenvalues EBANDS = -270.10381128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.63889463 eV
energy without entropy = 370.63811067 energy(sigma->0) = 370.63863331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3666410E+03 (-0.3547047E+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 = 1044.12064124
-Hartree energ DENC = -2836.33430361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23076633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00290312
eigenvalues EBANDS = -636.74689387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.99793120 eV
energy without entropy = 3.99502808 energy(sigma->0) = 3.99696349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9953317E+02 (-0.9921988E+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 = 1044.12064124
-Hartree energ DENC = -2836.33430361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23076633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02637286
eigenvalues EBANDS = -736.30353355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53523874 eV
energy without entropy = -95.56161160 energy(sigma->0) = -95.54402969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4363535E+01 (-0.4352765E+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 = 1044.12064124
-Hartree energ DENC = -2836.33430361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23076633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03921324
eigenvalues EBANDS = -740.67990940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89877421 eV
energy without entropy = -99.93798745 energy(sigma->0) = -99.91184529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8400310E-01 (-0.8396466E-01)
number of electron 50.0000021 magnetization
augmentation part 2.6712272 magnetization
Broyden mixing:
rms(total) = 0.22229E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -2836.33430361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23076633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03855008
eigenvalues EBANDS = -740.76324933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98277731 eV
energy without entropy = -100.02132738 energy(sigma->0) = -99.99562733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8547280E+01 (-0.3005102E+01)
number of electron 50.0000019 magnetization
augmentation part 2.1175121 magnetization
Broyden mixing:
rms(total) = 0.11638E+01 rms(broyden)= 0.11634E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
1.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -2938.92046504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88883890
PAW double counting = 3106.58883676 -3044.99681997
entropy T*S EENTRO = 0.02531352
eigenvalues EBANDS = -634.77699395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43549735 eV
energy without entropy = -91.46081087 energy(sigma->0) = -91.44393519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8591747E+00 (-0.1763956E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0298238 magnetization
Broyden mixing:
rms(total) = 0.47984E+00 rms(broyden)= 0.47977E+00
rms(prec ) = 0.58875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.1285 1.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -2966.18081319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01533836
PAW double counting = 4741.18395074 -4679.71841675
entropy T*S EENTRO = 0.02507442
eigenvalues EBANDS = -608.65724870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57632269 eV
energy without entropy = -90.60139711 energy(sigma->0) = -90.58468083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3982086E+00 (-0.5581838E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0510290 magnetization
Broyden mixing:
rms(total) = 0.16476E+00 rms(broyden)= 0.16474E+00
rms(prec ) = 0.22978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1818 1.1083 1.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -2981.99813111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27188893
