iterations/neb0_image03_iter73_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 23:53:00
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 0.233 0.481- 5 1.64 6 1.65
2 0.529 0.477 0.388- 6 1.63 8 1.65
3 0.327 0.369 0.669- 7 1.64 5 1.64
4 0.316 0.618 0.585- 18 0.96 7 1.66
5 0.330 0.237 0.571- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.590 0.333 0.434- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.272 0.518 0.709- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.530 0.642 0.388- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.328 0.118 0.659- 5 1.49
10 0.214 0.240 0.479- 5 1.49
11 0.658 0.269 0.318- 6 1.49
12 0.682 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.337 0.560 0.836- 7 1.49
15 0.393 0.697 0.368- 8 1.49
16 0.612 0.689 0.273- 8 1.49
17 0.594 0.693 0.513- 8 1.50
18 0.307 0.714 0.590- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467992650 0.233043160 0.481475720
0.528859360 0.477102100 0.387527560
0.326911980 0.369107000 0.668600530
0.316377770 0.617832540 0.584548000
0.330334690 0.237403420 0.571018500
0.589977290 0.332876830 0.433696650
0.272171320 0.517803500 0.709051300
0.529631660 0.642090790 0.388065190
0.327966450 0.117892460 0.659352590
0.213676170 0.239761950 0.479043790
0.657602050 0.268674030 0.317840620
0.682334180 0.352925320 0.548680390
0.123760670 0.513909350 0.721275900
0.337207670 0.560069490 0.836402780
0.392613110 0.696605600 0.368366480
0.612069850 0.688748030 0.272703080
0.593625320 0.693028280 0.513245320
0.306973930 0.713644090 0.590163600
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)
0.46799265 0.23304316 0.48147572
0.52885936 0.47710210 0.38752756
0.32691198 0.36910700 0.66860053
0.31637777 0.61783254 0.58454800
0.33033469 0.23740342 0.57101850
0.58997729 0.33287683 0.43369665
0.27217132 0.51780350 0.70905130
0.52963166 0.64209079 0.38806519
0.32796645 0.11789246 0.65935259
0.21367617 0.23976195 0.47904379
0.65760205 0.26867403 0.31784062
0.68233418 0.35292532 0.54868039
0.12376067 0.51390935 0.72127590
0.33720767 0.56006949 0.83640278
0.39261311 0.69660560 0.36836648
0.61206985 0.68874803 0.27270308
0.59362532 0.69302828 0.51324532
0.30697393 0.71364409 0.59016360
position of ions in cartesian coordinates (Angst):
4.67992650 2.33043160 4.81475720
5.28859360 4.77102100 3.87527560
3.26911980 3.69107000 6.68600530
3.16377770 6.17832540 5.84548000
3.30334690 2.37403420 5.71018500
5.89977290 3.32876830 4.33696650
2.72171320 5.17803500 7.09051300
5.29631660 6.42090790 3.88065190
3.27966450 1.17892460 6.59352590
2.13676170 2.39761950 4.79043790
6.57602050 2.68674030 3.17840620
6.82334180 3.52925320 5.48680390
1.23760670 5.13909350 7.21275900
3.37207670 5.60069490 8.36402780
3.92613110 6.96605600 3.68366480
6.12069850 6.88748030 2.72703080
5.93625320 6.93028280 5.13245320
3.06973930 7.13644090 5.90163600
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3677875E+03 (-0.1432321E+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 = 978.95731099
-Hartree energ DENC = -2772.18111267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03654007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00753306
eigenvalues EBANDS = -271.74250240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.78752092 eV
energy without entropy = 367.79505398 energy(sigma->0) = 367.79003194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3647734E+03 (-0.3521560E+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 = 978.95731099
-Hartree energ DENC = -2772.18111267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03654007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144953
eigenvalues EBANDS = -636.52490609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.01409981 eV
