./iterations/neb0_image03_iter174_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 04:36:15
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 0.460 0.261 0.494- 6 1.64 5 1.64
2 0.529 0.493 0.373- 6 1.64 8 1.64
3 0.308 0.350 0.701- 7 1.64 5 1.65
4 0.324 0.609 0.618- 18 0.97 7 1.66
5 0.325 0.236 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.350 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.262 0.504 0.731- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.558 0.655 0.364- 17 1.49 16 1.49 15 1.49 2 1.64
9 0.338 0.103 0.649- 5 1.49
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.272 0.319- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.516 0.728- 7 1.50
14 0.320 0.537 0.865- 7 1.49
15 0.432 0.725 0.326- 8 1.49
16 0.661 0.681 0.259- 8 1.49
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.659 0.566- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460168680 0.261145000 0.493519310
0.529485490 0.493406900 0.372998110
0.307873370 0.349902780 0.700535890
0.324320540 0.608997590 0.618182080
0.324890940 0.235568780 0.582386960
0.583255140 0.349915540 0.431901420
0.262400130 0.504328510 0.731266640
0.557803530 0.655080220 0.363817660
0.338321240 0.102735090 0.648511130
0.205927320 0.239688310 0.491991540
0.639717480 0.271839560 0.319386910
0.683488760 0.374892950 0.539041910
0.113127600 0.515675810 0.727935170
0.319752260 0.536948790 0.864690340
0.431811430 0.725034880 0.326088250
0.660544190 0.680704990 0.259377010
0.607784030 0.707755690 0.493543460
0.259414090 0.658896650 0.565884020
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)
0.46016868 0.26114500 0.49351931
0.52948549 0.49340690 0.37299811
0.30787337 0.34990278 0.70053589
0.32432054 0.60899759 0.61818208
0.32489094 0.23556878 0.58238696
0.58325514 0.34991554 0.43190142
0.26240013 0.50432851 0.73126664
0.55780353 0.65508022 0.36381766
0.33832124 0.10273509 0.64851113
0.20592732 0.23968831 0.49199154
0.63971748 0.27183956 0.31938691
0.68348876 0.37489295 0.53904191
0.11312760 0.51567581 0.72793517
0.31975226 0.53694879 0.86469034
0.43181143 0.72503488 0.32608825
0.66054419 0.68070499 0.25937701
0.60778403 0.70775569 0.49354346
0.25941409 0.65889665 0.56588402
position of ions in cartesian coordinates (Angst):
4.60168680 2.61145000 4.93519310
5.29485490 4.93406900 3.72998110
3.07873370 3.49902780 7.00535890
3.24320540 6.08997590 6.18182080
3.24890940 2.35568780 5.82386960
5.83255140 3.49915540 4.31901420
2.62400130 5.04328510 7.31266640
5.57803530 6.55080220 3.63817660
3.38321240 1.02735090 6.48511130
2.05927320 2.39688310 4.91991540
6.39717480 2.71839560 3.19386910
6.83488760 3.74892950 5.39041910
1.13127600 5.15675810 7.27935170
3.19752260 5.36948790 8.64690340
4.31811430 7.25034880 3.26088250
6.60544190 6.80704990 2.59377010
6.07784030 7.07755690 4.93543460
2.59414090 6.58896650 5.65884020
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4067 (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) : 0.3641749E+03 (-0.1432296E+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 = 879.10522719
-Hartree energ DENC = -2673.90110824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80820668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00189085
eigenvalues EBANDS = -273.56038724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.17486553 eV
energy without entropy = 364.17675638 energy(sigma->0) = 364.17549581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3639647E+03 (-0.3538697E+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 = 879.10522719
-Hartree energ DENC = -2673.90110824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80820668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00462173
eigenvalues EBANDS = -637.53164696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.21011839 eV
