./iterations/neb0_image01_iter18_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:18:07
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 0.243 0.472- 5 1.64 6 1.65
2 0.558 0.475 0.367- 6 1.64 8 1.66
3 0.332 0.379 0.659- 5 1.63 7 1.65
4 0.271 0.645 0.627- 18 0.99 7 1.65
5 0.328 0.250 0.557- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.601 0.331 0.431- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.267 0.514 0.727- 13 1.49 14 1.50 4 1.65 3 1.65
8 0.528 0.638 0.372- 16 1.47 17 1.49 15 1.51 2 1.66
9 0.317 0.126 0.639- 5 1.49
10 0.214 0.263 0.462- 5 1.49
11 0.675 0.249 0.330- 6 1.49
12 0.685 0.350 0.554- 6 1.50
13 0.122 0.489 0.747- 7 1.49
14 0.342 0.532 0.856- 7 1.50
15 0.387 0.682 0.338- 8 1.51
16 0.613 0.704 0.271- 8 1.47
17 0.559 0.689 0.508- 8 1.49
18 0.342 0.712 0.616- 4 0.99
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)
0.467791600 0.242824420 0.471504340
0.557927150 0.475436110 0.366568900
0.332264150 0.378590520 0.658554110
0.270877120 0.644825280 0.627026820
0.327767550 0.250386380 0.557258160
0.601475500 0.330970460 0.431143030
0.267149970 0.513907660 0.727039580
0.528035680 0.638152370 0.371626750
0.317045180 0.125770620 0.638624230
0.213617530 0.263290790 0.461674320
0.674769050 0.249179000 0.329916480
0.685049960 0.349974580 0.554201950
0.121951740 0.489221390 0.747018440
0.341891280 0.532496250 0.855702170
0.387498680 0.682479150 0.338243580
0.613252280 0.704421510 0.271174750
0.559300190 0.688694710 0.508139680
0.342421520 0.711896740 0.615640710
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)
0.46779160 0.24282442 0.47150434
0.55792715 0.47543611 0.36656890
0.33226415 0.37859052 0.65855411
0.27087712 0.64482528 0.62702682
0.32776755 0.25038638 0.55725816
0.60147550 0.33097046 0.43114303
0.26714997 0.51390766 0.72703958
0.52803568 0.63815237 0.37162675
0.31704518 0.12577062 0.63862423
0.21361753 0.26329079 0.46167432
0.67476905 0.24917900 0.32991648
0.68504996 0.34997458 0.55420195
0.12195174 0.48922139 0.74701844
0.34189128 0.53249625 0.85570217
0.38749868 0.68247915 0.33824358
0.61325228 0.70442151 0.27117475
0.55930019 0.68869471 0.50813968
0.34242152 0.71189674 0.61564071
position of ions in cartesian coordinates (Angst):
4.67791600 2.42824420 4.71504340
5.57927150 4.75436110 3.66568900
3.32264150 3.78590520 6.58554110
2.70877120 6.44825280 6.27026820
3.27767550 2.50386380 5.57258160
6.01475500 3.30970460 4.31143030
2.67149970 5.13907660 7.27039580
5.28035680 6.38152370 3.71626750
3.17045180 1.25770620 6.38624230
2.13617530 2.63290790 4.61674320
6.74769050 2.49179000 3.29916480
6.85049960 3.49974580 5.54201950
1.21951740 4.89221390 7.47018440
3.41891280 5.32496250 8.55702170
3.87498680 6.82479150 3.38243580
6.13252280 7.04421510 2.71174750
5.59300190 6.88694710 5.08139680
3.42421520 7.11896740 6.15640710
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 4054 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3648285E+03 (-0.1428742E+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 = 855.15261648
-Hartree energ DENC = -2651.81891414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74316989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00204061
eigenvalues EBANDS = -270.97522461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.82850623 eV
energy without entropy = 364.82646562 energy(sigma->0) = 364.82782602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3623174E+03 (-0.3503142E+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 = 855.15261648
-Hartree energ DENC = -2651.81891414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74316989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00215490
eigenvalues EBANDS = -633.29272757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51111756 eV
