./iterations/neb0_image02_iter106_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:25:21
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 0.468 0.238 0.479- 5 1.64 6 1.64
2 0.539 0.476 0.374- 6 1.64 8 1.65
3 0.330 0.374 0.667- 5 1.64 7 1.65
4 0.278 0.633 0.599- 18 0.95 7 1.66
5 0.329 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.264 0.516 0.716- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.533 0.641 0.376- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.120 0.652- 5 1.49
10 0.213 0.248 0.475- 5 1.49
11 0.662 0.261 0.322- 6 1.48
12 0.684 0.356 0.548- 6 1.49
13 0.118 0.496 0.738- 7 1.49
14 0.336 0.558 0.839- 7 1.49
15 0.394 0.688 0.351- 8 1.49
16 0.623 0.695 0.270- 8 1.49
17 0.579 0.692 0.510- 8 1.50
18 0.339 0.705 0.612- 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)
0.467552380 0.238339520 0.479363040
0.539498470 0.476407390 0.374132530
0.330265990 0.373699560 0.666869870
0.277675620 0.633242340 0.599445140
0.329355240 0.242640240 0.567968080
0.593437270 0.332893510 0.432215250
0.263660670 0.515866380 0.716324640
0.532994530 0.640918150 0.376363600
0.325992670 0.119939140 0.651739650
0.213335750 0.247994970 0.474801410
0.662436610 0.261117810 0.322099000
0.684478320 0.356159590 0.548408370
0.118015650 0.495997290 0.737803230
0.336073670 0.558122470 0.839431520
0.394170490 0.687510820 0.351451940
0.623003890 0.695056910 0.270485360
0.578691900 0.691844920 0.509738520
0.339446980 0.704766970 0.612416870
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)
0.46755238 0.23833952 0.47936304
0.53949847 0.47640739 0.37413253
0.33026599 0.37369956 0.66686987
0.27767562 0.63324234 0.59944514
0.32935524 0.24264024 0.56796808
0.59343727 0.33289351 0.43221525
0.26366067 0.51586638 0.71632464
0.53299453 0.64091815 0.37636360
0.32599267 0.11993914 0.65173965
0.21333575 0.24799497 0.47480141
0.66243661 0.26111781 0.32209900
0.68447832 0.35615959 0.54840837
0.11801565 0.49599729 0.73780323
0.33607367 0.55812247 0.83943152
0.39417049 0.68751082 0.35145194
0.62300389 0.69505691 0.27048536
0.57869190 0.69184492 0.50973852
0.33944698 0.70476697 0.61241687
position of ions in cartesian coordinates (Angst):
4.67552380 2.38339520 4.79363040
5.39498470 4.76407390 3.74132530
3.30265990 3.73699560 6.66869870
2.77675620 6.33242340 5.99445140
3.29355240 2.42640240 5.67968080
5.93437270 3.32893510 4.32215250
2.63660670 5.15866380 7.16324640
5.32994530 6.40918150 3.76363600
3.25992670 1.19939140 6.51739650
2.13335750 2.47994970 4.74801410
6.62436610 2.61117810 3.22099000
6.84478320 3.56159590 5.48408370
1.18015650 4.95997290 7.37803230
3.36073670 5.58122470 8.39431520
3.94170490 6.87510820 3.51451940
6.23003890 6.95056910 2.70485360
5.78691900 6.91844920 5.09738520
3.39446980 7.04766970 6.12416870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4059 (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) : 0.3649497E+03 (-0.1432966E+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 = 899.07089806
-Hartree energ DENC = -2693.13089900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90332556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00007134
eigenvalues EBANDS = -273.61838591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.94968537 eV
energy without entropy = 364.94975671 energy(sigma->0) = 364.94970915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3608855E+03 (-0.3462445E+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 = 899.07089806
-Hartree energ DENC = -2693.13089900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90332556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00388451
eigenvalues EBANDS = -634.50788975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.06413738 eV