energy without entropy = 0.20549666 energy(sigma->0) = 0.20857781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9630003E+02 (-0.9599252E+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 = 879.10522719
-Hartree energ DENC = -2673.90110824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80820668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02483548
eigenvalues EBANDS = -733.85188764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08990853 eV
energy without entropy = -96.11474402 energy(sigma->0) = -96.09818703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4163536E+01 (-0.4152407E+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 = 879.10522719
-Hartree energ DENC = -2673.90110824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80820668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02865196
eigenvalues EBANDS = -738.01923998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25344440 eV
energy without entropy = -100.28209636 energy(sigma->0) = -100.26299505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8133002E-01 (-0.8129192E-01)
number of electron 50.0000129 magnetization
augmentation part 2.6704068 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22193E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2673.90110824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80820668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02831386
eigenvalues EBANDS = -738.10023191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33477442 eV
energy without entropy = -100.36308829 energy(sigma->0) = -100.34421238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8618130E+01 (-0.3095712E+01)
number of electron 50.0000110 magnetization
augmentation part 2.1090843 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2777.25950471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55559134
PAW double counting = 3102.09348677 -3040.50483584
entropy T*S EENTRO = 0.03246509
eigenvalues EBANDS = -631.37422552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71664448 eV
energy without entropy = -91.74910958 energy(sigma->0) = -91.72746618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8421277E+00 (-0.1802488E+00)
number of electron 50.0000108 magnetization
augmentation part 2.0226385 magnetization
Broyden mixing:
rms(total) = 0.48431E+00 rms(broyden)= 0.48423E+00
rms(prec ) = 0.59311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
1.1308 1.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2804.00256219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66021315
PAW double counting = 4723.71879229 -4662.24061401
entropy T*S EENTRO = 0.03158709
eigenvalues EBANDS = -605.78231150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87451678 eV
energy without entropy = -90.90610387 energy(sigma->0) = -90.88504581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3978356E+00 (-0.5456239E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0439402 magnetization
Broyden mixing:
rms(total) = 0.16902E+00 rms(broyden)= 0.16901E+00
rms(prec ) = 0.23404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
2.1702 1.1032 1.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2819.59424570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91512229
PAW double counting = 5443.11699661 -5381.64249602
entropy T*S EENTRO = 0.02741583
eigenvalues EBANDS = -591.03985260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47668121 eV
energy without entropy = -90.50409703 energy(sigma->0) = -90.48581982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9630070E-01 (-0.1372289E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0488308 magnetization
Broyden mixing:
rms(total) = 0.44133E-01 rms(broyden)= 0.44106E-01