PAW double counting = 5463.11250555 -5401.65524667
entropy T*S EENTRO = 0.02431549
eigenvalues EBANDS = -593.68923875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17811412 eV
energy without entropy = -90.20242961 energy(sigma->0) = -90.18621929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9440907E-01 (-0.1323496E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0547703 magnetization
Broyden mixing:
rms(total) = 0.44347E-01 rms(broyden)= 0.44324E-01
rms(prec ) = 0.92152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
2.3995 1.1109 1.1109 1.4940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -2998.21681232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27260145
PAW double counting = 5748.13316717 -5686.72773175
entropy T*S EENTRO = 0.01946025
eigenvalues EBANDS = -578.32018228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08370505 eV
energy without entropy = -90.10316530 energy(sigma->0) = -90.09019180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9739742E-02 (-0.5766550E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0433803 magnetization
Broyden mixing:
rms(total) = 0.35279E-01 rms(broyden)= 0.35261E-01
rms(prec ) = 0.61233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
2.2924 2.2924 0.9491 1.1636 1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3007.64140736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65830809
PAW double counting = 5783.90563744 -5722.51466622
entropy T*S EENTRO = 0.01486135
eigenvalues EBANDS = -569.25249104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07396531 eV
energy without entropy = -90.08882666 energy(sigma->0) = -90.07891910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4310511E-02 (-0.1680238E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0508935 magnetization
Broyden mixing:
rms(total) = 0.16118E-01 rms(broyden)= 0.16110E-01
rms(prec ) = 0.36011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.5530 2.2865 0.9546 1.1678 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3008.42682772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55338335
PAW double counting = 5706.57018803 -5645.12995439
entropy T*S EENTRO = 0.01419772
eigenvalues EBANDS = -568.41505525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07827582 eV
energy without entropy = -90.09247354 energy(sigma->0) = -90.08300839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.9203174E-03 (-0.4677974E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0507819 magnetization
Broyden mixing:
rms(total) = 0.14400E-01 rms(broyden)= 0.14398E-01
rms(prec ) = 0.26116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
2.7243 2.7243 0.9377 1.2132 1.2132 1.1280 1.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3011.52836112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66560056
PAW double counting = 5721.52815908 -5660.08619035
entropy T*S EENTRO = 0.01350286
eigenvalues EBANDS = -565.42769961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07919614 eV
energy without entropy = -90.09269900 energy(sigma->0) = -90.08369709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3742746E-02 (-0.4811082E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0471095 magnetization
Broyden mixing:
rms(total) = 0.88540E-02 rms(broyden)= 0.88485E-02
rms(prec ) = 0.15844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
3.7231 2.4119 2.4119 0.9458 1.1260 1.1260 0.9900 0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3013.30844251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69289373
PAW double counting = 5720.04037435 -5658.59754095
entropy T*S EENTRO = 0.01286806
eigenvalues EBANDS = -563.67888400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08293889 eV