energy without entropy = 3.01265029 energy(sigma->0) = 3.01361664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9860338E+02 (-0.9828489E+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 = 978.95731099
-Hartree energ DENC = -2772.18111267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03654007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02414750
eigenvalues EBANDS = -735.15098239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58927851 eV
energy without entropy = -95.61342602 energy(sigma->0) = -95.59732768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4543020E+01 (-0.4533547E+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 = 978.95731099
-Hartree energ DENC = -2772.18111267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03654007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03177547
eigenvalues EBANDS = -739.70163080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13229896 eV
energy without entropy = -100.16407443 energy(sigma->0) = -100.14289078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8832784E-01 (-0.8829174E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6756643 magnetization
Broyden mixing:
rms(total) = 0.22255E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2772.18111267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03654007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03127300
eigenvalues EBANDS = -739.78945618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22062680 eV
energy without entropy = -100.25189980 energy(sigma->0) = -100.23105114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8605900E+01 (-0.3070152E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1185446 magnetization
Broyden mixing:
rms(total) = 0.11644E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2875.40405669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73703088
PAW double counting = 3108.09536344 -3046.51579303
entropy T*S EENTRO = 0.02674880
eigenvalues EBANDS = -633.14648247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61472690 eV
energy without entropy = -91.64147569 energy(sigma->0) = -91.62364316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8479791E+00 (-0.1848190E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0289924 magnetization
Broyden mixing:
rms(total) = 0.48225E+00 rms(broyden)= 0.48218E+00
rms(prec ) = 0.59195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.1462 1.3919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2902.65329464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86239834
PAW double counting = 4742.43999308 -4680.98731109
entropy T*S EENTRO = 0.02611282
eigenvalues EBANDS = -607.04710847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76674778 eV
energy without entropy = -90.79286060 energy(sigma->0) = -90.77545205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4031582E+00 (-0.5656204E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0520502 magnetization
Broyden mixing:
rms(total) = 0.16609E+00 rms(broyden)= 0.16608E+00
rms(prec ) = 0.23188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1952 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2918.04452299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10220652
PAW double counting = 5456.42642758 -5394.97816526
entropy T*S EENTRO = 0.02565686
eigenvalues EBANDS = -592.48765451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36358961 eV
energy without entropy = -90.38924647 energy(sigma->0) = -90.37214190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9570954E-01 (-0.1402702E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0557697 magnetization
Broyden mixing:
rms(total) = 0.43969E-01 rms(broyden)= 0.43944E-01
rms(prec ) = 0.91316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