rms(prec ) = 0.90835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.3350 1.1400 1.1400 1.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2835.60366597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93230075
PAW double counting = 5736.35398865 -5674.93370720
entropy T*S EENTRO = 0.02593232
eigenvalues EBANDS = -575.89560744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38038051 eV
energy without entropy = -90.40631283 energy(sigma->0) = -90.38902462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7726493E-02 (-0.4155080E-02)
number of electron 50.0000108 magnetization
augmentation part 2.0386336 magnetization
Broyden mixing:
rms(total) = 0.33240E-01 rms(broyden)= 0.33227E-01
rms(prec ) = 0.60962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
2.2791 2.2791 0.9695 1.1945 1.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2843.41906216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26633426
PAW double counting = 5769.87782668 -5708.47333388
entropy T*S EENTRO = 0.02623535
eigenvalues EBANDS = -568.39103264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37265402 eV
energy without entropy = -90.39888937 energy(sigma->0) = -90.38139913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5285332E-02 (-0.1438594E-02)
number of electron 50.0000108 magnetization
augmentation part 2.0456009 magnetization
Broyden mixing:
rms(total) = 0.18729E-01 rms(broyden)= 0.18714E-01
rms(prec ) = 0.37366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.5180 2.2570 1.0206 1.0206 1.1177 1.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2845.67052400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23505235
PAW double counting = 5707.70313910 -5646.25272903
entropy T*S EENTRO = 0.02674531
eigenvalues EBANDS = -566.16000147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37793935 eV
energy without entropy = -90.40468466 energy(sigma->0) = -90.38685445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8354180E-03 (-0.4382921E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0425934 magnetization
Broyden mixing:
rms(total) = 0.11873E-01 rms(broyden)= 0.11869E-01
rms(prec ) = 0.24895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
2.7962 2.6082 0.9371 1.1875 1.1875 1.0900 1.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2848.44756548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34978844
PAW double counting = 5725.71885980 -5664.27478223
entropy T*S EENTRO = 0.02634995
eigenvalues EBANDS = -563.49180364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37877477 eV
energy without entropy = -90.40512472 energy(sigma->0) = -90.38755808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.4212768E-02 (-0.3585842E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0419888 magnetization
Broyden mixing:
rms(total) = 0.88064E-02 rms(broyden)= 0.87992E-02
rms(prec ) = 0.16289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
3.0356 2.1127 2.1127 1.1654 1.1654 0.9480 0.9584 0.9584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2849.73524996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34716509
PAW double counting = 5709.00244737 -5647.54637906
entropy T*S EENTRO = 0.02613063
eigenvalues EBANDS = -562.21748000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38298753 eV
energy without entropy = -90.40911817 energy(sigma->0) = -90.39169775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3171077E-02 (-0.7062134E-04)
number of electron 50.0000108 magnetization
augmentation part 2.0414897 magnetization
Broyden mixing:
rms(total) = 0.48661E-02 rms(broyden)= 0.48655E-02
rms(prec ) = 0.95501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
4.3425 2.5684 2.2999 1.1904 1.1904 1.0263 0.9103 1.0085 1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2850.88147243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37850339
