iterations/neb0_image02_iter24_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 2024.09.29 21:34:56
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 0.469 0.239 0.474- 5 1.64 6 1.65
2 0.548 0.476 0.373- 6 1.64 8 1.65
3 0.333 0.377 0.660- 5 1.65 7 1.65
4 0.283 0.640 0.607- 18 0.95 7 1.66
5 0.330 0.246 0.561- 10 1.49 9 1.50 1 1.64 3 1.65
6 0.598 0.331 0.432- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.270 0.518 0.719- 13 1.48 14 1.50 3 1.65 4 1.66
8 0.528 0.640 0.379- 16 1.47 17 1.47 15 1.52 2 1.65
9 0.321 0.122 0.645- 5 1.50
10 0.214 0.255 0.467- 5 1.49
11 0.671 0.250 0.330- 6 1.49
12 0.686 0.345 0.552- 6 1.50
13 0.125 0.497 0.737- 7 1.48
14 0.342 0.541 0.849- 7 1.50
15 0.387 0.689 0.355- 8 1.52
16 0.606 0.702 0.270- 8 1.47
17 0.565 0.686 0.514- 8 1.47
18 0.334 0.719 0.608- 4 0.95
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)
0.468947270 0.238525870 0.474397930
0.547668550 0.476116630 0.373125830
0.332875240 0.377416420 0.660245450
0.283181960 0.639579000 0.606894200
0.329677870 0.245926490 0.561448780
0.598221060 0.331044190 0.431714950
0.270404720 0.518202920 0.718763210
0.528409580 0.639938100 0.378626280
0.320852450 0.122345640 0.645122290
0.214105120 0.254517090 0.467049410
0.670878030 0.249566370 0.329605760
0.686410560 0.345368200 0.552490580
0.124868050 0.496709350 0.736542120
0.341884160 0.540723900 0.848689920
0.386869850 0.689473130 0.354580990
0.606026820 0.702129840 0.270259560
0.564742180 0.685538480 0.513741860
0.334062680 0.719396350 0.607758850
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)
0.46894727 0.23852587 0.47439793
0.54766855 0.47611663 0.37312583
0.33287524 0.37741642 0.66024545
0.28318196 0.63957900 0.60689420
0.32967787 0.24592649 0.56144878
0.59822106 0.33104419 0.43171495
0.27040472 0.51820292 0.71876321
0.52840958 0.63993810 0.37862628
0.32085245 0.12234564 0.64512229
0.21410512 0.25451709 0.46704941
0.67087803 0.24956637 0.32960576
0.68641056 0.34536820 0.55249058
0.12486805 0.49670935 0.73654212
0.34188416 0.54072390 0.84868992
0.38686985 0.68947313 0.35458099
0.60602682 0.70212984 0.27025956
0.56474218 0.68553848 0.51374186
0.33406268 0.71939635 0.60775885
position of ions in cartesian coordinates (Angst):
4.68947270 2.38525870 4.74397930
5.47668550 4.76116630 3.73125830
3.32875240 3.77416420 6.60245450
2.83181960 6.39579000 6.06894200
3.29677870 2.45926490 5.61448780
5.98221060 3.31044190 4.31714950
2.70404720 5.18202920 7.18763210
5.28409580 6.39938100 3.78626280
3.20852450 1.22345640 6.45122290
2.14105120 2.54517090 4.67049410
6.70878030 2.49566370 3.29605760
6.86410560 3.45368200 5.52490580
1.24868050 4.96709350 7.36542120
3.41884160 5.40723900 8.48689920
3.86869850 6.89473130 3.54580990
6.06026820 7.02129840 2.70259560
5.64742180 6.85538480 5.13741860
3.34062680 7.19396350 6.07758850
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3672905E+03 (-0.1429470E+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 = 896.47260171
-Hartree energ DENC = -2691.14182493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86042922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00338325
eigenvalues EBANDS = -270.62215247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.29048827 eV
energy without entropy = 367.29387152 energy(sigma->0) = 367.29161602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630444E+03 (-0.3486114E+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 = 896.47260171
-Hartree energ DENC = -2691.14182493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86042922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00362859
eigenvalues EBANDS = -633.67361186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.24604072 eV