2.3366 1.1211 1.1211 1.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2934.37383054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12703198
PAW double counting = 5757.94620230 -5696.55230634
entropy T*S EENTRO = 0.02504893
eigenvalues EBANDS = -577.03248858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26788007 eV
energy without entropy = -90.29292900 energy(sigma->0) = -90.27622971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.7922068E-02 (-0.4686572E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0452472 magnetization
Broyden mixing:
rms(total) = 0.33386E-01 rms(broyden)= 0.33369E-01
rms(prec ) = 0.59613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
2.2123 2.2123 0.9015 1.1194 1.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2942.96801714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48049436
PAW double counting = 5789.48776160 -5728.10763984
entropy T*S EENTRO = 0.02458611
eigenvalues EBANDS = -568.76960528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25995800 eV
energy without entropy = -90.28454412 energy(sigma->0) = -90.26815338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3371668E-02 (-0.6723733E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0481756 magnetization
Broyden mixing:
rms(total) = 0.11753E-01 rms(broyden)= 0.11750E-01
rms(prec ) = 0.33977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
2.6977 2.2219 1.0384 1.0384 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2944.73377130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45513551
PAW double counting = 5740.37086999 -5678.95620448
entropy T*S EENTRO = 0.02548770
eigenvalues EBANDS = -567.01730928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26332967 eV
energy without entropy = -90.28881737 energy(sigma->0) = -90.27182557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2893393E-02 (-0.5612145E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0505145 magnetization
Broyden mixing:
rms(total) = 0.12594E-01 rms(broyden)= 0.12589E-01
rms(prec ) = 0.24096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
2.7597 2.6650 0.9515 1.1729 1.1729 1.0774 1.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2947.68272259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53587867
PAW double counting = 5736.64198433 -5675.21481062
entropy T*S EENTRO = 0.02557060
eigenvalues EBANDS = -564.16458563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26622307 eV
energy without entropy = -90.29179366 energy(sigma->0) = -90.27474660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4121727E-02 (-0.2325706E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0486864 magnetization
Broyden mixing:
rms(total) = 0.90533E-02 rms(broyden)= 0.90494E-02
rms(prec ) = 0.15843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6776
3.6526 2.5731 2.0838 0.9039 1.0686 1.0686 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2948.96558708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53318959
PAW double counting = 5722.07225184 -5660.64106351
entropy T*S EENTRO = 0.02485767
eigenvalues EBANDS = -562.88645549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27034479 eV
energy without entropy = -90.29520246 energy(sigma->0) = -90.27863068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2901670E-02 (-0.1052619E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0482976 magnetization
Broyden mixing:
rms(total) = 0.70460E-02 rms(broyden)= 0.70449E-02
rms(prec ) = 0.10619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
4.4928 2.5785 2.2491 1.1630 1.1630 1.0217 0.9331 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.22214356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56487786
PAW double counting = 5731.02934230 -5669.59663384