energy without entropy = 2.50896266 energy(sigma->0) = 2.51039926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9819691E+02 (-0.9786807E+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 = 855.15261648
-Hartree energ DENC = -2651.81891414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74316989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02249879
eigenvalues EBANDS = -731.50998158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68579257 eV
energy without entropy = -95.70829136 energy(sigma->0) = -95.69329217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4379564E+01 (-0.4369528E+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 = 855.15261648
-Hartree energ DENC = -2651.81891414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74316989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03160532
eigenvalues EBANDS = -735.89865215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.06535661 eV
energy without entropy = -100.09696193 energy(sigma->0) = -100.07589172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8766111E-01 (-0.8761109E-01)
number of electron 50.0000016 magnetization
augmentation part 2.6745919 magnetization
Broyden mixing:
rms(total) = 0.22113E+01 rms(broyden)= 0.22103E+01
rms(prec ) = 0.27221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2651.81891414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74316989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03111652
eigenvalues EBANDS = -735.98582446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15301772 eV
energy without entropy = -100.18413424 energy(sigma->0) = -100.16338989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8592022E+01 (-0.3109511E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1111486 magnetization
Broyden mixing:
rms(total) = 0.11589E+01 rms(broyden)= 0.11585E+01
rms(prec ) = 0.12918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2754.38060287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.48318906
PAW double counting = 3090.58122838 -3028.99055029
entropy T*S EENTRO = 0.01920472
eigenvalues EBANDS = -630.06123250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56099583 eV
energy without entropy = -91.58020054 energy(sigma->0) = -91.56739740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8013427E+00 (-0.1816041E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0247583 magnetization
Broyden mixing:
rms(total) = 0.48179E+00 rms(broyden)= 0.48173E+00
rms(prec ) = 0.58823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.1408 1.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2779.86508923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.52927243
PAW double counting = 4681.53007704 -4620.05035683
entropy T*S EENTRO = 0.01790802
eigenvalues EBANDS = -605.70923226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75965315 eV
energy without entropy = -90.77756117 energy(sigma->0) = -90.76562249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3784060E+00 (-0.5637729E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0475693 magnetization
Broyden mixing:
rms(total) = 0.16804E+00 rms(broyden)= 0.16802E+00
rms(prec ) = 0.22840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2015 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2794.63694904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.75859469
PAW double counting = 5379.47081748 -5317.99210615
entropy T*S EENTRO = 0.01728417
eigenvalues EBANDS = -591.78665603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38124720 eV
energy without entropy = -90.39853136 energy(sigma->0) = -90.38700859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8448630E-01 (-0.1381691E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0506602 magnetization
Broyden mixing:
rms(total) = 0.43290E-01 rms(broyden)= 0.43267E-01