PAW double counting = 5717.12763675 -5655.67133481
entropy T*S EENTRO = 0.02611120
eigenvalues EBANDS = -561.10598109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38615861 eV
energy without entropy = -90.41226981 energy(sigma->0) = -90.39486234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2601217E-02 (-0.6268044E-04)
number of electron 50.0000108 magnetization
augmentation part 2.0412798 magnetization
Broyden mixing:
rms(total) = 0.23361E-02 rms(broyden)= 0.23333E-02
rms(prec ) = 0.49841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7901
5.2747 2.7206 2.1894 1.4546 1.1665 1.1665 0.9203 1.0318 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2851.43339690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37760482
PAW double counting = 5712.06200540 -5650.60501110
entropy T*S EENTRO = 0.02617307
eigenvalues EBANDS = -560.55651351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38875983 eV
energy without entropy = -90.41493290 energy(sigma->0) = -90.39748418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1641345E-02 (-0.1804241E-04)
number of electron 50.0000108 magnetization
augmentation part 2.0417631 magnetization
Broyden mixing:
rms(total) = 0.20383E-02 rms(broyden)= 0.20377E-02
rms(prec ) = 0.35627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8018
5.7074 2.7852 2.3512 1.0238 1.0238 1.3062 1.3062 1.1919 1.1919 0.9480
0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2851.43977009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36855414
PAW double counting = 5711.14328458 -5649.68540766
entropy T*S EENTRO = 0.02624331
eigenvalues EBANDS = -560.54368384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39040117 eV
energy without entropy = -90.41664448 energy(sigma->0) = -90.39914894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.9166964E-03 (-0.1226095E-04)
number of electron 50.0000108 magnetization
augmentation part 2.0415538 magnetization
Broyden mixing:
rms(total) = 0.11638E-02 rms(broyden)= 0.11628E-02
rms(prec ) = 0.19955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8085
6.0634 2.8280 2.2749 1.9186 1.0225 1.0225 1.1556 1.1556 0.9445 1.0275
1.1445 1.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2851.53859919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37058129
PAW double counting = 5713.61572511 -5652.15907259
entropy T*S EENTRO = 0.02617387
eigenvalues EBANDS = -560.44650476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39131787 eV
energy without entropy = -90.41749174 energy(sigma->0) = -90.40004249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4834549E-03 (-0.6865757E-05)
number of electron 50.0000108 magnetization
augmentation part 2.0413567 magnetization
Broyden mixing:
rms(total) = 0.11340E-02 rms(broyden)= 0.11334E-02
rms(prec ) = 0.16025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
6.9207 3.4965 2.5952 2.1524 1.0545 1.0545 1.0843 1.0843 1.1668 1.1668
1.0013 1.0013 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2851.51601450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36812288
PAW double counting = 5713.29338368 -5651.83700471
entropy T*S EENTRO = 0.02615295
eigenvalues EBANDS = -560.46682001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39180132 eV
energy without entropy = -90.41795427 energy(sigma->0) = -90.40051897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1510657E-03 (-0.1898491E-05)
number of electron 50.0000108 magnetization
augmentation part 2.0414030 magnetization
Broyden mixing:
rms(total) = 0.61048E-03 rms(broyden)= 0.61029E-03
rms(prec ) = 0.87116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9104
7.1107 3.7782 2.4103 2.4103 1.4386 1.1311 1.1311 1.1828 1.1828 1.0645