energy without entropy = 4.06025287 energy(sigma->0) = 4.06284254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9967277E+02 (-0.9934274E+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 = 899.07089806
-Hartree energ DENC = -2693.13089900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90332556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01847609
eigenvalues EBANDS = -734.19525003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60863132 eV
energy without entropy = -95.62710741 energy(sigma->0) = -95.61479002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4584344E+01 (-0.4573552E+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 = 899.07089806
-Hartree energ DENC = -2693.13089900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90332556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02459227
eigenvalues EBANDS = -738.78571001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19297512 eV
energy without entropy = -100.21756740 energy(sigma->0) = -100.20117255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8938992E-01 (-0.8934824E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6754248 magnetization
Broyden mixing:
rms(total) = 0.22210E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27323E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2693.13089900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90332556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02414695
eigenvalues EBANDS = -738.87465461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28236504 eV
energy without entropy = -100.30651200 energy(sigma->0) = -100.29041403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8624608E+01 (-0.3098902E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1131953 magnetization
Broyden mixing:
rms(total) = 0.11690E+01 rms(broyden)= 0.11686E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2796.21165071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66019749
PAW double counting = 3100.61356953 -3039.02868117
entropy T*S EENTRO = 0.02032145
eigenvalues EBANDS = -632.41756249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65775664 eV
energy without entropy = -91.67807809 energy(sigma->0) = -91.66453045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8179398E+00 (-0.1831038E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0249791 magnetization
Broyden mixing:
rms(total) = 0.48329E+00 rms(broyden)= 0.48322E+00
rms(prec ) = 0.59067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.1423 1.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2822.52853893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75150678
PAW double counting = 4722.79470842 -4661.32471555
entropy T*S EENTRO = 0.01873649
eigenvalues EBANDS = -607.25756327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83981680 eV
energy without entropy = -90.85855329 energy(sigma->0) = -90.84606230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3849245E+00 (-0.5547481E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0481155 magnetization
Broyden mixing:
rms(total) = 0.16933E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.23154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2017 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2837.54673487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98264635
PAW double counting = 5424.76356916 -5363.29591511
entropy T*S EENTRO = 0.01763793
eigenvalues EBANDS = -593.08214497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45489225 eV
energy without entropy = -90.47253018 energy(sigma->0) = -90.46077156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9010106E-01 (-0.1385098E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0515812 magnetization
Broyden mixing:
rms(total) = 0.43191E-01 rms(broyden)= 0.43168E-01