rms(prec ) = 0.85117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.3567 1.1075 1.1075 1.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2810.59383705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78876216
PAW double counting = 5679.81786962 -5618.39502435
entropy T*S EENTRO = 0.01699353
eigenvalues EBANDS = -576.71929248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29676089 eV
energy without entropy = -90.31375442 energy(sigma->0) = -90.30242540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5709734E-02 (-0.4157415E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0404455 magnetization
Broyden mixing:
rms(total) = 0.30626E-01 rms(broyden)= 0.30613E-01
rms(prec ) = 0.53316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
2.2552 2.2552 1.1031 1.1031 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2818.88047798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13959559
PAW double counting = 5713.96926689 -5652.55986622
entropy T*S EENTRO = 0.01684868
eigenvalues EBANDS = -568.76418580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29105116 eV
energy without entropy = -90.30789984 energy(sigma->0) = -90.29666739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3737638E-02 (-0.6267597E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0417345 magnetization
Broyden mixing:
rms(total) = 0.15886E-01 rms(broyden)= 0.15885E-01
rms(prec ) = 0.34025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
2.6319 1.9770 1.0607 1.0607 1.2020 1.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2820.32399947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11889143
PAW double counting = 5668.45256807 -5607.01481014
entropy T*S EENTRO = 0.01670449
eigenvalues EBANDS = -567.33191085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29478880 eV
energy without entropy = -90.31149329 energy(sigma->0) = -90.30035696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3331508E-02 (-0.6571530E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0461909 magnetization
Broyden mixing:
rms(total) = 0.11933E-01 rms(broyden)= 0.11922E-01
rms(prec ) = 0.22735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
2.6169 2.6169 0.9495 1.1267 1.1267 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2822.48540334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17696012
PAW double counting = 5662.35352062 -5600.90182934
entropy T*S EENTRO = 0.01652218
eigenvalues EBANDS = -565.24565823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29812031 eV
energy without entropy = -90.31464249 energy(sigma->0) = -90.30362770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2871015E-02 (-0.1099778E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0458437 magnetization
Broyden mixing:
rms(total) = 0.76677E-02 rms(broyden)= 0.76673E-02
rms(prec ) = 0.14786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
3.4557 2.3430 2.1627 0.9370 1.0916 1.0916 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2823.48987968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16761353
PAW double counting = 5643.00442456 -5581.54889578
entropy T*S EENTRO = 0.01650712
eigenvalues EBANDS = -564.23852875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30099132 eV
energy without entropy = -90.31749844 energy(sigma->0) = -90.30649370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2926251E-02 (-0.1700114E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0439760 magnetization
Broyden mixing:
rms(total) = 0.55471E-02 rms(broyden)= 0.55426E-02
rms(prec ) = 0.91557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
4.3145 2.6347 2.2024 1.1327 1.1327 1.0545 0.9252 1.0224 1.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2824.96607391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20501361