energy without entropy = -90.09580695 energy(sigma->0) = -90.08722824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3415173E-02 (-0.1344120E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0468317 magnetization
Broyden mixing:
rms(total) = 0.70661E-02 rms(broyden)= 0.70645E-02
rms(prec ) = 0.10478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7308
4.4998 2.4385 2.4385 1.1757 1.1757 1.0768 0.9085 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.48164987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72133191
PAW double counting = 5729.26639490 -5667.82094791
entropy T*S EENTRO = 0.01277072
eigenvalues EBANDS = -562.54004626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08635406 eV
energy without entropy = -90.09912478 energy(sigma->0) = -90.09061097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2157466E-02 (-0.4803788E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0472360 magnetization
Broyden mixing:
rms(total) = 0.31717E-02 rms(broyden)= 0.31703E-02
rms(prec ) = 0.55653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7842
5.3366 2.7090 2.1904 1.0440 1.0440 1.3508 1.1560 1.1560 0.9675 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.71034741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71702902
PAW double counting = 5722.84848457 -5661.40350605
entropy T*S EENTRO = 0.01280377
eigenvalues EBANDS = -562.30876786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08851152 eV
energy without entropy = -90.10131530 energy(sigma->0) = -90.09277945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1618100E-02 (-0.3329625E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0481861 magnetization
Broyden mixing:
rms(total) = 0.24379E-02 rms(broyden)= 0.24360E-02
rms(prec ) = 0.38905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
6.2390 3.0576 2.4515 1.9432 1.0213 1.0213 1.1632 1.1632 1.0872 0.9353
0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.60205321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70194293
PAW double counting = 5719.61056443 -5658.16349341
entropy T*S EENTRO = 0.01284670
eigenvalues EBANDS = -562.40572951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09012962 eV
energy without entropy = -90.10297633 energy(sigma->0) = -90.09441186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1183913E-02 (-0.1159955E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0483249 magnetization
Broyden mixing:
rms(total) = 0.21787E-02 rms(broyden)= 0.21785E-02
rms(prec ) = 0.28468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
6.5628 3.2636 2.4502 2.2432 1.0613 1.0613 1.2658 1.1423 1.1423 0.9101
0.9296 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.66342398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70108177
PAW double counting = 5720.50224737 -5659.05584953
entropy T*S EENTRO = 0.01284864
eigenvalues EBANDS = -562.34401024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09131354 eV
energy without entropy = -90.10416218 energy(sigma->0) = -90.09559642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4029746E-03 (-0.6432188E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0481317 magnetization
Broyden mixing:
rms(total) = 0.80091E-03 rms(broyden)= 0.80029E-03
rms(prec ) = 0.11113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
6.9679 3.7313 2.4865 2.4135 1.5695 1.0579 1.0579 1.1079 1.1079 1.0510
1.0510 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.64702415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69981488
PAW double counting = 5721.93134622 -5660.48520348
entropy T*S EENTRO = 0.01282931
eigenvalues EBANDS = -562.35927173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09171651 eV
energy without entropy = -90.10454583 energy(sigma->0) = -90.09599295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1571505E-03 (-0.1849515E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0479421 magnetization