energy without entropy = 4.24241213 energy(sigma->0) = 4.24483119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9978426E+02 (-0.9944705E+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 = 896.47260171
-Hartree energ DENC = -2691.14182493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86042922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01998347
eigenvalues EBANDS = -733.47422300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53821554 eV
energy without entropy = -95.55819901 energy(sigma->0) = -95.54487669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4515210E+01 (-0.4505125E+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 = 896.47260171
-Hartree energ DENC = -2691.14182493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86042922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03472660
eigenvalues EBANDS = -738.00417656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05342597 eV
energy without entropy = -100.08815258 energy(sigma->0) = -100.06500151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8608302E-01 (-0.8603921E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6864976 magnetization
Broyden mixing:
rms(total) = 0.22172E+01 rms(broyden)= 0.22161E+01
rms(prec ) = 0.27302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2691.14182493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86042922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03410912
eigenvalues EBANDS = -738.08964210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13950900 eV
energy without entropy = -100.17361812 energy(sigma->0) = -100.15087870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8657753E+01 (-0.3097829E+01)
number of electron 49.9999983 magnetization
augmentation part 2.1245727 magnetization
Broyden mixing:
rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2794.18125179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61440410
PAW double counting = 3091.36056056 -3029.78521892
entropy T*S EENTRO = 0.02094438
eigenvalues EBANDS = -631.61894747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48175623 eV
energy without entropy = -91.50270060 energy(sigma->0) = -91.48873769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8119184E+00 (-0.1848582E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0343008 magnetization
Broyden mixing:
rms(total) = 0.48151E+00 rms(broyden)= 0.48145E+00
rms(prec ) = 0.58978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
1.1518 1.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2820.23402761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68856098
PAW double counting = 4699.29509692 -4637.84290287
entropy T*S EENTRO = 0.02075356
eigenvalues EBANDS = -606.70507173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66983786 eV
energy without entropy = -90.69059142 energy(sigma->0) = -90.67675571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3847642E+00 (-0.5541096E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0575470 magnetization
Broyden mixing:
rms(total) = 0.17176E+00 rms(broyden)= 0.17175E+00
rms(prec ) = 0.23478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1982 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2834.95107070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89853599
PAW double counting = 5376.87123441 -5315.42168253
entropy T*S EENTRO = 0.01974294
eigenvalues EBANDS = -592.80958668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28507367 eV
energy without entropy = -90.30481661 energy(sigma->0) = -90.29165465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9295360E-01 (-0.1460167E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0607681 magnetization
Broyden mixing:
rms(total) = 0.43945E-01 rms(broyden)= 0.43922E-01
rms(prec ) = 0.87787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