PAW double counting = 5655.47352175 -5594.01923942
entropy T*S EENTRO = 0.01645404
eigenvalues EBANDS = -562.80136132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30391757 eV
energy without entropy = -90.32037162 energy(sigma->0) = -90.30940225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2166267E-02 (-0.3846608E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0435025 magnetization
Broyden mixing:
rms(total) = 0.32430E-02 rms(broyden)= 0.32416E-02
rms(prec ) = 0.52897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7554
5.1589 2.6995 2.2843 1.0631 1.0631 1.3692 1.0923 1.0923 0.8543 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2825.30527871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20604784
PAW double counting = 5655.46585199 -5594.01288701
entropy T*S EENTRO = 0.01637998
eigenvalues EBANDS = -562.46396560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30608384 eV
energy without entropy = -90.32246382 energy(sigma->0) = -90.31154383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1143551E-02 (-0.3407058E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0444030 magnetization
Broyden mixing:
rms(total) = 0.29797E-02 rms(broyden)= 0.29774E-02
rms(prec ) = 0.43036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8368
5.8738 2.9729 2.5107 1.7790 0.9008 1.0223 1.0223 1.0905 1.0905 0.9710
0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2825.40202755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20306184
PAW double counting = 5654.12272232 -5592.66751075
entropy T*S EENTRO = 0.01635598
eigenvalues EBANDS = -562.36759690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30722739 eV
energy without entropy = -90.32358337 energy(sigma->0) = -90.31267938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9182002E-03 (-0.1375033E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0449500 magnetization
Broyden mixing:
rms(total) = 0.22424E-02 rms(broyden)= 0.22419E-02
rms(prec ) = 0.29466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
6.4728 3.0881 2.5168 2.0321 1.0029 1.0029 1.1033 1.1033 1.0630 0.9024
0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2825.43930715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19927240
PAW double counting = 5654.06785725 -5592.61140546
entropy T*S EENTRO = 0.01636067
eigenvalues EBANDS = -562.32869098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30814559 eV
energy without entropy = -90.32450626 energy(sigma->0) = -90.31359915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2385388E-03 (-0.8716047E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0446787 magnetization
Broyden mixing:
rms(total) = 0.11551E-02 rms(broyden)= 0.11536E-02
rms(prec ) = 0.15386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
6.7668 3.4641 2.4640 2.4640 1.5585 0.9997 0.9997 1.0934 1.0934 1.0412
1.0412 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2825.42992693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19825020
PAW double counting = 5654.82990190 -5593.37353289
entropy T*S EENTRO = 0.01636482
eigenvalues EBANDS = -562.33720890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30838413 eV
energy without entropy = -90.32474895 energy(sigma->0) = -90.31383907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.1942530E-03 (-0.3018349E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0444274 magnetization
Broyden mixing:
rms(total) = 0.48980E-03 rms(broyden)= 0.48936E-03
rms(prec ) = 0.64278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
7.3930 4.0782 2.7192 2.3237 1.8258 0.9962 0.9962 1.1092 1.1092 1.0549
1.0549 0.9814 0.9245 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2825.42398357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19850052
PAW double counting = 5655.85726663 -5594.40122625