rms(prec ) = 0.86825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.3784 1.1068 1.1068 1.4865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2853.84267314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02518445
PAW double counting = 5731.48683323 -5670.07594874
entropy T*S EENTRO = 0.01728360
eigenvalues EBANDS = -577.68151986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36479119 eV
energy without entropy = -90.38207480 energy(sigma->0) = -90.37055240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6279710E-02 (-0.4854888E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0405998 magnetization
Broyden mixing:
rms(total) = 0.32454E-01 rms(broyden)= 0.32441E-01
rms(prec ) = 0.55070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.2890 2.2890 0.9155 1.1209 1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2862.88260453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40221184
PAW double counting = 5765.95516003 -5704.55894091
entropy T*S EENTRO = 0.01667135
eigenvalues EBANDS = -568.99705852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35851148 eV
energy without entropy = -90.37518283 energy(sigma->0) = -90.36406860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3751974E-02 (-0.7541999E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0430993 magnetization
Broyden mixing:
rms(total) = 0.14074E-01 rms(broyden)= 0.14072E-01
rms(prec ) = 0.32804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
2.7006 1.9067 1.0235 1.2174 1.2412 1.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2863.88734295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34814111
PAW double counting = 5711.82734079 -5650.39728207
entropy T*S EENTRO = 0.01661514
eigenvalues EBANDS = -567.97578473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36226346 eV
energy without entropy = -90.37887860 energy(sigma->0) = -90.36780184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3399049E-02 (-0.7212918E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0472423 magnetization
Broyden mixing:
rms(total) = 0.13325E-01 rms(broyden)= 0.13315E-01
rms(prec ) = 0.23593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
2.6573 2.6206 0.9536 1.1393 1.1393 1.0933 1.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2866.40266881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42236648
PAW double counting = 5711.37854073 -5649.93549230
entropy T*S EENTRO = 0.01668017
eigenvalues EBANDS = -565.55113804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36566251 eV
energy without entropy = -90.38234268 energy(sigma->0) = -90.37122256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2628159E-02 (-0.1619855E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0460796 magnetization
Broyden mixing:
rms(total) = 0.79795E-02 rms(broyden)= 0.79782E-02
rms(prec ) = 0.15227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
3.3992 2.5095 2.1493 0.9349 1.0938 1.0938 1.0804 1.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2867.19762841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40357361
PAW double counting = 5691.68900781 -5630.24251898
entropy T*S EENTRO = 0.01648310
eigenvalues EBANDS = -564.74325705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36829067 eV
energy without entropy = -90.38477376 energy(sigma->0) = -90.37378503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3113225E-02 (-0.1407774E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0446388 magnetization
Broyden mixing:
rms(total) = 0.60224E-02 rms(broyden)= 0.60196E-02
rms(prec ) = 0.94695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
4.3514 2.4300 2.4300 1.1405 1.1405 1.0506 0.8768 0.9887 0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2868.74049100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44394222