2.3478 1.1046 1.1046 1.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2851.42957584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95504919
PAW double counting = 5681.89522947 -5620.50498964
entropy T*S EENTRO = 0.01958170
eigenvalues EBANDS = -577.23516787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19212007 eV
energy without entropy = -90.21170178 energy(sigma->0) = -90.19864731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6999040E-02 (-0.4168803E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0508632 magnetization
Broyden mixing:
rms(total) = 0.30769E-01 rms(broyden)= 0.30757E-01
rms(prec ) = 0.54793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
2.2718 2.2718 0.9127 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2859.95692464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30940117
PAW double counting = 5712.59529099 -5651.21880291
entropy T*S EENTRO = 0.01966353
eigenvalues EBANDS = -569.04150209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18512103 eV
energy without entropy = -90.20478456 energy(sigma->0) = -90.19167554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3690758E-02 (-0.6459033E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0524596 magnetization
Broyden mixing:
rms(total) = 0.14758E-01 rms(broyden)= 0.14757E-01
rms(prec ) = 0.33761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.6448 2.0233 1.0727 1.0727 1.2085 1.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2861.60764683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28857066
PAW double counting = 5665.21419862 -5603.80722632
entropy T*S EENTRO = 0.01957191
eigenvalues EBANDS = -567.40403274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18881179 eV
energy without entropy = -90.20838370 energy(sigma->0) = -90.19533576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3308144E-02 (-0.6082389E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0562231 magnetization
Broyden mixing:
rms(total) = 0.12063E-01 rms(broyden)= 0.12054E-01
rms(prec ) = 0.22929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.7231 2.5132 0.9419 1.1243 1.1243 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2864.01241039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35447961
PAW double counting = 5660.87909215 -5599.45891234
entropy T*S EENTRO = 0.01947213
eigenvalues EBANDS = -565.08159399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19211994 eV
energy without entropy = -90.21159206 energy(sigma->0) = -90.19861064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2750249E-02 (-0.1005889E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0556727 magnetization
Broyden mixing:
rms(total) = 0.72341E-02 rms(broyden)= 0.72336E-02
rms(prec ) = 0.14841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6862
3.5650 2.4239 2.1495 0.9413 1.0910 1.0910 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2864.95020704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34443224
PAW double counting = 5644.23247289 -5582.80836236
entropy T*S EENTRO = 0.01949353
eigenvalues EBANDS = -564.14045235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19487018 eV
energy without entropy = -90.21436371 energy(sigma->0) = -90.20136803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3355708E-02 (-0.1761375E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0539242 magnetization
Broyden mixing:
rms(total) = 0.59902E-02 rms(broyden)= 0.59860E-02
rms(prec ) = 0.95501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
4.4146 2.5631 2.3174 1.1400 1.1400 1.0364 0.8952 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.52506522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38162283
PAW double counting = 5655.59637227 -5594.17268281
entropy T*S EENTRO = 0.01945853