entropy T*S EENTRO = 0.01635418
eigenvalues EBANDS = -562.34325757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30857838 eV
energy without entropy = -90.32493256 energy(sigma->0) = -90.31402978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4327709E-04 (-0.6365008E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0443260 magnetization
Broyden mixing:
rms(total) = 0.53220E-03 rms(broyden)= 0.53213E-03
rms(prec ) = 0.65668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9596
7.5840 4.3036 2.6888 2.2465 1.6642 1.5768 1.0123 1.0123 1.1530 1.1530
1.0802 1.0802 0.9745 0.9745 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2825.43717989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19954641
PAW double counting = 5656.34659703 -5594.89092582
entropy T*S EENTRO = 0.01635434
eigenvalues EBANDS = -562.33078141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30862166 eV
energy without entropy = -90.32497601 energy(sigma->0) = -90.31407311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3001522E-04 (-0.3194693E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0443357 magnetization
Broyden mixing:
rms(total) = 0.30230E-03 rms(broyden)= 0.30228E-03
rms(prec ) = 0.38995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
7.7169 4.7210 2.7252 2.7252 1.9525 1.7520 1.0022 1.0022 1.1523 1.1523
1.1115 1.1115 0.9623 0.9623 0.9327 0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2825.42618809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19899180
PAW double counting = 5655.54555613 -5594.09001139
entropy T*S EENTRO = 0.01635571
eigenvalues EBANDS = -562.34112349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30865168 eV
energy without entropy = -90.32500738 energy(sigma->0) = -90.31410358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1383951E-04 (-0.3852241E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0444220 magnetization
Broyden mixing:
rms(total) = 0.14122E-03 rms(broyden)= 0.14097E-03
rms(prec ) = 0.17852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9469
7.7203 4.8056 2.7398 2.7398 1.8025 1.8025 1.2443 1.2443 1.0088 1.0088
1.1520 1.1520 0.9604 0.9604 0.9923 0.9025 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2825.41309699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19828347
PAW double counting = 5654.99672222 -5593.54104831
entropy T*S EENTRO = 0.01635365
eigenvalues EBANDS = -562.35364723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30866552 eV
energy without entropy = -90.32501916 energy(sigma->0) = -90.31411673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1722297E-05 (-0.1044732E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0444220 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.15261648
-Hartree energ DENC = -2825.41503419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19837385
PAW double counting = 5655.05897171 -5593.60327720
entropy T*S EENTRO = 0.01635146
eigenvalues EBANDS = -562.35182054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30866724 eV
energy without entropy = -90.32501869 energy(sigma->0) = -90.31411772
--------------------------------------------------------------------------------------------------------
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 -79.5808 2 -79.7812 3 -79.6374 4 -79.6768 5 -93.0767
6 -93.1430 7 -93.0289 8 -92.8858 9 -39.6183 10 -39.5982
11 -39.6002 12 -39.5811 13 -39.5307 14 -39.6081 15 -39.7061
16 -39.7639 17 -39.9172 18 -43.8195
E-fermi : -5.7421 XC(G=0): -2.6602 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1405 2.00000
2 -23.9464 2.00000
3 -23.6472 2.00000
4 -23.2785 2.00000
5 -14.0769 2.00000
6 -13.5215 2.00000
7 -12.6837 2.00000
8 -11.6235 2.00000
9 -10.5726 2.00000
10 -9.7649 2.00000
11 -9.4033 2.00000
12 -9.2477 2.00000