0.9571 0.9375 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2851.50304544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36700781
PAW double counting = 5713.35390352 -5651.89734855
entropy T*S EENTRO = 0.02618231
eigenvalues EBANDS = -560.47903042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39195239 eV
energy without entropy = -90.41813470 energy(sigma->0) = -90.40067983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 479
total energy-change (2. order) :-0.9895827E-04 (-0.1807498E-05)
number of electron 50.0000108 magnetization
augmentation part 2.0415054 magnetization
Broyden mixing:
rms(total) = 0.24460E-03 rms(broyden)= 0.24373E-03
rms(prec ) = 0.38588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9938
7.6061 4.5327 2.7454 2.4261 1.8372 1.1388 1.1388 0.9965 0.9965 1.1797
1.1797 1.1314 1.1314 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2851.47995744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36592853
PAW double counting = 5712.74850604 -5651.29163441
entropy T*S EENTRO = 0.02620054
eigenvalues EBANDS = -560.50147300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39205135 eV
energy without entropy = -90.41825188 energy(sigma->0) = -90.40078486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5254848E-04 (-0.7165492E-06)
number of electron 50.0000108 magnetization
augmentation part 2.0415036 magnetization
Broyden mixing:
rms(total) = 0.27944E-03 rms(broyden)= 0.27937E-03
rms(prec ) = 0.36338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
7.6868 4.5838 2.7440 2.4682 1.9949 1.1190 1.1190 1.0053 1.0053 1.3292
1.1719 1.1719 1.0240 1.0240 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2851.47861011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36614346
PAW double counting = 5712.73562797 -5651.27870509
entropy T*S EENTRO = 0.02619962
eigenvalues EBANDS = -560.50313814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39210390 eV
energy without entropy = -90.41830351 energy(sigma->0) = -90.40083710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1238058E-04 (-0.1725302E-06)
number of electron 50.0000108 magnetization
augmentation part 2.0415109 magnetization
Broyden mixing:
rms(total) = 0.17061E-03 rms(broyden)= 0.17058E-03
rms(prec ) = 0.22391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9721
7.7027 4.8609 2.8382 2.5671 2.1098 1.2404 1.2404 1.3471 1.3471 1.0112
1.0112 1.2005 1.2005 1.0000 1.0000 0.9245 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2851.47935019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36622264
PAW double counting = 5712.73311222 -5651.27618324
entropy T*S EENTRO = 0.02619668
eigenvalues EBANDS = -560.50249279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39211628 eV
energy without entropy = -90.41831296 energy(sigma->0) = -90.40084850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.5449114E-05 (-0.2324435E-06)
number of electron 50.0000108 magnetization
augmentation part 2.0415109 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.10522719
-Hartree energ DENC = -2851.48227681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36640410
PAW double counting = 5712.81003567 -5651.35320489
entropy T*S EENTRO = 0.02619316
eigenvalues EBANDS = -560.49965134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39212173 eV
energy without entropy = -90.41831488 energy(sigma->0) = -90.40085278
--------------------------------------------------------------------------------------------------------
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 -79.7075 2 -79.6068 3 -79.5764 4 -79.6191 5 -93.1437
6 -93.0916 7 -92.9252 8 -92.6238 9 -39.6762 10 -39.6620
11 -39.6347 12 -39.6834 13 -39.4917 14 -39.4560 15 -39.6642
16 -39.5711 17 -39.5629 18 -43.9795
E-fermi : -5.7848 XC(G=0): -2.6652 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1860 2.00000