eigenvalues EBANDS = -562.60568440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19822589 eV
energy without entropy = -90.21768442 energy(sigma->0) = -90.20471207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2210887E-02 (-0.4563560E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0536402 magnetization
Broyden mixing:
rms(total) = 0.32882E-02 rms(broyden)= 0.32868E-02
rms(prec ) = 0.53565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7388
5.0453 2.6712 2.2623 1.0546 1.0546 1.3054 1.0918 1.0918 0.9056 0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.84572814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38336245
PAW double counting = 5655.80183713 -5594.37928111
entropy T*S EENTRO = 0.01939956
eigenvalues EBANDS = -562.28777958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20043678 eV
energy without entropy = -90.21983634 energy(sigma->0) = -90.20690330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1202161E-02 (-0.4111005E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0548181 magnetization
Broyden mixing:
rms(total) = 0.32431E-02 rms(broyden)= 0.32405E-02
rms(prec ) = 0.46461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8274
5.8333 2.9402 2.4868 1.7766 1.1099 1.1099 1.0121 1.0121 0.8993 0.9603
0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.82523440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37379167
PAW double counting = 5652.23159353 -5590.80630793
entropy T*S EENTRO = 0.01937449
eigenvalues EBANDS = -562.30260920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20163894 eV
energy without entropy = -90.22101343 energy(sigma->0) = -90.20809710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9232387E-03 (-0.1100301E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0550639 magnetization
Broyden mixing:
rms(total) = 0.25953E-02 rms(broyden)= 0.25951E-02
rms(prec ) = 0.34063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8062
6.2606 2.9361 2.4012 2.0373 0.9742 0.9742 1.0846 1.0846 1.0482 1.0482
0.8596 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.90468489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37269672
PAW double counting = 5653.23923850 -5591.81384040
entropy T*S EENTRO = 0.01937023
eigenvalues EBANDS = -562.22309525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20256218 eV
energy without entropy = -90.22193241 energy(sigma->0) = -90.20901892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2262606E-03 (-0.8138803E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0547076 magnetization
Broyden mixing:
rms(total) = 0.81594E-03 rms(broyden)= 0.81394E-03
rms(prec ) = 0.12690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9231
6.9701 3.5984 2.5049 2.3075 1.4866 1.0048 1.0048 1.0939 1.0939 1.0541
1.0541 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.90139111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37213747
PAW double counting = 5654.16315690 -5592.73796449
entropy T*S EENTRO = 0.01937347
eigenvalues EBANDS = -562.22585358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20278844 eV
energy without entropy = -90.22216191 energy(sigma->0) = -90.20924626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2642263E-03 (-0.3145923E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0545869 magnetization
Broyden mixing:
rms(total) = 0.44593E-03 rms(broyden)= 0.44553E-03
rms(prec ) = 0.61713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9344
7.3346 3.9814 2.6832 2.2824 1.8010 0.9725 0.9725 1.0697 1.0697 1.0752
1.0752 0.9720 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.89521618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37188014
PAW double counting = 5655.53898411 -5594.11380401
entropy T*S EENTRO = 0.01936184