13 -8.9853 2.00000
14 -8.5512 2.00000
15 -8.4361 2.00000
16 -8.1704 2.00000
17 -7.8608 2.00000
18 -7.5909 2.00000
19 -7.1096 2.00000
20 -6.9073 2.00000
21 -6.7412 2.00000
22 -6.5235 2.00000
23 -6.3339 2.00023
24 -6.1437 2.01559
25 -5.9042 1.98523
26 -0.1034 0.00000
27 0.0235 0.00000
28 0.5286 0.00000
29 0.6311 0.00000
30 0.7313 0.00000
31 1.1753 0.00000
32 1.3125 0.00000
33 1.5224 0.00000
34 1.6076 0.00000
35 1.7472 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1410 2.00000
2 -23.9470 2.00000
3 -23.6476 2.00000
4 -23.2790 2.00000
5 -14.0771 2.00000
6 -13.5217 2.00000
7 -12.6843 2.00000
8 -11.6240 2.00000
9 -10.5723 2.00000
10 -9.7644 2.00000
11 -9.4059 2.00000
12 -9.2482 2.00000
13 -8.9852 2.00000
14 -8.5517 2.00000
15 -8.4357 2.00000
16 -8.1705 2.00000
17 -7.8622 2.00000
18 -7.5915 2.00000
19 -7.1118 2.00000
20 -6.9089 2.00000
21 -6.7421 2.00000
22 -6.5247 2.00000
23 -6.3362 2.00022
24 -6.1388 2.01687
25 -5.9087 1.99591
26 -0.0867 0.00000
27 0.1341 0.00000
28 0.5697 0.00000
29 0.6682 0.00000
30 0.7772 0.00000
31 0.9402 0.00000
32 1.2845 0.00000
33 1.4303 0.00000
34 1.6108 0.00000
35 1.6799 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1410 2.00000
2 -23.9469 2.00000
3 -23.6476 2.00000
4 -23.2789 2.00000
5 -14.0765 2.00000
6 -13.5215 2.00000
7 -12.6861 2.00000
8 -11.6242 2.00000
9 -10.5699 2.00000
10 -9.7646 2.00000
11 -9.4037 2.00000
12 -9.2502 2.00000
13 -8.9850 2.00000
14 -8.5512 2.00000
15 -8.4409 2.00000
16 -8.1717 2.00000
17 -7.8643 2.00000
18 -7.5907 2.00000
19 -7.1092 2.00000
20 -6.9084 2.00000
21 -6.7384 2.00000
22 -6.5277 2.00000
23 -6.3317 2.00025
24 -6.1443 2.01542
25 -5.8988 1.97140
26 -0.0888 0.00000
27 0.0432 0.00000
28 0.4797 0.00000
29 0.6673 0.00000
30 0.8845 0.00000
31 0.9939 0.00000
32 1.1571 0.00000
33 1.4319 0.00000
34 1.5461 0.00000
35 1.7201 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1410 2.00000
2 -23.9469 2.00000
3 -23.6477 2.00000
4 -23.2789 2.00000
5 -14.0773 2.00000
6 -13.5215 2.00000
7 -12.6842 2.00000
8 -11.6242 2.00000
9 -10.5723 2.00000
10 -9.7656 2.00000
11 -9.4047 2.00000
12 -9.2486 2.00000
13 -8.9846 2.00000
14 -8.5500 2.00000
15 -8.4367 2.00000
16 -8.1723 2.00000
17 -7.8616 2.00000
18 -7.5916 2.00000
19 -7.1115 2.00000
20 -6.9060 2.00000
21 -6.7413 2.00000
22 -6.5242 2.00000
23 -6.3360 2.00022
24 -6.1450 2.01526
25 -5.9052 1.98781
26 -0.0854 0.00000
27 0.1457 0.00000
28 0.4629 0.00000
29 0.6910 0.00000
30 0.7469 0.00000
31 1.0439 0.00000
32 1.2330 0.00000
33 1.4113 0.00000
34 1.6024 0.00000
35 1.6828 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1410 2.00000
2 -23.9469 2.00000
3 -23.6477 2.00000
4 -23.2788 2.00000
5 -14.0765 2.00000
6 -13.5214 2.00000
7 -12.6863 2.00000
8 -11.6240 2.00000
9 -10.5693 2.00000
10 -9.7637 2.00000
11 -9.4058 2.00000
12 -9.2502 2.00000
13 -8.9845 2.00000
14 -8.5510 2.00000
15 -8.4401 2.00000
16 -8.1711 2.00000
17 -7.8650 2.00000
18 -7.5905 2.00000
19 -7.1109 2.00000
20 -6.9090 2.00000
21 -6.7384 2.00000
22 -6.5283 2.00000
23 -6.3333 2.00024
24 -6.1386 2.01693
25 -5.9027 1.98150
26 -0.0762 0.00000
27 0.1158 0.00000
28 0.5892 0.00000
29 0.7132 0.00000
30 0.8585 0.00000
31 0.9768 0.00000
32 1.2020 0.00000
33 1.2925 0.00000
34 1.5425 0.00000
35 1.5797 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1409 2.00000
2 -23.9468 2.00000
3 -23.6476 2.00000
4 -23.2790 2.00000
5 -14.0766 2.00000
6 -13.5212 2.00000
7 -12.6863 2.00000
8 -11.6243 2.00000
9 -10.5694 2.00000
10 -9.7650 2.00000
11 -9.4045 2.00000
12 -9.2506 2.00000
13 -8.9839 2.00000
14 -8.5493 2.00000
15 -8.4411 2.00000
16 -8.1729 2.00000
17 -7.8646 2.00000
18 -7.5909 2.00000
19 -7.1102 2.00000
20 -6.9064 2.00000
21 -6.7377 2.00000
22 -6.5278 2.00000
23 -6.3330 2.00024
24 -6.1448 2.01532
25 -5.8986 1.97094
26 -0.0349 0.00000
27 0.0881 0.00000
28 0.4799 0.00000
29 0.7074 0.00000