2 -23.9710 2.00000
3 -23.6134 2.00000
4 -23.3099 2.00000
5 -14.0752 2.00000
6 -13.2756 2.00000
7 -12.4954 2.00000
8 -11.4801 2.00000
9 -10.4657 2.00000
10 -9.8952 2.00000
11 -9.4263 2.00000
12 -9.1845 2.00000
13 -8.9870 2.00000
14 -8.7657 2.00000
15 -8.2325 2.00000
16 -8.0559 2.00000
17 -7.8460 2.00000
18 -7.5147 2.00000
19 -7.2156 2.00000
20 -6.8999 2.00000
21 -6.6627 2.00000
22 -6.4055 2.00010
23 -6.2845 2.00233
24 -6.0604 2.06508
25 -5.9258 1.92325
26 -0.0754 0.00000
27 0.2057 0.00000
28 0.5738 0.00000
29 0.6211 0.00000
30 0.7488 0.00000
31 1.1454 0.00000
32 1.4431 0.00000
33 1.5226 0.00000
34 1.6465 0.00000
35 1.6813 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9715 2.00000
3 -23.6139 2.00000
4 -23.3104 2.00000
5 -14.0755 2.00000
6 -13.2760 2.00000
7 -12.4958 2.00000
8 -11.4806 2.00000
9 -10.4646 2.00000
10 -9.8964 2.00000
11 -9.4283 2.00000
12 -9.1842 2.00000
13 -8.9863 2.00000
14 -8.7666 2.00000
15 -8.2332 2.00000
16 -8.0563 2.00000
17 -7.8468 2.00000
18 -7.5147 2.00000
19 -7.2173 2.00000
20 -6.9016 2.00000
21 -6.6633 2.00000
22 -6.4068 2.00010
23 -6.2857 2.00227
24 -6.0552 2.06673
25 -5.9327 1.94589
26 0.0637 0.00000
27 0.2774 0.00000
28 0.5088 0.00000
29 0.6062 0.00000
30 0.7363 0.00000
31 0.9605 0.00000
32 1.2780 0.00000
33 1.4467 0.00000
34 1.6665 0.00000
35 1.7333 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9716 2.00000
3 -23.6139 2.00000
4 -23.3104 2.00000
5 -14.0751 2.00000
6 -13.2759 2.00000
7 -12.4968 2.00000
8 -11.4808 2.00000
9 -10.4628 2.00000
10 -9.8966 2.00000
11 -9.4292 2.00000
12 -9.1866 2.00000
13 -8.9860 2.00000
14 -8.7628 2.00000
15 -8.2333 2.00000
16 -8.0593 2.00000
17 -7.8478 2.00000
18 -7.5168 2.00000
19 -7.2152 2.00000
20 -6.9039 2.00000
21 -6.6619 2.00000
22 -6.4069 2.00010
23 -6.2797 2.00259
24 -6.0622 2.06447
25 -5.9245 1.91876
26 -0.0332 0.00000
27 0.2594 0.00000
28 0.4915 0.00000
29 0.6501 0.00000
30 0.9299 0.00000
31 1.0309 0.00000
32 1.1252 0.00000
33 1.5742 0.00000
34 1.6122 0.00000
35 1.7020 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1866 2.00000
2 -23.9715 2.00000
3 -23.6139 2.00000
4 -23.3103 2.00000
5 -14.0755 2.00000
6 -13.2757 2.00000
7 -12.4960 2.00000
8 -11.4807 2.00000
9 -10.4657 2.00000
10 -9.8957 2.00000
11 -9.4271 2.00000
12 -9.1858 2.00000
13 -8.9857 2.00000
14 -8.7677 2.00000
15 -8.2309 2.00000
16 -8.0581 2.00000
17 -7.8463 2.00000
18 -7.5155 2.00000
19 -7.2181 2.00000
20 -6.9000 2.00000
21 -6.6620 2.00000
22 -6.4062 2.00010
23 -6.2856 2.00228
24 -6.0616 2.06467
25 -5.9265 1.92573
26 -0.0264 0.00000
27 0.2252 0.00000
28 0.5186 0.00000
29 0.6736 0.00000
30 0.7621 0.00000
31 1.1025 0.00000
32 1.2604 0.00000
33 1.5161 0.00000
34 1.5346 0.00000
35 1.7546 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9715 2.00000
3 -23.6138 2.00000
4 -23.3104 2.00000
5 -14.0751 2.00000
6 -13.2758 2.00000
7 -12.4968 2.00000
8 -11.4811 2.00000
9 -10.4614 2.00000
10 -9.8972 2.00000
11 -9.4307 2.00000
12 -9.1858 2.00000
13 -8.9848 2.00000
14 -8.7632 2.00000
15 -8.2335 2.00000
16 -8.0592 2.00000
17 -7.8480 2.00000
18 -7.5161 2.00000
19 -7.2161 2.00000
20 -6.9047 2.00000
21 -6.6616 2.00000
22 -6.4072 2.00010
23 -6.2802 2.00257
24 -6.0563 2.06641
25 -5.9306 1.93917
26 0.0894 0.00000
27 0.3052 0.00000
28 0.5224 0.00000
29 0.6371 0.00000
30 0.8056 0.00000
31 1.0174 0.00000
32 1.1986 0.00000
33 1.3475 0.00000
34 1.4420 0.00000
35 1.6649 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9714 2.00000
3 -23.6140 2.00000
4 -23.3104 2.00000
5 -14.0752 2.00000
6 -13.2756 2.00000
7 -12.4970 2.00000
8 -11.4809 2.00000
9 -10.4624 2.00000
10 -9.8966 2.00000
11 -9.4296 2.00000
12 -9.1874 2.00000
13 -8.9839 2.00000
14 -8.7642 2.00000
15 -8.2311 2.00000
16 -8.0609 2.00000
17 -7.8474 2.00000
18 -7.5170 2.00000
19 -7.2170 2.00000
20 -6.9032 2.00000
21 -6.6604 2.00000