entropy T*S EENTRO = 0.02484023
eigenvalues EBANDS = -561.66599164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27324646 eV
energy without entropy = -90.29808670 energy(sigma->0) = -90.28152654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2256327E-02 (-0.6291459E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0483282 magnetization
Broyden mixing:
rms(total) = 0.27824E-02 rms(broyden)= 0.27790E-02
rms(prec ) = 0.52418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7981
5.2497 2.6131 2.2700 1.5250 1.1775 1.1775 0.9381 1.0158 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.59452344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56943417
PAW double counting = 5730.26840629 -5668.83726020
entropy T*S EENTRO = 0.02506760
eigenvalues EBANDS = -561.29908939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27550279 eV
energy without entropy = -90.30057039 energy(sigma->0) = -90.28385866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2022497E-02 (-0.4017818E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0495014 magnetization
Broyden mixing:
rms(total) = 0.29111E-02 rms(broyden)= 0.29093E-02
rms(prec ) = 0.41190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8887
5.9340 3.0473 2.6203 1.7173 1.1689 1.1689 1.2245 0.9159 0.9917 0.9933
0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.55591174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55627437
PAW double counting = 5729.52227962 -5668.08876198
entropy T*S EENTRO = 0.02520359
eigenvalues EBANDS = -561.32907132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27752529 eV
energy without entropy = -90.30272888 energy(sigma->0) = -90.28592648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.7193520E-03 (-0.7918366E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0491583 magnetization
Broyden mixing:
rms(total) = 0.22663E-02 rms(broyden)= 0.22662E-02
rms(prec ) = 0.29254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8882
6.4024 3.0315 2.4611 2.0384 1.0241 1.0241 1.2130 1.2130 1.3254 1.1723
0.9001 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.70149195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56080685
PAW double counting = 5732.06413436 -5670.63249958
entropy T*S EENTRO = 0.02518641
eigenvalues EBANDS = -561.18684292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27824464 eV
energy without entropy = -90.30343105 energy(sigma->0) = -90.28664011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3330627E-03 (-0.1004238E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0487877 magnetization
Broyden mixing:
rms(total) = 0.82360E-03 rms(broyden)= 0.82182E-03
rms(prec ) = 0.11716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9025
6.9116 3.6076 2.4485 2.3503 1.0321 1.0321 1.2094 1.2094 1.0850 1.0850
0.9527 0.9043 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.65306633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55767298
PAW double counting = 5732.13324159 -5670.70178528
entropy T*S EENTRO = 0.02509910
eigenvalues EBANDS = -561.23220194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27857770 eV
energy without entropy = -90.30367680 energy(sigma->0) = -90.28694407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9914336E-04 (-0.1259381E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0488881 magnetization
Broyden mixing:
rms(total) = 0.59996E-03 rms(broyden)= 0.59974E-03
rms(prec ) = 0.81811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9272
7.3084 3.7477 2.4423 2.4423 1.4856 1.2416 1.2416 1.0316 1.0316 1.0972
1.0972 0.9425 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.61448166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55540310
PAW double counting = 5731.75997391 -5670.32807268