30 0.8223 0.00000
31 1.0152 0.00000
32 1.1384 0.00000
33 1.2968 0.00000
34 1.5267 0.00000
35 1.7376 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1408 2.00000
2 -23.9470 2.00000
3 -23.6476 2.00000
4 -23.2790 2.00000
5 -14.0772 2.00000
6 -13.5215 2.00000
7 -12.6844 2.00000
8 -11.6241 2.00000
9 -10.5716 2.00000
10 -9.7647 2.00000
11 -9.4067 2.00000
12 -9.2488 2.00000
13 -8.9841 2.00000
14 -8.5498 2.00000
15 -8.4360 2.00000
16 -8.1716 2.00000
17 -7.8624 2.00000
18 -7.5916 2.00000
19 -7.1129 2.00000
20 -6.9068 2.00000
21 -6.7411 2.00000
22 -6.5250 2.00000
23 -6.3375 2.00021
24 -6.1392 2.01676
25 -5.9088 1.99619
26 -0.0746 0.00000
27 0.2200 0.00000
28 0.6197 0.00000
29 0.6726 0.00000
30 0.8521 0.00000
31 0.9607 0.00000
32 1.1899 0.00000
33 1.2809 0.00000
34 1.4480 0.00000
35 1.5704 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1405 2.00000
2 -23.9466 2.00000
3 -23.6472 2.00000
4 -23.2785 2.00000
5 -14.0764 2.00000
6 -13.5210 2.00000
7 -12.6861 2.00000
8 -11.6239 2.00000
9 -10.5685 2.00000
10 -9.7638 2.00000
11 -9.4063 2.00000
12 -9.2504 2.00000
13 -8.9829 2.00000
14 -8.5486 2.00000
15 -8.4398 2.00000
16 -8.1720 2.00000
17 -7.8650 2.00000
18 -7.5902 2.00000
19 -7.1113 2.00000
20 -6.9065 2.00000
21 -6.7369 2.00000
22 -6.5282 2.00000
23 -6.3341 2.00023
24 -6.1384 2.01697
25 -5.9021 1.98005
26 -0.0325 0.00000
27 0.1560 0.00000
28 0.5961 0.00000
29 0.6388 0.00000
30 0.9444 0.00000
31 1.0858 0.00000
32 1.1622 0.00000
33 1.3184 0.00000
34 1.5190 0.00000
35 1.5640 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.662 -16.739 -0.045 -0.022 0.005 0.056 0.028 -0.006
-16.739 20.538 0.057 0.028 -0.006 -0.072 -0.036 0.007
-0.045 0.057 -10.228 0.010 -0.036 12.631 -0.013 0.048
-0.022 0.028 0.010 -10.228 0.059 -0.013 12.631 -0.078
0.005 -0.006 -0.036 0.059 -10.326 0.048 -0.078 12.762
0.056 -0.072 12.631 -0.013 0.048 -15.517 0.018 -0.064
0.028 -0.036 -0.013 12.631 -0.078 0.018 -15.518 0.105
-0.006 0.007 0.048 -0.078 12.762 -0.064 0.105 -15.694
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.154 0.076 -0.016 0.062 0.031 -0.006
0.569 0.139 0.145 0.072 -0.014 0.029 0.014 -0.003
0.154 0.145 2.263 -0.017 0.068 0.279 -0.013 0.049
0.076 0.072 -0.017 2.282 -0.117 -0.013 0.283 -0.081
-0.016 -0.014 0.068 -0.117 2.459 0.049 -0.081 0.414
0.062 0.029 0.279 -0.013 0.049 0.039 -0.004 0.014
0.031 0.014 -0.013 0.283 -0.081 -0.004 0.040 -0.023
-0.006 -0.003 0.049 -0.081 0.414 0.014 -0.023 0.078
------------------------ 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 -19.40970 984.69317 -110.13288 -65.45161 -29.29293 -577.86302
Hartree 727.14460 1396.65558 701.62733 -59.29320 -10.75940 -420.87913
E(xc) -203.96210 -203.17351 -204.23266 0.07632 -0.03339 -0.30945
Local -1288.45724 -2930.28089 -1187.39130 132.73108 37.13982 986.53014
n-local 16.22237 16.09635 15.90791 -0.31529 -0.92532 0.05648
augment 7.35679 6.34890 8.32093 -0.53829 0.27120 0.44397
Kinetic 749.58231 716.99541 765.00425 -6.60955 4.28111 11.43500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9899040 -5.1319335 -3.3633639 0.5994563 0.6810994 -0.5860165
in kB -6.3925338 -8.2222675 -5.3887053 0.9604352 1.0912420 -0.9389023
external PRESSURE = -6.6678355 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.181E+03 0.643E+02 0.318E+02 -.200E+03 -.734E+02 -.177E+01 0.183E+02 0.902E+01 -.260E-04 -.487E-03 0.173E-03
-.658E+02 -.449E+02 0.132E+03 0.637E+02 0.414E+02 -.146E+03 0.196E+01 0.372E+01 0.141E+02 0.158E-03 0.277E-03 -.177E-03
0.148E+02 0.464E+02 -.122E+03 -.161E+01 -.470E+02 0.130E+03 -.132E+02 0.837E+00 -.750E+01 -.169E-03 -.165E-03 0.285E-03
0.100E+03 -.152E+03 0.160E+02 -.130E+03 0.151E+03 -.318E+02 0.300E+02 0.105E+01 0.156E+02 -.223E-03 0.549E-03 0.180E-03
0.119E+03 0.131E+03 0.278E+01 -.121E+03 -.133E+03 -.301E+01 0.258E+01 0.169E+01 0.129E+00 -.266E-03 -.272E-03 0.206E-03