eigenvalues EBANDS = -562.23201146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20305267 eV
energy without entropy = -90.22241450 energy(sigma->0) = -90.20950661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6059933E-04 (-0.9105719E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0544182 magnetization
Broyden mixing:
rms(total) = 0.73151E-03 rms(broyden)= 0.73139E-03
rms(prec ) = 0.91157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
7.5966 4.1268 2.7181 2.1864 1.7585 1.0073 1.0073 1.4486 1.1520 1.1520
1.1127 1.1127 0.9275 0.9275 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.91955972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37355079
PAW double counting = 5656.05004559 -5594.62540139
entropy T*S EENTRO = 0.01936582
eigenvalues EBANDS = -562.20886726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20311326 eV
energy without entropy = -90.22247909 energy(sigma->0) = -90.20956854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.3930244E-04 (-0.5584589E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0543888 magnetization
Broyden mixing:
rms(total) = 0.56030E-03 rms(broyden)= 0.56026E-03
rms(prec ) = 0.70826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9344
7.6860 4.4871 2.7086 2.4262 2.1208 1.6958 0.9905 0.9905 1.1098 1.1098
1.0627 1.0627 0.9420 0.9420 0.8077 0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.90739890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37301117
PAW double counting = 5655.06305959 -5593.63852066
entropy T*S EENTRO = 0.01936928
eigenvalues EBANDS = -562.22042596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20315257 eV
energy without entropy = -90.22252185 energy(sigma->0) = -90.20960899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1249731E-04 (-0.3899989E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0544704 magnetization
Broyden mixing:
rms(total) = 0.32913E-03 rms(broyden)= 0.32902E-03
rms(prec ) = 0.41476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
7.7561 4.6148 2.7009 2.7009 1.9701 1.8799 0.9937 0.9937 1.0274 1.0274
1.0603 1.0603 1.0362 1.0362 0.9390 0.9390 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.89342318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37226959
PAW double counting = 5654.53154944 -5593.10684689
entropy T*S EENTRO = 0.01936651
eigenvalues EBANDS = -562.23383344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20316506 eV
energy without entropy = -90.22253157 energy(sigma->0) = -90.20962057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3261936E-05 (-0.2304140E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0544704 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.47260171
-Hartree energ DENC = -2866.88936925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37205118
PAW double counting = 5654.41943131 -5592.99465363
entropy T*S EENTRO = 0.01936129
eigenvalues EBANDS = -562.23774214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20316833 eV
energy without entropy = -90.22252962 energy(sigma->0) = -90.20962209
--------------------------------------------------------------------------------------------------------
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 -79.5836 2 -79.7500 3 -79.6087 4 -79.7080 5 -93.1129
6 -93.1143 7 -93.0597 8 -92.7674 9 -39.6620 10 -39.6148
11 -39.5478 12 -39.5089 13 -39.4970 14 -39.6592 15 -39.4401
16 -39.7725 17 -39.8963 18 -44.3720
E-fermi : -5.7138 XC(G=0): -2.6492 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2272 2.00000
2 -24.0114 2.00000
3 -23.6482 2.00000
4 -23.2811 2.00000
5 -14.0931 2.00000
6 -13.5603 2.00000
7 -12.7351 2.00000
8 -11.6247 2.00000
9 -10.5230 2.00000
10 -9.8330 2.00000
11 -9.3834 2.00000
12 -9.2841 2.00000
13 -8.9424 2.00000
14 -8.5069 2.00000
15 -8.4754 2.00000
16 -8.1669 2.00000
17 -7.8555 2.00000