Broyden mixing:
rms(total) = 0.50361E-03 rms(broyden)= 0.50321E-03
rms(prec ) = 0.66167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9920
7.5873 4.0467 2.7204 2.3283 1.7926 1.0755 1.0755 1.1517 1.1517 1.1432
1.0023 1.0023 0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.66073157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70065403
PAW double counting = 5723.29315186 -5661.84742650
entropy T*S EENTRO = 0.01282256
eigenvalues EBANDS = -562.34613648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09187366 eV
energy without entropy = -90.10469623 energy(sigma->0) = -90.09614785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6321730E-04 (-0.1001950E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0477983 magnetization
Broyden mixing:
rms(total) = 0.63280E-03 rms(broyden)= 0.63267E-03
rms(prec ) = 0.78774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
7.6763 4.5775 2.6826 2.3790 1.9223 1.1208 1.1208 1.0718 1.0718 1.3838
1.1425 1.1425 0.9189 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.67789464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70184916
PAW double counting = 5723.74480268 -5662.29933075
entropy T*S EENTRO = 0.01282092
eigenvalues EBANDS = -562.32997669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09193688 eV
energy without entropy = -90.10475780 energy(sigma->0) = -90.09621052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.3035593E-04 (-0.3371123E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0478200 magnetization
Broyden mixing:
rms(total) = 0.30957E-03 rms(broyden)= 0.30955E-03
rms(prec ) = 0.39740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0236
7.8312 4.7645 2.6791 2.6791 2.3157 1.6351 1.0652 1.0652 1.1852 1.1852
1.0276 1.0276 1.0576 1.0576 0.9012 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.66201248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70098276
PAW double counting = 5722.88301793 -5661.43734260
entropy T*S EENTRO = 0.01282664
eigenvalues EBANDS = -562.34523192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09196724 eV
energy without entropy = -90.10479387 energy(sigma->0) = -90.09624278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1658494E-04 (-0.7402118E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0479499 magnetization
Broyden mixing:
rms(total) = 0.27709E-03 rms(broyden)= 0.27675E-03
rms(prec ) = 0.34362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
7.8173 4.7545 2.7123 2.7123 2.2631 1.5740 1.0632 1.0632 1.1692 1.1692
1.0035 1.0035 1.0496 1.0496 0.8994 0.8994 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.64913664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70034611
PAW double counting = 5722.30362841 -5660.85770776
entropy T*S EENTRO = 0.01283154
eigenvalues EBANDS = -562.35773793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09198382 eV
energy without entropy = -90.10481536 energy(sigma->0) = -90.09626100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4394383E-06 (-0.9181934E-07)
number of electron 50.0000018 magnetization
augmentation part 2.0479499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.12064124
-Hartree energ DENC = -3014.65149782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70050811
PAW double counting = 5722.42752182 -5660.98165768
entropy T*S EENTRO = 0.01282946
eigenvalues EBANDS = -562.35548058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09198426 eV
energy without entropy = -90.10481372 energy(sigma->0) = -90.09626075
--------------------------------------------------------------------------------------------------------
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 -79.6052 2 -79.4307 3 -79.7772 4 -79.8834 5 -93.1300
6 -93.0078 7 -93.1192 8 -92.5348 9 -39.6976 10 -39.6702
11 -39.5043 12 -39.5348 13 -39.7671 14 -39.6739 15 -39.4837
16 -39.2526 17 -39.5026 18 -44.3052