entropy T*S EENTRO = 0.02511107
eigenvalues EBANDS = -561.26907276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27867684 eV
energy without entropy = -90.30378791 energy(sigma->0) = -90.28704720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.7906662E-04 (-0.1273211E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0489968 magnetization
Broyden mixing:
rms(total) = 0.45353E-03 rms(broyden)= 0.45325E-03
rms(prec ) = 0.60611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9753
7.6074 4.3525 2.6009 2.6009 1.8259 1.3649 1.0804 1.0804 0.9804 0.9804
1.1819 1.1819 0.9876 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.60465013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55524722
PAW double counting = 5731.78652814 -5670.35433678
entropy T*S EENTRO = 0.02512817
eigenvalues EBANDS = -561.27913470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27875591 eV
energy without entropy = -90.30388408 energy(sigma->0) = -90.28713197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4660157E-04 (-0.6540099E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0489515 magnetization
Broyden mixing:
rms(total) = 0.26016E-03 rms(broyden)= 0.26006E-03
rms(prec ) = 0.34078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
7.8158 4.6090 2.7961 2.5301 2.0971 1.6173 1.1388 1.1388 1.0102 1.0102
1.1412 1.1412 0.9538 0.9538 0.9252 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.61259884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55591427
PAW double counting = 5731.72083239 -5670.28887935
entropy T*S EENTRO = 0.02513716
eigenvalues EBANDS = -561.27167032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27880251 eV
energy without entropy = -90.30393967 energy(sigma->0) = -90.28718156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1107644E-04 (-0.3418159E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0489436 magnetization
Broyden mixing:
rms(total) = 0.14256E-03 rms(broyden)= 0.14225E-03
rms(prec ) = 0.19128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9184
7.7942 4.6919 2.7864 2.5290 2.1440 1.5858 1.1573 1.1573 1.0074 1.0074
1.1426 1.1426 0.9621 0.9621 0.9306 0.8059 0.8059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.61643520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55612529
PAW double counting = 5731.62466590 -5670.19275732
entropy T*S EENTRO = 0.02513259
eigenvalues EBANDS = -561.26800704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27881359 eV
energy without entropy = -90.30394618 energy(sigma->0) = -90.28719112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2853244E-05 (-0.9138507E-07)
number of electron 50.0000029 magnetization
augmentation part 2.0489436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.95731099
-Hartree energ DENC = -2950.61612433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55608522
PAW double counting = 5731.61227471 -5670.18036157
entropy T*S EENTRO = 0.02512808
eigenvalues EBANDS = -561.26828074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27881644 eV
energy without entropy = -90.30394453 energy(sigma->0) = -90.28719247
--------------------------------------------------------------------------------------------------------
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 -79.6476 2 -79.5401 3 -79.7148 4 -79.7073 5 -93.1351
6 -93.0408 7 -93.0364 8 -92.5319 9 -39.7131 10 -39.6879
11 -39.6344 12 -39.6015 13 -39.5194 14 -39.5673 15 -39.4815
16 -39.2952 17 -39.5217 18 -44.1697
E-fermi : -5.6948 XC(G=0): -2.6355 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3063 2.00000
2 -23.9943 2.00000
3 -23.6323 2.00000
4 -23.3029 2.00000
5 -14.0792 2.00000
6 -13.4140 2.00000
7 -12.5504 2.00000
8 -11.5046 2.00000
9 -10.4254 2.00000
10 -10.0096 2.00000
11 -9.4305 2.00000