PAW double counting = 5703.85092111 -5642.40509937
entropy T*S EENTRO = 0.01634177
eigenvalues EBANDS = -563.24306788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37140389 eV
energy without entropy = -90.38774566 energy(sigma->0) = -90.37685115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2203285E-02 (-0.3714183E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0437390 magnetization
Broyden mixing:
rms(total) = 0.45084E-02 rms(broyden)= 0.45073E-02
rms(prec ) = 0.66770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
5.1648 2.6794 2.2978 1.0681 1.0681 1.4219 1.0861 1.0861 0.9362 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2869.24988216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45690547
PAW double counting = 5708.24325714 -5646.80028584
entropy T*S EENTRO = 0.01636164
eigenvalues EBANDS = -562.74601268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37360718 eV
energy without entropy = -90.38996882 energy(sigma->0) = -90.37906106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1424942E-02 (-0.7380718E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0456808 magnetization
Broyden mixing:
rms(total) = 0.34509E-02 rms(broyden)= 0.34467E-02
rms(prec ) = 0.48418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8781
5.8903 2.9756 2.6203 1.8262 1.0301 1.0301 1.1508 1.1508 1.1875 0.9190
0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2869.13944387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43982378
PAW double counting = 5701.70137561 -5640.25402318
entropy T*S EENTRO = 0.01640121
eigenvalues EBANDS = -562.84521492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37503212 eV
energy without entropy = -90.39143333 energy(sigma->0) = -90.38049919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.8806034E-03 (-0.1610662E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0456110 magnetization
Broyden mixing:
rms(total) = 0.22316E-02 rms(broyden)= 0.22313E-02
rms(prec ) = 0.28268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
6.3068 2.9929 2.5098 2.0354 1.0206 1.0206 1.1406 1.1406 1.0753 0.8881
0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2869.23339064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44089645
PAW double counting = 5704.36859479 -5642.92206071
entropy T*S EENTRO = 0.01634837
eigenvalues EBANDS = -562.75235025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37591272 eV
energy without entropy = -90.39226109 energy(sigma->0) = -90.38136218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1440025E-03 (-0.4791765E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0453850 magnetization
Broyden mixing:
rms(total) = 0.11062E-02 rms(broyden)= 0.11056E-02
rms(prec ) = 0.15050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8782
6.6317 3.1649 2.3996 2.3996 1.0432 1.0432 1.4366 1.1699 1.1699 1.0848
1.0848 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2869.21137379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43958722
PAW double counting = 5704.54463667 -5643.09809973
entropy T*S EENTRO = 0.01634689
eigenvalues EBANDS = -562.77320323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37605672 eV
energy without entropy = -90.39240361 energy(sigma->0) = -90.38150569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.2181719E-03 (-0.3720119E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0450814 magnetization
Broyden mixing:
rms(total) = 0.39675E-03 rms(broyden)= 0.39577E-03
rms(prec ) = 0.61023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9304
7.3442 4.0375 2.6422 2.2751 1.6543 1.0194 1.0194 1.1038 1.1038 1.0810
1.0810 0.9570 0.8536 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2869.21053461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43974011