22 -6.4071 2.00010
23 -6.2800 2.00257
24 -6.0627 2.06430
25 -5.9244 1.91847
26 -0.0216 0.00000
27 0.2660 0.00000
28 0.5729 0.00000
29 0.6628 0.00000
30 0.8540 0.00000
31 1.0460 0.00000
32 1.2706 0.00000
33 1.3745 0.00000
34 1.5469 0.00000
35 1.6340 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9716 2.00000
3 -23.6138 2.00000
4 -23.3104 2.00000
5 -14.0755 2.00000
6 -13.2757 2.00000
7 -12.4961 2.00000
8 -11.4806 2.00000
9 -10.4643 2.00000
10 -9.8963 2.00000
11 -9.4285 2.00000
12 -9.1850 2.00000
13 -8.9845 2.00000
14 -8.7679 2.00000
15 -8.2311 2.00000
16 -8.0581 2.00000
17 -7.8464 2.00000
18 -7.5147 2.00000
19 -7.2190 2.00000
20 -6.9008 2.00000
21 -6.6620 2.00000
22 -6.4068 2.00010
23 -6.2860 2.00225
24 -6.0554 2.06668
25 -5.9328 1.94630
26 0.0680 0.00000
27 0.2920 0.00000
28 0.5567 0.00000
29 0.6390 0.00000
30 0.7993 0.00000
31 1.0338 0.00000
32 1.2403 0.00000
33 1.3655 0.00000
34 1.4743 0.00000
35 1.6623 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1860 2.00000
2 -23.9711 2.00000
3 -23.6135 2.00000
4 -23.3100 2.00000
5 -14.0751 2.00000
6 -13.2753 2.00000
7 -12.4968 2.00000
8 -11.4806 2.00000
9 -10.4608 2.00000
10 -9.8970 2.00000
11 -9.4307 2.00000
12 -9.1863 2.00000
13 -8.9826 2.00000
14 -8.7641 2.00000
15 -8.2309 2.00000
16 -8.0604 2.00000
17 -7.8473 2.00000
18 -7.5155 2.00000
19 -7.2174 2.00000
20 -6.9035 2.00000
21 -6.6597 2.00000
22 -6.4070 2.00010
23 -6.2800 2.00257
24 -6.0561 2.06647
25 -5.9300 1.93740
26 0.0855 0.00000
27 0.3093 0.00000
28 0.5397 0.00000
29 0.6707 0.00000
30 0.8951 0.00000
31 1.0946 0.00000
32 1.2247 0.00000
33 1.3464 0.00000
34 1.3923 0.00000
35 1.6822 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
13.685 -16.769 -0.031 -0.013 0.006 0.039 0.017 -0.008
-16.769 20.577 0.040 0.017 -0.008 -0.050 -0.021 0.010
-0.031 0.040 -10.253 0.027 -0.049 12.666 -0.036 0.066
-0.013 0.017 0.027 -10.262 0.067 -0.036 12.677 -0.089
0.006 -0.008 -0.049 0.067 -10.337 0.066 -0.089 12.778
0.039 -0.050 12.666 -0.036 0.066 -15.565 0.048 -0.088
0.017 -0.021 -0.036 12.677 -0.089 0.048 -15.580 0.120
-0.008 0.010 0.066 -0.089 12.778 -0.088 0.120 -15.717
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.107 0.046 -0.020 0.043 0.019 -0.008
0.580 0.139 0.100 0.043 -0.020 0.019 0.008 -0.004
0.107 0.100 2.281 -0.052 0.099 0.285 -0.036 0.067
0.046 0.043 -0.052 2.305 -0.138 -0.036 0.297 -0.092
-0.020 -0.020 0.099 -0.138 2.449 0.067 -0.092 0.399
0.043 0.019 0.285 -0.036 0.067 0.040 -0.010 0.019
0.019 0.008 -0.036 0.297 -0.092 -0.010 0.045 -0.026
-0.008 -0.004 0.067 -0.092 0.399 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -87.05057 932.77053 33.38319 24.73736 -157.72219 -615.40831
Hartree 671.97647 1373.37025 806.14211 14.96635 -77.38698 -458.06040
E(xc) -204.18322 -203.53921 -204.31623 -0.01223 -0.26202 -0.25525
Local -1167.12494 -2861.90964 -1427.36722 -43.83844 221.51321 1067.93446
n-local 15.52733 16.90784 16.93051 -0.49942 -0.37186 0.74039
augment 7.53807 6.59892 7.62546 0.40423 0.74785 -0.08504
Kinetic 752.61518 725.25532 756.92667 4.25591 13.55051 4.86972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1686249 -3.0129393 -3.1424604 0.0137555 0.0685236 -0.2644282
in kB -5.0766990 -4.8272630 -5.0347788 0.0220387 0.1097869 -0.4236608
external PRESSURE = -4.9795803 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
-----------------------------------------------------------------------------------------------
-.419E+02 0.160E+03 0.520E+02 0.444E+02 -.172E+03 -.575E+02 -.258E+01 0.128E+02 0.542E+01 0.127E-03 -.655E-03 -.341E-03
-.150E+02 -.395E+02 0.129E+03 -.113E+01 0.355E+02 -.139E+03 0.161E+02 0.367E+01 0.985E+01 0.166E-03 0.197E-05 -.111E-04
0.485E+02 0.851E+02 -.161E+03 -.424E+02 -.936E+02 0.178E+03 -.602E+01 0.809E+01 -.172E+02 -.152E-03 -.296E-03 -.494E-03