E-fermi : -5.6096 XC(G=0): -2.6175 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4992 2.00000
2 -24.0121 2.00000
3 -23.6385 2.00000
4 -23.2427 2.00000
5 -14.0910 2.00000
6 -13.3190 2.00000
7 -12.7030 2.00000
8 -11.5515 2.00000
9 -10.4675 2.00000
10 -10.0762 2.00000
11 -9.4160 2.00000
12 -9.2824 2.00000
13 -8.9368 2.00000
14 -8.8955 2.00000
15 -8.2990 2.00000
16 -8.1326 2.00000
17 -7.9424 2.00000
18 -7.3620 2.00000
19 -7.2706 2.00000
20 -6.9432 2.00000
21 -6.7705 2.00000
22 -6.2815 2.00002
23 -6.1522 2.00085
24 -6.1055 2.00254
25 -5.7763 1.99620
26 -0.0433 0.00000
27 0.2801 0.00000
28 0.4431 0.00000
29 0.6411 0.00000
30 0.8762 0.00000
31 1.2252 0.00000
32 1.3458 0.00000
33 1.5148 0.00000
34 1.6293 0.00000
35 1.7243 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4997 2.00000
2 -24.0127 2.00000
3 -23.6389 2.00000
4 -23.2432 2.00000
5 -14.0913 2.00000
6 -13.3194 2.00000
7 -12.7032 2.00000
8 -11.5523 2.00000
9 -10.4663 2.00000
10 -10.0773 2.00000
11 -9.4179 2.00000
12 -9.2826 2.00000
13 -8.9367 2.00000
14 -8.8952 2.00000
15 -8.2994 2.00000
16 -8.1333 2.00000
17 -7.9432 2.00000
18 -7.3624 2.00000
19 -7.2713 2.00000
20 -6.9456 2.00000
21 -6.7714 2.00000
22 -6.2830 2.00002
23 -6.1532 2.00083
24 -6.1038 2.00263
25 -5.7792 2.00257
26 0.1268 0.00000
27 0.3024 0.00000
28 0.4511 0.00000
29 0.6426 0.00000
30 0.7584 0.00000
31 0.9909 0.00000
32 1.3051 0.00000
33 1.4002 0.00000
34 1.6244 0.00000
35 1.6805 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4996 2.00000
2 -24.0126 2.00000
3 -23.6390 2.00000
4 -23.2433 2.00000
5 -14.0906 2.00000
6 -13.3192 2.00000
7 -12.7054 2.00000
8 -11.5523 2.00000
9 -10.4622 2.00000
10 -10.0772 2.00000
11 -9.4165 2.00000
12 -9.2927 2.00000
13 -8.9335 2.00000
14 -8.8947 2.00000
15 -8.2992 2.00000
16 -8.1350 2.00000
17 -7.9445 2.00000
18 -7.3628 2.00000
19 -7.2679 2.00000
20 -6.9439 2.00000
21 -6.7679 2.00000
22 -6.2749 2.00003
23 -6.1562 2.00077
24 -6.1134 2.00213
25 -5.7736 1.99006
26 -0.0124 0.00000
27 0.3201 0.00000
28 0.4020 0.00000
29 0.6981 0.00000
30 0.9725 0.00000
31 1.0582 0.00000
32 1.1795 0.00000
33 1.5108 0.00000
34 1.5910 0.00000
35 1.7271 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4998 2.00000
2 -24.0125 2.00000
3 -23.6390 2.00000
4 -23.2433 2.00000
5 -14.0913 2.00000
6 -13.3192 2.00000
7 -12.7034 2.00000
8 -11.5524 2.00000
9 -10.4673 2.00000
10 -10.0767 2.00000
11 -9.4167 2.00000
12 -9.2826 2.00000
13 -8.9370 2.00000
14 -8.8967 2.00000
15 -8.2984 2.00000
16 -8.1339 2.00000
17 -7.9432 2.00000
18 -7.3624 2.00000
19 -7.2721 2.00000
20 -6.9440 2.00000
21 -6.7701 2.00000
22 -6.2825 2.00002
23 -6.1520 2.00085
24 -6.1071 2.00245
25 -5.7777 1.99942
26 0.0431 0.00000
27 0.2817 0.00000
28 0.4476 0.00000
29 0.6468 0.00000
30 0.7865 0.00000
31 1.2143 0.00000
32 1.2844 0.00000
33 1.4808 0.00000
34 1.5245 0.00000
35 1.7654 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4996 2.00000
2 -24.0127 2.00000
3 -23.6389 2.00000
4 -23.2431 2.00000
5 -14.0905 2.00000
6 -13.3192 2.00000
7 -12.7054 2.00000
8 -11.5524 2.00000
9 -10.4606 2.00000
10 -10.0779 2.00000
11 -9.4179 2.00000
12 -9.2924 2.00000
13 -8.9327 2.00000
14 -8.8940 2.00000
15 -8.2990 2.00000
16 -8.1352 2.00000
17 -7.9450 2.00000
18 -7.3625 2.00000
19 -7.2675 2.00000
20 -6.9458 2.00000
21 -6.7678 2.00000
22 -6.2760 2.00003
23 -6.1570 2.00075
24 -6.1104 2.00228
25 -5.7759 1.99537
26 0.1324 0.00000
27 0.3224 0.00000
28 0.5036 0.00000
29 0.6110 0.00000
30 0.8074 0.00000
31 1.1219 0.00000
32 1.1764 0.00000
33 1.3774 0.00000
34 1.4864 0.00000
35 1.6183 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4996 2.00000
2 -24.0126 2.00000
3 -23.6390 2.00000
4 -23.2432 2.00000
5 -14.0906 2.00000
6 -13.3192 2.00000
7 -12.7054 2.00000
8 -11.5522 2.00000
9 -10.4618 2.00000
10 -10.0771 2.00000
11 -9.4166 2.00000
12 -9.2923 2.00000
13 -8.9333 2.00000
14 -8.8957 2.00000
15 -8.2980 2.00000
16 -8.1360 2.00000