PAW double counting = 5705.87965954 -5644.43335692
entropy T*S EENTRO = 0.01633834
eigenvalues EBANDS = -562.77417062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37627490 eV
energy without entropy = -90.39261324 energy(sigma->0) = -90.38172101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4968587E-04 (-0.4662536E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0450288 magnetization
Broyden mixing:
rms(total) = 0.46855E-03 rms(broyden)= 0.46844E-03
rms(prec ) = 0.60607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9164
7.4650 4.0145 2.6194 2.0912 1.9964 1.1107 1.1107 1.1409 1.1409 1.1645
1.1645 0.9389 0.9389 0.9647 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2869.20903777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43975063
PAW double counting = 5706.15602238 -5644.70981091
entropy T*S EENTRO = 0.01633478
eigenvalues EBANDS = -562.77563295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37632458 eV
energy without entropy = -90.39265937 energy(sigma->0) = -90.38176951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4333141E-04 (-0.7330380E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0449996 magnetization
Broyden mixing:
rms(total) = 0.50527E-03 rms(broyden)= 0.50512E-03
rms(prec ) = 0.64044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
7.7583 4.5998 2.7472 2.7472 2.1180 1.5975 1.0473 1.0473 1.1514 1.1514
1.1187 1.1187 0.9256 0.9256 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2869.20971239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44015638
PAW double counting = 5705.63182563 -5644.18573945
entropy T*S EENTRO = 0.01633561
eigenvalues EBANDS = -562.77528296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37636791 eV
energy without entropy = -90.39270353 energy(sigma->0) = -90.38181312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2095494E-04 (-0.4346513E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0450425 magnetization
Broyden mixing:
rms(total) = 0.31846E-03 rms(broyden)= 0.31840E-03
rms(prec ) = 0.39816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
7.7765 4.6193 2.7979 2.7979 2.1250 1.7779 1.0664 1.0664 1.0876 1.0876
1.0946 1.0946 0.9625 0.9625 0.8918 0.8918 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2869.19120378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43923208
PAW double counting = 5704.97847616 -5643.53221793
entropy T*S EENTRO = 0.01634088
eigenvalues EBANDS = -562.79306555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37638887 eV
energy without entropy = -90.39272975 energy(sigma->0) = -90.38183583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1658270E-05 (-0.3983024E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0450425 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.07089806
-Hartree energ DENC = -2869.18650062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43890640
PAW double counting = 5704.86873475 -5643.42238429
entropy T*S EENTRO = 0.01634160
eigenvalues EBANDS = -562.79753762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37639053 eV
energy without entropy = -90.39273212 energy(sigma->0) = -90.38183772
--------------------------------------------------------------------------------------------------------
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 -79.6465 2 -79.6481 3 -79.6984 4 -79.6475 5 -93.1188
6 -93.0746 7 -93.0536 8 -92.7238 9 -39.6783 10 -39.6496
11 -39.5975 12 -39.6002 13 -39.6318 14 -39.7073 15 -39.6512
16 -39.6277 17 -39.7269 18 -44.1997
E-fermi : -5.7548 XC(G=0): -2.6499 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2536 2.00000
2 -24.0198 2.00000
3 -23.6632 2.00000
4 -23.3340 2.00000
5 -14.0582 2.00000
6 -13.4304 2.00000
7 -12.5940 2.00000
8 -11.5628 2.00000
9 -10.5123 2.00000
10 -9.8458 2.00000
11 -9.4394 2.00000