-.161E+03 0.626E+02 0.163E+02 0.165E+03 -.645E+02 -.153E+02 -.350E+01 0.156E+01 -.900E+00 0.467E-03 -.609E-03 0.289E-03
0.724E+02 -.257E+02 -.148E+03 -.746E+02 0.261E+02 0.151E+03 0.225E+01 -.523E+00 -.319E+01 -.120E-03 0.372E-03 0.301E-04
-.117E+02 -.137E+03 0.445E+02 0.122E+02 0.142E+03 -.446E+02 -.704E+00 -.499E+01 0.794E-01 -.110E-03 0.900E-03 0.247E-04
0.125E+02 0.427E+02 -.244E+02 -.127E+02 -.453E+02 0.260E+02 0.224E+00 0.262E+01 -.172E+01 -.347E-04 -.706E-04 0.326E-04
0.439E+02 0.115E+02 0.289E+02 -.462E+02 -.113E+02 -.309E+02 0.238E+01 -.268E+00 0.201E+01 -.425E-04 -.403E-04 0.392E-04
-.335E+02 0.279E+02 0.314E+02 0.349E+02 -.295E+02 -.335E+02 -.155E+01 0.176E+01 0.212E+01 0.600E-04 -.899E-04 -.231E-04
-.411E+02 0.248E+01 -.319E+02 0.427E+02 -.200E+01 0.343E+02 -.173E+01 -.351E+00 -.255E+01 0.816E-04 -.305E-04 0.737E-04
0.483E+02 0.342E+01 -.202E+02 -.514E+02 -.390E+01 0.207E+02 0.312E+01 0.517E+00 -.414E+00 -.366E-04 0.869E-05 0.281E-04
-.124E+02 -.932E+01 -.462E+02 0.138E+02 0.978E+01 0.487E+02 -.154E+01 -.340E+00 -.267E+01 0.424E-05 0.283E-04 0.396E-04
0.286E+02 -.237E+02 0.225E+02 -.312E+02 0.242E+02 -.230E+02 0.279E+01 -.957E+00 0.679E+00 0.104E-05 0.881E-04 0.202E-05
-.236E+02 -.271E+02 0.294E+02 0.258E+02 0.287E+02 -.317E+02 -.183E+01 -.145E+01 0.220E+01 -.296E-05 0.876E-04 -.252E-04
-.205E+02 -.291E+02 -.244E+02 0.212E+02 0.302E+02 0.274E+02 -.701E+00 -.104E+01 -.280E+01 -.185E-04 0.963E-04 0.416E-04
-.530E+02 -.771E+02 0.445E+01 0.580E+02 0.817E+02 -.524E+01 -.550E+01 -.545E+01 0.107E+01 -.164E-03 -.829E-04 0.545E-04
-----------------------------------------------------------------------------------------------
-.133E+02 -.167E+02 -.253E+02 0.284E-13 -.284E-13 0.409E-13 0.133E+02 0.167E+02 0.253E+02 -.442E-03 0.560E-03 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67792 2.42824 4.71504 0.087612 0.102897 -0.035529
5.57927 4.75436 3.66569 -0.180053 0.221592 -0.043570
3.32264 3.78591 6.58554 0.001709 0.277920 0.115545
2.70877 6.44825 6.27027 0.461503 0.607508 -0.122179
3.27768 2.50386 5.57258 0.012903 -0.120620 -0.107735
6.01475 3.30970 4.31143 -0.103784 -0.285103 0.125923
2.67150 5.13908 7.27040 0.025828 -0.116917 0.018173
5.28036 6.38152 3.71627 -0.160526 -0.057288 -0.078715
3.17045 1.25771 6.38624 0.006138 0.041145 -0.059039
2.13618 2.63291 4.61674 0.047738 -0.007948 0.053939
6.74769 2.49179 3.29916 -0.077295 0.204629 0.015148
6.85050 3.49975 5.54202 -0.094829 0.120488 -0.143181
1.21952 4.89221 7.47018 0.011135 0.031802 0.056346
3.41891 5.32496 8.55702 -0.072098 0.118410 -0.192178
3.87499 6.82479 3.38244 0.179191 -0.460690 0.106413
6.13252 7.04422 2.71175 0.292682 0.083613 -0.122595
5.59300 6.88695 5.08140 0.052356 0.069165 0.129728
3.42422 7.11897 6.15641 -0.490210 -0.830603 0.283507
-----------------------------------------------------------------------------------
total drift: -0.013811 0.023251 0.024027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3086672375 eV
energy without entropy= -90.3250186948 energy(sigma->0) = -90.31411772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.211
2 1.231 2.974 0.004 4.209
3 1.234 2.979 0.004 4.218
4 1.239 2.947 0.009 4.195
5 0.671 0.957 0.309 1.937
6 0.669 0.947 0.302 1.917
7 0.670 0.952 0.300 1.922
8 0.684 0.974 0.202 1.860
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.151 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.147 0.005 0.000 0.153
--------------------------------------------------
tot 9.14 15.71 1.14 25.99
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 162.397
User time (sec): 160.973
System time (sec): 1.424
Elapsed time (sec): 162.768
Maximum memory used (kb): 897828.
Average memory used (kb): N/A
Minor page faults: 167040
Major page faults: 0
Voluntary context switches: 6874