12 -9.3061 2.00000
13 -8.8766 2.00000
14 -8.6920 2.00000
15 -8.4076 2.00000
16 -8.1874 2.00000
17 -7.8254 2.00000
18 -7.3240 2.00000
19 -7.1994 2.00000
20 -7.0449 2.00000
21 -6.8346 2.00000
22 -6.2655 2.00041
23 -6.1671 2.00420
24 -6.0006 2.05269
25 -5.8398 1.93672
26 -0.0073 0.00000
27 0.2019 0.00000
28 0.4455 0.00000
29 0.6422 0.00000
30 0.8856 0.00000
31 1.2704 0.00000
32 1.3595 0.00000
33 1.4604 0.00000
34 1.5908 0.00000
35 1.7221 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.9949 2.00000
3 -23.6328 2.00000
4 -23.3034 2.00000
5 -14.0795 2.00000
6 -13.4143 2.00000
7 -12.5508 2.00000
8 -11.5052 2.00000
9 -10.4242 2.00000
10 -10.0106 2.00000
11 -9.4323 2.00000
12 -9.3066 2.00000
13 -8.8761 2.00000
14 -8.6918 2.00000
15 -8.4079 2.00000
16 -8.1880 2.00000
17 -7.8262 2.00000
18 -7.3249 2.00000
19 -7.2006 2.00000
20 -7.0473 2.00000
21 -6.8357 2.00000
22 -6.2658 2.00041
23 -6.1666 2.00424
24 -5.9978 2.05396
25 -5.8454 1.95418
26 0.1159 0.00000
27 0.2683 0.00000
28 0.4306 0.00000
29 0.6480 0.00000
30 0.7984 0.00000
31 0.9889 0.00000
32 1.3385 0.00000
33 1.4250 0.00000
34 1.6181 0.00000
35 1.8305 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.9948 2.00000
3 -23.6328 2.00000
4 -23.3035 2.00000
5 -14.0786 2.00000
6 -13.4142 2.00000
7 -12.5532 2.00000
8 -11.5053 2.00000
9 -10.4208 2.00000
10 -10.0099 2.00000
11 -9.4304 2.00000
12 -9.3138 2.00000
13 -8.8758 2.00000
14 -8.6929 2.00000
15 -8.4088 2.00000
16 -8.1891 2.00000
17 -7.8268 2.00000
18 -7.3224 2.00000
19 -7.1964 2.00000
20 -7.0451 2.00000
21 -6.8336 2.00000
22 -6.2647 2.00042
23 -6.1714 2.00384
24 -6.0007 2.05264
25 -5.8368 1.92679
26 -0.0065 0.00000
27 0.2392 0.00000
28 0.4238 0.00000
29 0.6262 0.00000
30 0.9823 0.00000
31 1.0341 0.00000
32 1.1839 0.00000
33 1.5580 0.00000
34 1.6279 0.00000
35 1.6817 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3069 2.00000
2 -23.9947 2.00000
3 -23.6328 2.00000
4 -23.3033 2.00000
5 -14.0795 2.00000
6 -13.4142 2.00000
7 -12.5508 2.00000
8 -11.5052 2.00000
9 -10.4251 2.00000
10 -10.0104 2.00000
11 -9.4315 2.00000
12 -9.3060 2.00000
13 -8.8769 2.00000
14 -8.6926 2.00000
15 -8.4075 2.00000
16 -8.1878 2.00000
17 -7.8275 2.00000
18 -7.3249 2.00000
19 -7.2002 2.00000
20 -7.0459 2.00000
21 -6.8342 2.00000
22 -6.2665 2.00040
23 -6.1676 2.00416
24 -6.0009 2.05255
25 -5.8417 1.94288
26 0.0862 0.00000
27 0.2393 0.00000
28 0.4665 0.00000
29 0.6177 0.00000
30 0.7583 0.00000
31 1.1756 0.00000
32 1.3326 0.00000
33 1.4861 0.00000
34 1.6007 0.00000
35 1.6602 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3068 2.00000
2 -23.9949 2.00000
3 -23.6327 2.00000
4 -23.3033 2.00000
5 -14.0786 2.00000
6 -13.4143 2.00000
7 -12.5532 2.00000
8 -11.5053 2.00000
9 -10.4195 2.00000
10 -10.0103 2.00000
11 -9.4318 2.00000
12 -9.3138 2.00000
13 -8.8748 2.00000
14 -8.6924 2.00000
15 -8.4086 2.00000
16 -8.1893 2.00000
17 -7.8270 2.00000
18 -7.3221 2.00000
19 -7.1966 2.00000
20 -7.0467 2.00000
21 -6.8341 2.00000
22 -6.2644 2.00043
23 -6.1705 2.00392
24 -5.9972 2.05420
25 -5.8418 1.94306
26 0.0642 0.00000
27 0.3308 0.00000
28 0.4901 0.00000
29 0.5619 0.00000
30 0.8275 0.00000
31 1.1332 0.00000
32 1.1917 0.00000
33 1.3686 0.00000
34 1.4750 0.00000
35 1.6293 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.9947 2.00000
3 -23.6329 2.00000
4 -23.3034 2.00000
5 -14.0786 2.00000
6 -13.4141 2.00000
7 -12.5533 2.00000
8 -11.5053 2.00000
9 -10.4203 2.00000
10 -10.0102 2.00000
11 -9.4310 2.00000
12 -9.3134 2.00000
13 -8.8755 2.00000
14 -8.6931 2.00000
15 -8.4080 2.00000
16 -8.1890 2.00000
17 -7.8279 2.00000
18 -7.3225 2.00000
19 -7.1962 2.00000
20 -7.0454 2.00000
21 -6.8325 2.00000
22 -6.2652 2.00042
23 -6.1717 2.00382
24 -6.0002 2.05285
25 -5.8379 1.93026
26 0.0515 0.00000
27 0.2829 0.00000
28 0.4089 0.00000