12 -9.3459 2.00000
13 -8.9473 2.00000
14 -8.5918 2.00000
15 -8.5025 2.00000
16 -8.1862 2.00000
17 -7.8409 2.00000
18 -7.6080 2.00000
19 -7.0986 2.00000
20 -6.8938 2.00000
21 -6.7899 2.00000
22 -6.4583 2.00001
23 -6.3366 2.00031
24 -6.1577 2.01527
25 -5.9169 1.98525
26 0.0096 0.00000
27 0.0818 0.00000
28 0.5802 0.00000
29 0.6302 0.00000
30 0.7015 0.00000
31 1.1727 0.00000
32 1.3798 0.00000
33 1.5393 0.00000
34 1.5866 0.00000
35 1.7697 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2542 2.00000
2 -24.0203 2.00000
3 -23.6636 2.00000
4 -23.3345 2.00000
5 -14.0585 2.00000
6 -13.4306 2.00000
7 -12.5945 2.00000
8 -11.5633 2.00000
9 -10.5117 2.00000
10 -9.8461 2.00000
11 -9.4411 2.00000
12 -9.3468 2.00000
13 -8.9471 2.00000
14 -8.5924 2.00000
15 -8.5020 2.00000
16 -8.1863 2.00000
17 -7.8419 2.00000
18 -7.6085 2.00000
19 -7.1012 2.00000
20 -6.8951 2.00000
21 -6.7911 2.00000
22 -6.4594 2.00001
23 -6.3383 2.00029
24 -6.1531 2.01644
25 -5.9212 1.99566
26 0.0817 0.00000
27 0.1595 0.00000
28 0.5284 0.00000
29 0.6885 0.00000
30 0.7340 0.00000
31 0.9371 0.00000
32 1.3142 0.00000
33 1.4511 0.00000
34 1.6552 0.00000
35 1.7585 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2542 2.00000
2 -24.0203 2.00000
3 -23.6636 2.00000
4 -23.3345 2.00000
5 -14.0578 2.00000
6 -13.4304 2.00000
7 -12.5964 2.00000
8 -11.5636 2.00000
9 -10.5089 2.00000
10 -9.8455 2.00000
11 -9.4391 2.00000
12 -9.3508 2.00000
13 -8.9468 2.00000
14 -8.5917 2.00000
15 -8.5061 2.00000
16 -8.1879 2.00000
17 -7.8433 2.00000
18 -7.6073 2.00000
19 -7.0989 2.00000
20 -6.8932 2.00000
21 -6.7870 2.00000
22 -6.4646 2.00001
23 -6.3356 2.00032
24 -6.1576 2.01529
25 -5.9114 1.97117
26 0.0092 0.00000
27 0.1160 0.00000
28 0.4994 0.00000
29 0.6461 0.00000
30 0.9680 0.00000
31 1.0066 0.00000
32 1.0940 0.00000
33 1.5502 0.00000
34 1.5989 0.00000
35 1.6601 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2543 2.00000
2 -24.0203 2.00000
3 -23.6636 2.00000
4 -23.3344 2.00000
5 -14.0585 2.00000
6 -13.4305 2.00000
7 -12.5945 2.00000
8 -11.5635 2.00000
9 -10.5121 2.00000
10 -9.8466 2.00000
11 -9.4409 2.00000
12 -9.3458 2.00000
13 -8.9473 2.00000
14 -8.5917 2.00000
15 -8.5028 2.00000
16 -8.1867 2.00000
17 -7.8420 2.00000
18 -7.6090 2.00000
19 -7.1009 2.00000
20 -6.8917 2.00000
21 -6.7910 2.00000
22 -6.4599 2.00001
23 -6.3375 2.00030
24 -6.1582 2.01514
25 -5.9182 1.98855
26 0.0851 0.00000
27 0.1528 0.00000
28 0.4929 0.00000
29 0.6810 0.00000
30 0.7125 0.00000
31 1.0645 0.00000
32 1.2401 0.00000
33 1.4667 0.00000
34 1.6407 0.00000
35 1.6847 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2541 2.00000
2 -24.0204 2.00000
3 -23.6637 2.00000
4 -23.3344 2.00000
5 -14.0578 2.00000
6 -13.4304 2.00000
7 -12.5964 2.00000
8 -11.5633 2.00000
9 -10.5081 2.00000
10 -9.8454 2.00000
11 -9.4405 2.00000
12 -9.3513 2.00000
13 -8.9462 2.00000
14 -8.5916 2.00000
15 -8.5054 2.00000
16 -8.1873 2.00000
17 -7.8437 2.00000
18 -7.6070 2.00000
19 -7.1004 2.00000
20 -6.8941 2.00000
21 -6.7872 2.00000
22 -6.4649 2.00001
23 -6.3368 2.00031
24 -6.1520 2.01672
25 -5.9153 1.98126
26 0.0560 0.00000
27 0.1754 0.00000
28 0.5833 0.00000
29 0.6537 0.00000
30 0.8256 0.00000
31 1.0568 0.00000
32 1.1821 0.00000
33 1.3321 0.00000
34 1.5095 0.00000
35 1.6272 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2541 2.00000
2 -24.0203 2.00000
3 -23.6636 2.00000
4 -23.3346 2.00000
5 -14.0579 2.00000
6 -13.4302 2.00000
7 -12.5965 2.00000
8 -11.5637 2.00000
9 -10.5084 2.00000
10 -9.8460 2.00000
11 -9.4402 2.00000
12 -9.3503 2.00000
13 -8.9462 2.00000
14 -8.5910 2.00000
15 -8.5061 2.00000
16 -8.1878 2.00000
17 -7.8437 2.00000
18 -7.6074 2.00000
19 -7.1001 2.00000
20 -6.8907 2.00000
21 -6.7870 2.00000
22 -6.4656 2.00001
23 -6.3362 2.00031
24 -6.1574 2.01534
25 -5.9116 1.97165
26 0.0746 0.00000
27 0.1615 0.00000