18 -7.4812 2.00000
19 -7.1151 2.00000
20 -6.8797 2.00000
21 -6.8299 2.00000
22 -6.4442 2.00000
23 -6.2584 2.00081
24 -6.0765 2.02783
25 -5.8701 1.97052
26 -0.0632 0.00000
27 0.0727 0.00000
28 0.5683 0.00000
29 0.6447 0.00000
30 0.7218 0.00000
31 1.1864 0.00000
32 1.3368 0.00000
33 1.5267 0.00000
34 1.6057 0.00000
35 1.8061 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2277 2.00000
2 -24.0118 2.00000
3 -23.6487 2.00000
4 -23.2816 2.00000
5 -14.0934 2.00000
6 -13.5606 2.00000
7 -12.7355 2.00000
8 -11.6252 2.00000
9 -10.5225 2.00000
10 -9.8328 2.00000
11 -9.3860 2.00000
12 -9.2844 2.00000
13 -8.9425 2.00000
14 -8.5071 2.00000
15 -8.4750 2.00000
16 -8.1672 2.00000
17 -7.8568 2.00000
18 -7.4818 2.00000
19 -7.1170 2.00000
20 -6.8808 2.00000
21 -6.8316 2.00000
22 -6.4460 2.00000
23 -6.2598 2.00078
24 -6.0710 2.02995
25 -5.8755 1.98439
26 -0.0386 0.00000
27 0.2064 0.00000
28 0.5386 0.00000
29 0.6992 0.00000
30 0.7426 0.00000
31 0.9726 0.00000
32 1.3255 0.00000
33 1.4024 0.00000
34 1.6503 0.00000
35 1.7043 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2278 2.00000
2 -24.0119 2.00000
3 -23.6486 2.00000
4 -23.2816 2.00000
5 -14.0924 2.00000
6 -13.5605 2.00000
7 -12.7379 2.00000
8 -11.6253 2.00000
9 -10.5196 2.00000
10 -9.8325 2.00000
11 -9.3837 2.00000
12 -9.2881 2.00000
13 -8.9420 2.00000
14 -8.5083 2.00000
15 -8.4784 2.00000
16 -8.1684 2.00000
17 -7.8583 2.00000
18 -7.4805 2.00000
19 -7.1166 2.00000
20 -6.8776 2.00000
21 -6.8261 2.00000
22 -6.4502 2.00000
23 -6.2565 2.00085
24 -6.0774 2.02748
25 -5.8650 1.95584
26 -0.0544 0.00000
27 0.1073 0.00000
28 0.4725 0.00000
29 0.6504 0.00000
30 0.9374 0.00000
31 1.0010 0.00000
32 1.1411 0.00000
33 1.5061 0.00000
34 1.5775 0.00000
35 1.6733 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2278 2.00000
2 -24.0119 2.00000
3 -23.6486 2.00000
4 -23.2815 2.00000
5 -14.0934 2.00000
6 -13.5604 2.00000
7 -12.7356 2.00000
8 -11.6254 2.00000
9 -10.5227 2.00000
10 -9.8336 2.00000
11 -9.3847 2.00000
12 -9.2846 2.00000
13 -8.9423 2.00000
14 -8.5062 2.00000
15 -8.4758 2.00000
16 -8.1682 2.00000
17 -7.8563 2.00000
18 -7.4820 2.00000
19 -7.1177 2.00000
20 -6.8777 2.00000
21 -6.8309 2.00000
22 -6.4453 2.00000
23 -6.2597 2.00078
24 -6.0776 2.02741
25 -5.8714 1.97379
26 -0.0421 0.00000
27 0.2149 0.00000
28 0.4775 0.00000
29 0.6927 0.00000
30 0.7224 0.00000
31 1.0613 0.00000
32 1.2802 0.00000
33 1.4348 0.00000
34 1.5861 0.00000
35 1.6992 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2276 2.00000
2 -24.0119 2.00000
3 -23.6487 2.00000
4 -23.2815 2.00000
5 -14.0924 2.00000
6 -13.5605 2.00000
7 -12.7379 2.00000
8 -11.6252 2.00000
9 -10.5189 2.00000
10 -9.8319 2.00000
11 -9.3858 2.00000
12 -9.2880 2.00000
13 -8.9415 2.00000
14 -8.5078 2.00000
15 -8.4778 2.00000
16 -8.1680 2.00000
17 -7.8591 2.00000
18 -7.4803 2.00000
19 -7.1174 2.00000
20 -6.8782 2.00000
21 -6.8269 2.00000
22 -6.4511 2.00000
23 -6.2572 2.00083
24 -6.0709 2.03000
25 -5.8697 1.96939
26 -0.0371 0.00000
27 0.1919 0.00000
28 0.5775 0.00000
29 0.6531 0.00000
30 0.8538 0.00000
31 1.0623 0.00000
32 1.1987 0.00000
33 1.2815 0.00000
34 1.5500 0.00000
35 1.6286 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2275 2.00000
2 -24.0118 2.00000
3 -23.6486 2.00000
4 -23.2817 2.00000
5 -14.0924 2.00000
6 -13.5604 2.00000
7 -12.7379 2.00000
8 -11.6255 2.00000
9 -10.5192 2.00000
10 -9.8329 2.00000
11 -9.3844 2.00000
12 -9.2883 2.00000
13 -8.9413 2.00000
14 -8.5069 2.00000
15 -8.4785 2.00000
16 -8.1690 2.00000
17 -7.8586 2.00000
18 -7.4807 2.00000
19 -7.1179 2.00000
20 -6.8751 2.00000
21 -6.8262 2.00000
22 -6.4505 2.00000
23 -6.2571 2.00083
24 -6.0775 2.02746
25 -5.8650 1.95593
26 -0.0022 0.00000
27 0.1571 0.00000
28 0.4720 0.00000
29 0.6951 0.00000
30 0.8375 0.00000
31 1.0195 0.00000
32 1.1467 0.00000
33 1.4262 0.00000