29 0.6607 0.00000
30 0.8811 0.00000
31 1.0606 0.00000
32 1.2796 0.00000
33 1.4304 0.00000
34 1.5325 0.00000
35 1.6506 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.9948 2.00000
3 -23.6326 2.00000
4 -23.3035 2.00000
5 -14.0795 2.00000
6 -13.4143 2.00000
7 -12.5508 2.00000
8 -11.5053 2.00000
9 -10.4237 2.00000
10 -10.0107 2.00000
11 -9.4328 2.00000
12 -9.3062 2.00000
13 -8.8758 2.00000
14 -8.6919 2.00000
15 -8.4074 2.00000
16 -8.1881 2.00000
17 -7.8277 2.00000
18 -7.3248 2.00000
19 -7.2004 2.00000
20 -7.0474 2.00000
21 -6.8348 2.00000
22 -6.2659 2.00041
23 -6.1664 2.00426
24 -5.9972 2.05423
25 -5.8467 1.95789
26 0.1563 0.00000
27 0.2766 0.00000
28 0.5308 0.00000
29 0.6607 0.00000
30 0.8453 0.00000
31 0.9799 0.00000
32 1.2217 0.00000
33 1.3538 0.00000
34 1.5497 0.00000
35 1.7909 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3063 2.00000
2 -23.9944 2.00000
3 -23.6323 2.00000
4 -23.3031 2.00000
5 -14.0784 2.00000
6 -13.4140 2.00000
7 -12.5530 2.00000
8 -11.5049 2.00000
9 -10.4187 2.00000
10 -10.0103 2.00000
11 -9.4320 2.00000
12 -9.3132 2.00000
13 -8.8741 2.00000
14 -8.6922 2.00000
15 -8.4075 2.00000
16 -8.1890 2.00000
17 -7.8278 2.00000
18 -7.3216 2.00000
19 -7.1959 2.00000
20 -7.0461 2.00000
21 -6.8326 2.00000
22 -6.2642 2.00043
23 -6.1699 2.00397
24 -5.9963 2.05462
25 -5.8423 1.94475
26 0.1100 0.00000
27 0.3320 0.00000
28 0.4835 0.00000
29 0.5826 0.00000
30 0.9311 0.00000
31 1.1497 0.00000
32 1.2262 0.00000
33 1.3735 0.00000
34 1.4282 0.00000
35 1.7198 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 -0.048 -0.020 0.008 0.061 0.026 -0.010
-16.751 20.554 0.061 0.026 -0.010 -0.077 -0.033 0.013
-0.048 0.061 -10.248 0.014 -0.039 12.659 -0.019 0.052
-0.020 0.026 0.014 -10.247 0.062 -0.019 12.657 -0.083
0.008 -0.010 -0.039 0.062 -10.329 0.052 -0.083 12.767
0.061 -0.077 12.659 -0.019 0.052 -15.556 0.026 -0.069
0.026 -0.033 -0.019 12.657 -0.083 0.026 -15.554 0.112
-0.010 0.013 0.052 -0.083 12.767 -0.069 0.112 -15.701
total augmentation occupancy for first ion, spin component: 1
3.005 0.569 0.169 0.070 -0.029 0.068 0.028 -0.012
0.569 0.140 0.157 0.066 -0.027 0.031 0.013 -0.005
0.169 0.157 2.280 -0.030 0.077 0.289 -0.020 0.053
0.070 0.066 -0.030 2.288 -0.122 -0.020 0.289 -0.086
-0.029 -0.027 0.077 -0.122 2.438 0.053 -0.086 0.399
0.068 0.031 0.289 -0.020 0.053 0.041 -0.006 0.015
0.028 0.013 -0.020 0.289 -0.086 -0.006 0.042 -0.024
-0.012 -0.005 0.053 -0.086 0.399 0.015 -0.024 0.073
------------------------ 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 -81.70799 1175.77299 -115.10979 -63.03267 -69.07858 -656.94551
Hartree 709.09464 1537.95702 703.56433 -44.48036 -46.73685 -470.83242
E(xc) -204.56915 -203.35638 -204.55005 -0.03096 -0.05070 -0.42737
Local -1222.22728 -3247.66487 -1185.12632 104.00028 115.41829 1114.29033
n-local 16.52626 15.94956 16.06311 -0.39323 -0.12928 0.35658
augment 8.18318 5.52455 8.20933 0.22380 0.01575 0.51874
Kinetic 764.44177 705.66233 767.00978 3.89745 0.32732 12.42950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7255304 -2.6217436 -2.4065627 0.1843067 -0.2340505 -0.6101474
in kB -4.3667829 -4.2004981 -3.8557402 0.2952920 -0.3749904 -0.9775643
external PRESSURE = -4.1410071 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
-----------------------------------------------------------------------------------------------
-.437E+02 0.195E+03 0.617E+02 0.471E+02 -.215E+03 -.700E+02 -.336E+01 0.197E+02 0.832E+01 0.433E-03 -.490E-03 -.167E-03
-.440E+02 -.404E+02 0.136E+03 0.317E+02 0.370E+02 -.145E+03 0.123E+02 0.346E+01 0.941E+01 0.601E-03 0.823E-04 0.169E-03
0.378E+02 0.646E+02 -.156E+03 -.275E+02 -.685E+02 0.167E+03 -.103E+02 0.398E+01 -.114E+02 0.139E-03 -.200E-03 -.260E-04