28 0.4919 0.00000
29 0.6903 0.00000
30 0.8233 0.00000
31 1.0265 0.00000
32 1.1919 0.00000
33 1.4098 0.00000
34 1.5194 0.00000
35 1.6794 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2542 2.00000
2 -24.0203 2.00000
3 -23.6635 2.00000
4 -23.3346 2.00000
5 -14.0585 2.00000
6 -13.4305 2.00000
7 -12.5946 2.00000
8 -11.5634 2.00000
9 -10.5112 2.00000
10 -9.8464 2.00000
11 -9.4420 2.00000
12 -9.3462 2.00000
13 -8.9467 2.00000
14 -8.5916 2.00000
15 -8.5018 2.00000
16 -8.1863 2.00000
17 -7.8425 2.00000
18 -7.6087 2.00000
19 -7.1029 2.00000
20 -6.8925 2.00000
21 -6.7911 2.00000
22 -6.4604 2.00001
23 -6.3386 2.00029
24 -6.1528 2.01652
25 -5.9216 1.99638
26 0.0984 0.00000
27 0.2455 0.00000
28 0.5839 0.00000
29 0.6356 0.00000
30 0.8374 0.00000
31 0.9672 0.00000
32 1.2158 0.00000
33 1.3287 0.00000
34 1.4793 0.00000
35 1.6605 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2539 2.00000
2 -24.0198 2.00000
3 -23.6631 2.00000
4 -23.3341 2.00000
5 -14.0577 2.00000
6 -13.4301 2.00000
7 -12.5963 2.00000
8 -11.5631 2.00000
9 -10.5073 2.00000
10 -9.8456 2.00000
11 -9.4411 2.00000
12 -9.3505 2.00000
13 -8.9453 2.00000
14 -8.5905 2.00000
15 -8.5048 2.00000
16 -8.1869 2.00000
17 -7.8438 2.00000
18 -7.6066 2.00000
19 -7.1015 2.00000
20 -6.8911 2.00000
21 -6.7865 2.00000
22 -6.4657 2.00001
23 -6.3366 2.00031
24 -6.1514 2.01690
25 -5.9148 1.97997
26 0.1084 0.00000
27 0.2151 0.00000
28 0.5760 0.00000
29 0.6056 0.00000
30 0.9280 0.00000
31 1.1217 0.00000
32 1.1752 0.00000
33 1.3328 0.00000
34 1.4816 0.00000
35 1.6363 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
13.672 -16.751 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.751 20.554 0.059 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.059 -10.245 0.014 -0.038 12.654 -0.018 0.051
-0.020 0.026 0.014 -10.245 0.062 -0.018 12.654 -0.083
0.006 -0.008 -0.038 0.062 -10.332 0.051 -0.083 12.771
0.059 -0.075 12.654 -0.018 0.051 -15.549 0.025 -0.069
0.025 -0.032 -0.018 12.654 -0.083 0.025 -15.549 0.112
-0.008 0.010 0.051 -0.083 12.771 -0.069 0.112 -15.706
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.163 0.069 -0.021 0.066 0.028 -0.009
0.572 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.163 0.152 2.275 -0.028 0.075 0.286 -0.019 0.053
0.069 0.065 -0.028 2.291 -0.123 -0.019 0.288 -0.085
-0.021 -0.020 0.075 -0.123 2.450 0.053 -0.086 0.405
0.066 0.030 0.286 -0.019 0.053 0.040 -0.006 0.015
0.028 0.013 -0.019 0.288 -0.086 -0.006 0.042 -0.024
-0.009 -0.004 0.053 -0.085 0.405 0.015 -0.024 0.075
------------------------ 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 -31.03616 1052.51860 -122.41362 -45.54158 -62.03584 -587.99101
Hartree 727.38758 1449.24980 692.57202 -57.13216 -40.90700 -433.31851
E(xc) -204.33284 -203.41176 -204.46179 0.12128 -0.01642 -0.25916
Local -1280.34818 -3047.17413 -1166.08498 113.03755 103.05024 1012.89813
n-local 16.98018 16.26746 15.58855 0.19302 -0.43513 -0.22035
augment 7.48195 6.07611 8.25707 -0.70675 0.03520 0.23998
Kinetic 753.81845 715.91910 765.97573 -9.40903 0.50662 8.33974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5159667 -3.0217668 -3.0339758 0.5623161 0.1976669 -0.3111791
in kB -4.0310248 -4.8414063 -4.8609672 0.9009301 0.3166975 -0.4985640
external PRESSURE = -4.5777994 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
-----------------------------------------------------------------------------------------------
-.384E+02 0.187E+03 0.596E+02 0.410E+02 -.206E+03 -.678E+02 -.250E+01 0.191E+02 0.824E+01 -.156E-03 -.296E-03 0.282E-03
-.448E+02 -.413E+02 0.134E+03 0.355E+02 0.369E+02 -.146E+03 0.926E+01 0.441E+01 0.123E+02 0.672E-03 0.447E-03 0.362E-03
0.176E+02 0.527E+02 -.143E+03 -.440E+01 -.546E+02 0.153E+03 -.132E+02 0.196E+01 -.100E+02 -.484E-03 -.370E-03 -.603E-04