-.111E+02 -.157E+03 -.525E+01 0.493E+02 0.157E+03 0.559E+01 -.383E+02 0.655E-01 -.345E+00 0.110E-02 0.355E-03 -.209E-03
0.988E+02 0.144E+03 0.470E+01 -.101E+03 -.147E+03 -.520E+01 0.245E+01 0.271E+01 0.702E+00 0.306E-03 -.969E-03 -.109E-02
-.157E+03 0.631E+02 0.333E+02 0.161E+03 -.639E+02 -.337E+02 -.411E+01 0.843E+00 0.319E+00 0.121E-03 -.790E-03 0.209E-03
0.973E+02 -.573E+02 -.135E+03 -.996E+02 0.590E+02 0.137E+03 0.210E+01 -.150E+01 -.192E+01 0.937E-04 0.147E-02 -.404E-03
-.487E+02 -.143E+03 0.493E+02 0.500E+02 0.146E+03 -.493E+02 -.134E+01 -.323E+01 0.444E-01 0.737E-04 0.680E-03 0.291E-04
0.455E+01 0.454E+02 -.203E+02 -.426E+01 -.482E+02 0.217E+02 -.295E+00 0.283E+01 -.141E+01 0.684E-06 -.967E-04 -.777E-04
0.441E+02 0.154E+02 0.272E+02 -.465E+02 -.153E+02 -.291E+02 0.248E+01 -.799E-01 0.189E+01 -.126E-04 -.784E-04 -.549E-04
-.294E+02 0.282E+02 0.364E+02 0.307E+02 -.299E+02 -.389E+02 -.121E+01 0.169E+01 0.245E+01 0.220E-04 -.943E-04 0.428E-04
-.451E+02 0.116E+01 -.268E+02 0.472E+02 -.631E+00 0.291E+02 -.212E+01 -.521E+00 -.228E+01 0.338E-04 -.721E-04 -.199E-04
0.496E+02 -.841E+01 -.125E+02 -.526E+02 0.861E+01 0.124E+02 0.308E+01 -.220E+00 0.509E-01 -.937E-04 0.336E-04 -.168E-04
-.649E+01 -.151E+02 -.471E+02 0.769E+01 0.158E+02 0.499E+02 -.123E+01 -.690E+00 -.286E+01 0.360E-04 0.898E-04 0.588E-04
0.239E+02 -.302E+02 0.211E+02 -.266E+02 0.317E+02 -.219E+02 0.261E+01 -.147E+01 0.799E+00 0.331E-04 0.872E-04 0.263E-04
-.298E+02 -.186E+02 0.301E+02 0.320E+02 0.192E+02 -.324E+02 -.215E+01 -.542E+00 0.219E+01 -.105E-04 0.769E-04 0.157E-04
-.244E+02 -.286E+02 -.238E+02 0.254E+02 0.297E+02 0.266E+02 -.103E+01 -.111E+01 -.275E+01 -.285E-04 0.756E-04 -.307E-04
0.679E+02 -.639E+02 0.495E+02 -.732E+02 0.683E+02 -.540E+02 0.534E+01 -.437E+01 0.456E+01 0.505E-03 -.254E-03 0.316E-03
-----------------------------------------------------------------------------------------------
0.262E+02 -.189E+02 0.522E+00 -.426E-13 -.284E-13 -.995E-13 -.262E+02 0.189E+02 -.522E+00 0.232E-02 -.440E-03 -.205E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60169 2.61145 4.93519 -0.051935 0.005314 -0.008254
5.29485 4.93407 3.72998 -0.006095 -0.297752 0.023953
3.07873 3.49903 7.00536 0.110431 -0.371099 -0.317936
3.24321 6.08998 6.18182 -0.029549 0.063870 -0.006116
3.24891 2.35569 5.82387 -0.027290 0.219795 0.202966
5.83255 3.49916 4.31901 -0.145674 0.052541 -0.041305
2.62400 5.04329 7.31267 -0.169035 0.174645 0.167471
5.57804 6.55080 3.63818 -0.013164 0.165674 0.046321
3.38321 1.02735 6.48511 -0.005817 0.082676 -0.010160
2.05927 2.39688 4.91992 0.067123 0.000204 0.008265
6.39717 2.71840 3.19387 0.069556 -0.052171 -0.052306
6.83489 3.74893 5.39042 0.041735 0.008517 0.046125
1.13128 5.15676 7.27935 0.072840 -0.023522 0.036638
3.19752 5.36949 8.64690 -0.034038 0.011858 -0.085557
4.31811 7.25035 3.26088 -0.045876 -0.032135 0.002500
6.60544 6.80705 2.59377 0.064597 0.028630 -0.107321
6.07784 7.07756 4.93543 0.031093 0.031696 0.085880
2.59414 6.58897 5.65884 0.071099 -0.068742 0.008836
-----------------------------------------------------------------------------------
total drift: 0.010111 0.008689 -0.002254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3921217264 eV
energy without entropy= -90.4183148848 energy(sigma->0) = -90.40085278
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.234 2.974 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.245 2.944 0.010 4.200
5 0.669 0.950 0.303 1.922
6 0.670 0.959 0.310 1.939
7 0.674 0.961 0.300 1.934
8 0.688 0.983 0.206 1.877
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 161.514
User time (sec): 160.242
System time (sec): 1.272
Elapsed time (sec): 161.835
Maximum memory used (kb): 891604.
Average memory used (kb): N/A
Minor page faults: 171128
Major page faults: 0
Voluntary context switches: 3729