34 1.5007 0.00000
35 1.6810 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2277 2.00000
2 -24.0118 2.00000
3 -23.6486 2.00000
4 -23.2816 2.00000
5 -14.0934 2.00000
6 -13.5605 2.00000
7 -12.7356 2.00000
8 -11.6254 2.00000
9 -10.5220 2.00000
10 -9.8330 2.00000
11 -9.3866 2.00000
12 -9.2845 2.00000
13 -8.9417 2.00000
14 -8.5057 2.00000
15 -8.4750 2.00000
16 -8.1679 2.00000
17 -7.8571 2.00000
18 -7.4819 2.00000
19 -7.1188 2.00000
20 -6.8781 2.00000
21 -6.8315 2.00000
22 -6.4464 2.00000
23 -6.2605 2.00077
24 -6.0712 2.02985
25 -5.8758 1.98519
26 -0.0261 0.00000
27 0.3054 0.00000
28 0.5979 0.00000
29 0.6413 0.00000
30 0.8627 0.00000
31 0.9747 0.00000
32 1.2054 0.00000
33 1.2964 0.00000
34 1.4906 0.00000
35 1.6104 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2274 2.00000
2 -24.0113 2.00000
3 -23.6482 2.00000
4 -23.2812 2.00000
5 -14.0922 2.00000
6 -13.5602 2.00000
7 -12.7377 2.00000
8 -11.6250 2.00000
9 -10.5182 2.00000
10 -9.8320 2.00000
11 -9.3861 2.00000
12 -9.2879 2.00000
13 -8.9405 2.00000
14 -8.5061 2.00000
15 -8.4772 2.00000
16 -8.1684 2.00000
17 -7.8590 2.00000
18 -7.4798 2.00000
19 -7.1186 2.00000
20 -6.8753 2.00000
21 -6.8259 2.00000
22 -6.4512 2.00000
23 -6.2573 2.00083
24 -6.0707 2.03004
25 -5.8694 1.96844
26 0.0053 0.00000
27 0.2321 0.00000
28 0.5866 0.00000
29 0.5995 0.00000
30 0.9507 0.00000
31 1.1356 0.00000
32 1.1713 0.00000
33 1.3257 0.00000
34 1.5122 0.00000
35 1.5771 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
13.662 -16.738 -0.047 -0.021 0.006 0.059 0.027 -0.007
-16.738 20.537 0.060 0.027 -0.007 -0.075 -0.034 0.009
-0.047 0.060 -10.231 0.012 -0.037 12.635 -0.016 0.050
-0.021 0.027 0.012 -10.230 0.060 -0.016 12.634 -0.080
0.006 -0.007 -0.037 0.060 -10.322 0.050 -0.080 12.757
0.059 -0.075 12.635 -0.016 0.050 -15.523 0.021 -0.067
0.027 -0.034 -0.016 12.634 -0.080 0.021 -15.521 0.108
-0.007 0.009 0.050 -0.080 12.757 -0.067 0.108 -15.687
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.163 0.073 -0.018 0.066 0.030 -0.007
0.570 0.140 0.153 0.070 -0.019 0.030 0.014 -0.003
0.163 0.153 2.270 -0.020 0.072 0.284 -0.015 0.051
0.073 0.070 -0.020 2.284 -0.119 -0.015 0.285 -0.083
-0.018 -0.019 0.072 -0.119 2.454 0.051 -0.083 0.409
0.066 0.030 0.284 -0.015 0.051 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.007 -0.003 0.051 -0.083 0.409 0.014 -0.023 0.076
------------------------ 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 -51.61904 1075.27861 -127.18905 -60.63846 -44.11468 -591.43806
Hartree 718.79552 1459.71700 688.38187 -60.50550 -24.53130 -433.22558
E(xc) -204.24574 -203.23098 -204.39446 0.08376 -0.02289 -0.29297
Local -1254.36124 -3076.15322 -1157.26201 130.34052 67.38355 1014.35957
n-local 15.54170 15.45727 15.77789 -0.59476 -0.98861 -0.02814
augment 7.84580 6.00156 8.36015 -0.53947 0.17404 0.32041
Kinetic 757.77614 710.88461 765.58465 -6.18089 3.03046 9.42515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7338071 -4.5121017 -3.2079008 1.9652025 0.9305774 -0.8796088
in kB -4.3800438 -7.2291870 -5.1396259 3.1486029 1.4909500 -1.4092893
external PRESSURE = -5.5829522 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.187E+03 0.629E+02 0.360E+02 -.206E+03 -.716E+02 -.253E+01 0.193E+02 0.882E+01 -.186E-04 -.646E-03 -.769E-04
-.584E+02 -.427E+02 0.134E+03 0.524E+02 0.387E+02 -.147E+03 0.604E+01 0.378E+01 0.127E+02 0.118E-03 0.360E-04 -.338E-03
0.199E+02 0.519E+02 -.133E+03 -.737E+01 -.536E+02 0.141E+03 -.125E+02 0.164E+01 -.860E+01 -.175E-03 -.260E-03 0.557E-04
0.966E+02 -.138E+03 0.268E+02 -.119E+03 0.125E+03 -.499E+02 0.213E+02 0.113E+02 0.233E+02 -.277E-03 0.729E-03 -.204E-03
0.117E+03 0.133E+03 -.433E+01 -.120E+03 -.135E+03 0.378E+01 0.255E+01 0.206E+01 0.593E+00 -.166E-03 -.645E-03 -.198E-03