17 -7.9447 2.00000
18 -7.3623 2.00000
19 -7.2682 2.00000
20 -6.9443 2.00000
21 -6.7667 2.00000
22 -6.2755 2.00003
23 -6.1551 2.00079
24 -6.1143 2.00208
25 -5.7743 1.99157
26 0.0242 0.00000
27 0.2907 0.00000
28 0.5003 0.00000
29 0.7121 0.00000
30 0.9154 0.00000
31 1.0727 0.00000
32 1.2699 0.00000
33 1.4637 0.00000
34 1.5056 0.00000
35 1.5433 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4997 2.00000
2 -24.0125 2.00000
3 -23.6390 2.00000
4 -23.2433 2.00000
5 -14.0913 2.00000
6 -13.3193 2.00000
7 -12.7034 2.00000
8 -11.5525 2.00000
9 -10.4658 2.00000
10 -10.0774 2.00000
11 -9.4180 2.00000
12 -9.2823 2.00000
13 -8.9365 2.00000
14 -8.8961 2.00000
15 -8.2983 2.00000
16 -8.1345 2.00000
17 -7.9434 2.00000
18 -7.3622 2.00000
19 -7.2718 2.00000
20 -6.9455 2.00000
21 -6.7700 2.00000
22 -6.2832 2.00002
23 -6.1518 2.00086
24 -6.1047 2.00258
25 -5.7798 2.00390
26 0.1513 0.00000
27 0.3251 0.00000
28 0.5078 0.00000
29 0.6533 0.00000
30 0.8160 0.00000
31 1.0055 0.00000
32 1.2338 0.00000
33 1.4030 0.00000
34 1.5456 0.00000
35 1.6234 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4992 2.00000
2 -24.0122 2.00000
3 -23.6386 2.00000
4 -23.2428 2.00000
5 -14.0904 2.00000
6 -13.3190 2.00000
7 -12.7051 2.00000
8 -11.5520 2.00000
9 -10.4600 2.00000
10 -10.0776 2.00000
11 -9.4177 2.00000
12 -9.2918 2.00000
13 -8.9323 2.00000
14 -8.8947 2.00000
15 -8.2974 2.00000
16 -8.1360 2.00000
17 -7.9447 2.00000
18 -7.3615 2.00000
19 -7.2673 2.00000
20 -6.9451 2.00000
21 -6.7662 2.00000
22 -6.2757 2.00003
23 -6.1552 2.00079
24 -6.1111 2.00224
25 -5.7759 1.99530
26 0.1491 0.00000
27 0.3070 0.00000
28 0.5445 0.00000
29 0.6338 0.00000
30 0.9125 0.00000
31 1.1635 0.00000
32 1.2518 0.00000
33 1.3583 0.00000
34 1.4118 0.00000
35 1.6644 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
13.665 -16.743 -0.046 -0.019 0.013 0.057 0.024 -0.016
-16.743 20.543 0.058 0.024 -0.016 -0.073 -0.030 0.020
-0.046 0.058 -10.244 0.019 -0.045 12.652 -0.025 0.060
-0.019 0.024 0.019 -10.235 0.061 -0.025 12.641 -0.082
0.013 -0.016 -0.045 0.061 -10.317 0.060 -0.082 12.750
0.057 -0.073 12.652 -0.025 0.060 -15.546 0.034 -0.081
0.024 -0.030 -0.025 12.641 -0.082 0.034 -15.531 0.110
-0.016 0.020 0.060 -0.082 12.750 -0.081 0.110 -15.677
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.158 0.067 -0.044 0.064 0.027 -0.018
0.572 0.140 0.149 0.061 -0.041 0.029 0.012 -0.008
0.158 0.149 2.286 -0.039 0.086 0.296 -0.027 0.061
0.067 0.061 -0.039 2.293 -0.120 -0.026 0.288 -0.083
-0.044 -0.041 0.086 -0.120 2.438 0.061 -0.084 0.396
0.064 0.029 0.296 -0.026 0.061 0.043 -0.008 0.017
0.027 0.012 -0.027 0.288 -0.084 -0.008 0.042 -0.023
-0.018 -0.008 0.061 -0.083 0.396 0.017 -0.023 0.072
------------------------ 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 -43.18714 1211.92395 -124.61832 -38.33761 -132.48725 -678.14171
Hartree 723.35342 1598.36778 692.94128 -19.08944 -69.88940 -492.36909
E(xc) -204.48287 -203.63998 -204.64542 -0.07909 -0.24618 -0.44941
Local -1265.47721 -3355.23399 -1163.36319 49.27896 191.55567 1160.86439
n-local 14.84803 16.89272 16.45456 -1.01048 -0.16039 1.33079
augment 7.77314 6.00383 8.08595 0.67103 0.62114 0.12863
Kinetic 758.07776 714.54839 766.65402 9.10930 10.18550 6.97518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5618068 -3.6042456 -0.9580647 0.5426710 -0.4209039 -1.6612305
in kB -2.5022914 -5.7746406 -1.5349896 0.8694552 -0.6743627 -2.6615859
external PRESSURE = -3.2706405 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
-----------------------------------------------------------------------------------------------
-.539E+02 0.192E+03 0.643E+02 0.591E+02 -.211E+03 -.720E+02 -.516E+01 0.188E+02 0.760E+01 0.234E-03 -.251E-03 -.170E-03
-.470E+02 -.349E+02 0.137E+03 0.329E+02 0.317E+02 -.144E+03 0.142E+02 0.303E+01 0.690E+01 0.806E-03 0.291E-03 0.161E-03