0.105E+03 -.139E+03 0.435E+02 -.130E+03 0.131E+03 -.714E+02 0.243E+02 0.753E+01 0.280E+02 -.545E-03 0.569E-03 -.130E-03
0.114E+03 0.136E+03 -.671E+01 -.117E+03 -.138E+03 0.632E+01 0.259E+01 0.228E+01 0.364E+00 -.667E-03 -.731E-03 0.522E-04
-.164E+03 0.606E+02 0.253E+02 0.168E+03 -.615E+02 -.252E+02 -.365E+01 0.954E+00 -.174E+00 0.998E-03 -.901E-03 0.365E-03
0.849E+02 -.389E+02 -.146E+03 -.866E+02 0.406E+02 0.149E+03 0.173E+01 -.156E+01 -.315E+01 -.370E-03 0.103E-02 -.196E-03
-.325E+02 -.144E+03 0.477E+02 0.324E+02 0.147E+03 -.479E+02 0.235E+00 -.368E+01 0.171E+00 -.561E-04 0.149E-02 0.655E-04
0.102E+02 0.426E+02 -.263E+02 -.102E+02 -.453E+02 0.281E+02 0.683E-01 0.262E+01 -.180E+01 -.634E-04 -.729E-04 -.309E-05
0.445E+02 0.144E+02 0.276E+02 -.470E+02 -.142E+02 -.295E+02 0.245E+01 -.105E+00 0.200E+01 -.315E-04 -.607E-04 0.613E-04
-.329E+02 0.259E+02 0.350E+02 0.344E+02 -.275E+02 -.374E+02 -.148E+01 0.155E+01 0.238E+01 0.777E-04 -.897E-04 -.151E-04
-.433E+02 0.142E+01 -.298E+02 0.452E+02 -.928E+00 0.322E+02 -.191E+01 -.471E+00 -.243E+01 0.936E-04 -.354E-04 0.444E-04
0.485E+02 0.754E+00 -.200E+02 -.516E+02 -.120E+01 0.205E+02 0.314E+01 0.400E+00 -.456E+00 -.354E-04 0.301E-04 0.634E-05
-.114E+02 -.160E+02 -.465E+02 0.129E+02 0.169E+02 0.491E+02 -.153E+01 -.878E+00 -.261E+01 -.172E-04 0.734E-04 0.528E-04
0.274E+02 -.266E+02 0.234E+02 -.304E+02 0.276E+02 -.239E+02 0.299E+01 -.976E+00 0.510E+00 0.339E-04 0.860E-04 0.301E-04
-.255E+02 -.244E+02 0.305E+02 0.274E+02 0.255E+02 -.327E+02 -.187E+01 -.113E+01 0.221E+01 -.177E-04 0.851E-04 0.840E-05
-.244E+02 -.286E+02 -.245E+02 0.253E+02 0.296E+02 0.272E+02 -.964E+00 -.102E+01 -.267E+01 -.273E-04 0.774E-04 -.168E-04
-.492E+02 -.866E+02 -.159E+02 0.554E+02 0.939E+02 0.170E+02 -.562E+01 -.673E+01 -.983E+00 -.417E-03 -.359E-03 -.767E-04
-----------------------------------------------------------------------------------------------
-.141E+02 -.242E+02 -.319E+02 -.497E-13 -.426E-13 -.117E-12 0.141E+02 0.242E+02 0.319E+02 -.101E-02 0.981E-03 0.832E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67552 2.38340 4.79363 0.034079 0.037071 0.004594
5.39498 4.76407 3.74133 -0.014977 -0.024526 0.006233
3.30266 3.73700 6.66870 -0.067342 0.069037 0.047881
2.77676 6.33242 5.99445 -0.611233 -0.781902 0.088704
3.29355 2.42640 5.67968 0.018945 0.000039 -0.026233
5.93437 3.32894 4.32215 0.034779 0.029934 -0.043746
2.63661 5.15866 7.16325 0.028646 0.148300 -0.175451
5.32995 6.40918 3.76364 0.097313 0.013836 0.001670
3.25993 1.19939 6.51740 -0.002697 -0.013097 0.020883
2.13336 2.47995 4.74801 -0.026428 0.023975 0.015444
6.62437 2.61118 3.22099 0.007842 -0.020648 -0.001806
6.84478 3.56160 5.48408 -0.049554 0.025351 -0.031893
1.18016 4.95997 7.37803 -0.000056 -0.043320 0.020325
3.36074 5.58122 8.39432 -0.019817 -0.017957 0.012407
3.94170 6.87511 3.51452 -0.029760 -0.025283 -0.055142
6.23004 6.95057 2.70485 0.032466 -0.005298 0.005695
5.78692 6.91845 5.09739 -0.012087 0.011516 -0.015681
3.39447 7.04767 6.12417 0.579881 0.572972 0.126116
-----------------------------------------------------------------------------------
total drift: 0.005857 -0.000320 -0.006835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3763905260 eV
energy without entropy= -90.3927321221 energy(sigma->0) = -90.38183772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.215
2 1.232 2.978 0.005 4.215
3 1.235 2.976 0.005 4.215
4 1.244 2.955 0.011 4.209
5 0.672 0.958 0.307 1.937
6 0.670 0.956 0.308 1.935
7 0.673 0.957 0.296 1.925
8 0.686 0.978 0.205 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.295
User time (sec): 160.375
System time (sec): 0.920
Elapsed time (sec): 161.505
Maximum memory used (kb): 890372.
Average memory used (kb): N/A
Minor page faults: 166490
Major page faults: 0
Voluntary context switches: 3105