-.165E+03 0.580E+02 0.247E+02 0.168E+03 -.605E+02 -.235E+02 -.343E+01 0.222E+01 -.106E+01 0.251E-03 -.200E-03 0.235E-05
0.776E+02 -.386E+02 -.150E+03 -.802E+02 0.386E+02 0.153E+03 0.262E+01 -.266E-01 -.361E+01 -.264E-03 0.953E-03 -.136E-03
-.248E+02 -.140E+03 0.479E+02 0.248E+02 0.145E+03 -.477E+02 -.722E+00 -.474E+01 -.421E+00 -.114E-04 0.318E-03 0.223E-04
0.119E+02 0.420E+02 -.256E+02 -.121E+02 -.445E+02 0.273E+02 0.187E+00 0.258E+01 -.175E+01 -.331E-04 -.945E-04 -.936E-05
0.443E+02 0.130E+02 0.281E+02 -.467E+02 -.128E+02 -.300E+02 0.241E+01 -.177E+00 0.199E+01 -.296E-04 -.655E-04 0.196E-04
-.335E+02 0.272E+02 0.323E+02 0.350E+02 -.286E+02 -.345E+02 -.153E+01 0.177E+01 0.210E+01 0.415E-04 -.817E-04 -.280E-04
-.424E+02 0.341E+01 -.307E+02 0.440E+02 -.294E+01 0.330E+02 -.181E+01 -.224E+00 -.248E+01 0.719E-04 -.295E-04 0.439E-04
0.491E+02 0.129E+01 -.197E+02 -.523E+02 -.171E+01 0.202E+02 0.315E+01 0.464E+00 -.365E+00 -.649E-04 0.279E-04 0.217E-04
-.112E+02 -.113E+02 -.468E+02 0.126E+02 0.119E+02 0.493E+02 -.147E+01 -.391E+00 -.270E+01 0.193E-05 0.589E-04 0.719E-04
0.273E+02 -.257E+02 0.233E+02 -.297E+02 0.262E+02 -.237E+02 0.276E+01 -.101E+01 0.462E+00 0.463E-05 0.778E-04 0.287E-04
-.227E+02 -.263E+02 0.316E+02 0.248E+02 0.277E+02 -.342E+02 -.164E+01 -.138E+01 0.241E+01 0.120E-04 0.752E-04 -.304E-04
-.237E+02 -.288E+02 -.254E+02 0.247E+02 0.300E+02 0.287E+02 -.772E+00 -.953E+00 -.293E+01 -.250E-04 0.723E-04 0.319E-04
-.391E+02 -.939E+02 -.538E+01 0.445E+02 0.102E+03 0.548E+01 -.474E+01 -.772E+01 0.158E+00 -.288E-03 -.359E-03 -.253E-05
-----------------------------------------------------------------------------------------------
-.984E+01 -.284E+02 -.286E+02 0.284E-13 0.000E+00 0.103E-12 0.983E+01 0.284E+02 0.286E+02 -.852E-03 -.331E-04 -.725E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68947 2.38526 4.74398 -0.162127 0.030007 0.048636
5.47669 4.76117 3.73126 0.057214 -0.156274 -0.055995
3.32875 3.77416 6.60245 0.036788 -0.038574 -0.108159
2.83182 6.39579 6.06894 -0.763251 -1.187616 0.191449
3.29678 2.45926 5.61449 -0.004393 0.101261 0.044518
5.98221 3.31044 4.31715 0.102813 -0.249551 0.146120
2.70405 5.18203 7.18763 0.008950 -0.039200 -0.143307
5.28410 6.39938 3.78626 -0.755738 -0.030503 -0.204462
3.20852 1.22346 6.45122 0.033450 0.102036 -0.050852
2.14105 2.54517 4.67049 0.053350 0.010394 0.057430
6.70878 2.49566 3.29606 -0.107336 0.308566 -0.087721
6.86411 3.45368 5.52491 -0.139380 0.241600 -0.150161
1.24868 4.96709 7.36542 -0.085692 0.045423 0.084095
3.41884 5.40724 8.48690 -0.060663 0.215571 -0.226388
3.86870 6.89473 3.54581 0.311450 -0.447690 0.032745
6.06027 7.02130 2.70260 0.444376 0.093731 -0.122547
5.64742 6.85538 5.13742 0.301975 0.237039 0.291513
3.34063 7.19396 6.07759 0.728212 0.763781 0.253085
-----------------------------------------------------------------------------------
total drift: -0.011381 0.010038 0.002440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2031683266 eV
energy without entropy= -90.2225296172 energy(sigma->0) = -90.20962209
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.230 2.975 0.004 4.210
3 1.234 2.976 0.004 4.214
4 1.237 2.972 0.010 4.218
5 0.670 0.951 0.304 1.925
6 0.668 0.948 0.303 1.918
7 0.669 0.949 0.298 1.916
8 0.686 0.980 0.205 1.870
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.154
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.148
16 0.153 0.001 0.000 0.154
17 0.154 0.001 0.000 0.154
18 0.159 0.007 0.000 0.166
--------------------------------------------------
tot 9.15 15.73 1.13 26.02
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.297
User time (sec): 159.053
System time (sec): 1.244
Elapsed time (sec): 160.398
Maximum memory used (kb): 888688.
Average memory used (kb): N/A
Minor page faults: 171036
Major page faults: 0
Voluntary context switches: 3176