0.584E+02 0.758E+02 -.178E+03 -.513E+02 -.826E+02 0.194E+03 -.710E+01 0.678E+01 -.164E+02 -.158E-03 -.483E-04 0.991E-04
0.317E+02 -.138E+03 -.813E+01 0.418E+00 0.125E+03 -.740E+00 -.319E+02 0.129E+02 0.908E+01 -.102E-04 0.464E-03 0.220E-03
0.113E+03 0.146E+03 -.649E+01 -.115E+03 -.149E+03 0.573E+01 0.217E+01 0.240E+01 0.798E+00 -.498E-04 -.907E-04 0.458E-04
-.168E+03 0.590E+02 0.432E+02 0.172E+03 -.599E+02 -.438E+02 -.405E+01 0.933E+00 0.453E+00 0.523E-03 -.995E-03 0.192E-03
0.106E+03 -.660E+02 -.146E+03 -.107E+03 0.685E+02 0.147E+03 0.161E+01 -.254E+01 -.131E+01 -.112E-03 0.470E-05 0.166E-03
-.565E+02 -.147E+03 0.588E+02 0.591E+02 0.151E+03 -.605E+02 -.276E+01 -.483E+01 0.158E+01 0.103E-03 0.123E-02 0.694E-05
0.879E+01 0.435E+02 -.253E+02 -.873E+01 -.462E+02 0.270E+02 -.653E-01 0.272E+01 -.169E+01 -.255E-04 -.338E-04 -.351E-04
0.454E+02 0.159E+02 0.272E+02 -.479E+02 -.159E+02 -.292E+02 0.249E+01 -.673E-01 0.195E+01 0.166E-04 -.214E-04 0.207E-04
-.314E+02 0.223E+02 0.403E+02 0.327E+02 -.236E+02 -.429E+02 -.129E+01 0.125E+01 0.265E+01 0.547E-05 -.207E-04 0.569E-04
-.467E+02 0.433E+01 -.271E+02 0.487E+02 -.402E+01 0.293E+02 -.210E+01 -.220E+00 -.230E+01 0.119E-04 -.237E-04 -.433E-04
0.512E+02 -.110E+02 -.124E+02 -.543E+02 0.113E+02 0.124E+02 0.310E+01 -.382E+00 0.161E+00 0.600E-06 0.137E-04 0.304E-04
-.802E+01 -.196E+02 -.488E+02 0.929E+01 0.205E+02 0.517E+02 -.140E+01 -.103E+01 -.270E+01 -.370E-04 0.376E-04 0.837E-05
0.203E+02 -.376E+02 0.216E+02 -.227E+02 0.391E+02 -.220E+02 0.239E+01 -.174E+01 0.159E+00 0.925E-04 0.225E-04 0.161E-04
-.215E+02 -.211E+02 0.390E+02 0.231E+02 0.218E+02 -.419E+02 -.126E+01 -.641E+00 0.279E+01 -.360E-04 0.392E-04 0.653E-04
-.334E+02 -.288E+02 -.225E+02 0.352E+02 0.299E+02 0.251E+02 -.158E+01 -.106E+01 -.250E+01 -.911E-04 0.891E-05 -.837E-04
0.611E+02 -.860E+02 0.319E+02 -.657E+02 0.929E+02 -.353E+02 0.435E+01 -.665E+01 0.329E+01 -.137E-04 0.935E-04 0.371E-05
-----------------------------------------------------------------------------------------------
0.284E+02 -.296E+02 -.105E+02 -.142E-13 0.284E-13 -.711E-14 -.284E+02 0.296E+02 0.105E+02 0.126E-02 0.719E-03 0.759E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66839 2.35521 4.90321 0.055378 0.120973 -0.102309
5.20040 4.87517 4.04115 0.060277 -0.205763 -0.013524
3.19980 3.55812 6.81065 -0.034035 -0.069792 0.011535
3.41049 6.02815 5.77556 0.188928 -0.173018 0.213908
3.28078 2.28292 5.76914 0.008980 0.029883 0.039628
5.83927 3.40848 4.41360 -0.092361 0.123676 -0.098159
2.78549 5.12782 7.00651 -0.154566 0.019756 0.239963
5.31214 6.52379 4.00783 -0.106253 0.051416 -0.082927
3.30425 1.02366 6.55652 -0.004424 0.024422 0.051981
2.10708 2.31850 4.85566 -0.021290 0.015214 -0.050050
6.44218 2.82566 3.18940 0.034719 -0.028955 -0.031657
6.84440 3.52665 5.51264 -0.041711 0.090283 -0.035589
1.30651 5.31053 6.94275 -0.051629 -0.079318 0.190237
3.41605 5.59502 8.26741 -0.124577 -0.108857 0.120051
4.06313 7.35069 3.95497 -0.022829 -0.206396 -0.200804
5.93815 6.82986 2.70091 0.365632 0.091218 -0.115128
6.08058 7.01901 5.17556 0.211249 0.031044 0.009756
2.90176 6.76595 5.42711 -0.271487 0.274213 -0.146913
-----------------------------------------------------------------------------------
total drift: -0.006878 0.001673 0.001032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0919842601 eV
energy without entropy= -90.1048137215 energy(sigma->0) = -90.09626075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.232 2.975 0.005 4.212
3 1.236 2.976 0.005 4.216
4 1.245 2.966 0.010 4.222
5 0.672 0.958 0.306 1.937
6 0.669 0.952 0.305 1.926
7 0.676 0.969 0.306 1.951
8 0.683 0.968 0.209 1.859
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.793
User time (sec): 160.005
System time (sec): 0.788
Elapsed time (sec): 160.976
Maximum memory used (kb): 892096.
Average memory used (kb): N/A
Minor page faults: 155958
Major page faults: 0
Voluntary context switches: 3348