0.565E+02 -.132E+03 0.286E+02 -.446E+02 0.110E+03 -.552E+02 -.119E+02 0.210E+02 0.267E+02 0.305E-03 0.294E-04 -.225E-03
0.113E+03 0.141E+03 -.941E+01 -.115E+03 -.143E+03 0.917E+01 0.274E+01 0.220E+01 0.294E+00 0.323E-03 0.109E-03 0.827E-04
-.169E+03 0.628E+02 0.361E+02 0.173E+03 -.630E+02 -.358E+02 -.358E+01 0.208E+00 -.274E+00 0.178E-03 -.789E-03 0.165E-03
0.979E+02 -.564E+02 -.151E+03 -.999E+02 0.581E+02 0.153E+03 0.202E+01 -.161E+01 -.250E+01 0.129E-03 -.429E-03 0.341E-04
-.439E+02 -.145E+03 0.538E+02 0.448E+02 0.150E+03 -.548E+02 -.785E+00 -.416E+01 0.829E+00 0.119E-03 0.619E-03 -.524E-04
0.985E+01 0.424E+02 -.279E+02 -.987E+01 -.450E+02 0.298E+02 0.487E-01 0.253E+01 -.191E+01 0.166E-04 -.398E-04 -.246E-04
0.454E+02 0.156E+02 0.271E+02 -.479E+02 -.156E+02 -.291E+02 0.249E+01 -.551E-01 0.198E+01 -.109E-04 -.301E-04 0.445E-05
-.327E+02 0.237E+02 0.372E+02 0.341E+02 -.251E+02 -.397E+02 -.145E+01 0.137E+01 0.249E+01 0.273E-04 -.949E-04 0.186E-04
-.451E+02 0.249E+01 -.293E+02 0.471E+02 -.206E+01 0.317E+02 -.194E+01 -.424E+00 -.244E+01 0.243E-04 -.622E-04 -.174E-04
0.497E+02 -.497E+01 -.172E+02 -.529E+02 0.488E+01 0.175E+02 0.314E+01 0.853E-01 -.243E+00 -.360E-04 -.311E-04 0.164E-04
-.880E+01 -.171E+02 -.475E+02 0.102E+02 0.179E+02 0.502E+02 -.139E+01 -.889E+00 -.269E+01 0.201E-04 0.879E-05 0.217E-04
0.259E+02 -.303E+02 0.259E+02 -.287E+02 0.314E+02 -.264E+02 0.291E+01 -.110E+01 0.405E+00 0.791E-04 0.686E-04 0.897E-05
-.247E+02 -.234E+02 0.336E+02 0.265E+02 0.243E+02 -.360E+02 -.168E+01 -.974E+00 0.238E+01 0.137E-04 0.798E-04 0.553E-05
-.299E+02 -.289E+02 -.234E+02 0.311E+02 0.299E+02 0.260E+02 -.133E+01 -.104E+01 -.256E+01 -.211E-04 0.537E-04 -.439E-04
0.180E+02 -.105E+03 -.727E+01 -.188E+02 0.114E+03 0.762E+01 0.729E+00 -.844E+01 -.246E+00 0.315E-04 0.205E-03 0.945E-05
-----------------------------------------------------------------------------------------------
0.114E+02 -.359E+02 -.285E+02 -.782E-13 0.426E-13 -.879E-13 -.114E+02 0.359E+02 0.285E+02 0.237E-02 -.911E-03 -.203E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67993 2.33043 4.81476 -0.011247 -0.008552 0.023471
5.28859 4.77102 3.87528 -0.038568 0.053521 -0.071970
3.26912 3.69107 6.68601 0.063305 0.000698 0.044513
3.16378 6.17833 5.84548 -0.017929 -0.333898 0.117874
3.30335 2.37403 5.71019 0.007386 0.020650 0.047902
5.89977 3.32877 4.33697 -0.072148 0.041964 0.011489
2.72171 5.17803 7.09051 -0.051447 0.098780 0.019487
5.29632 6.42091 3.88065 0.114919 0.081418 -0.161999
3.27966 1.17892 6.59353 0.027907 -0.063054 -0.034922
2.13676 2.39762 4.79044 -0.060628 -0.009901 -0.046011
6.57602 2.68674 3.17841 -0.020255 -0.018863 0.029442
6.82334 3.52925 5.48680 0.077121 0.002393 0.020159
1.23761 5.13909 7.21276 -0.015943 -0.001162 0.049466
3.37208 5.60069 8.36403 -0.033491 -0.058671 -0.019238
3.92613 6.96606 3.68366 0.101061 0.002543 -0.089352
6.12070 6.88748 2.72703 0.096876 -0.032055 -0.039650
5.93625 6.93028 5.13245 -0.083516 0.020418 -0.008933
3.06974 7.13644 5.90164 -0.083402 0.203771 0.108271
-----------------------------------------------------------------------------------
total drift: 0.026308 -0.004126 0.001526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2788164423 eV
energy without entropy= -90.3039445259 energy(sigma->0) = -90.28719247
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.969 0.005 4.212
2 1.232 2.980 0.005 4.216
3 1.233 2.984 0.004 4.221
4 1.243 2.958 0.010 4.211
5 0.671 0.958 0.309 1.939
6 0.671 0.959 0.309 1.940
7 0.673 0.961 0.302 1.935
8 0.686 0.972 0.204 1.862
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.646
User time (sec): 159.822
System time (sec): 0.824
Elapsed time (sec): 160.804
Maximum memory used (kb): 890444.
Average memory used (kb): N/A
Minor page faults: 125448
Major page faults: 0
Voluntary context switches: 2711