iterations/neb0_image06_iter125_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:18:38
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 0.470 0.227 0.489- 5 1.64 6 1.64
2 0.560 0.474 0.419- 8 1.62 6 1.64
3 0.322 0.354 0.675- 7 1.64 5 1.65
4 0.350 0.576 0.525- 7 1.66 8 1.70
5 0.330 0.224 0.574- 9 1.48 10 1.50 1 1.64 3 1.65
6 0.601 0.319 0.449- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.292 0.515 0.668- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.494 0.619 0.446- 16 1.51 17 1.51 2 1.62 4 1.70
9 0.330 0.102 0.658- 5 1.48
10 0.214 0.225 0.479- 5 1.50
11 0.655 0.263 0.323- 6 1.48
12 0.699 0.321 0.561- 6 1.49
13 0.145 0.537 0.677- 7 1.49
14 0.362 0.579 0.783- 7 1.49
15 0.381 0.802 0.467-
16 0.486 0.679 0.308- 8 1.51
17 0.591 0.698 0.530- 8 1.51
18 0.329 0.756 0.502-
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)
0.470122630 0.227440650 0.489224250
0.559731320 0.474381950 0.418995070
0.321700580 0.354480980 0.675144130
0.349895810 0.575512960 0.524709380
0.329530630 0.224292850 0.574007200
0.600659620 0.318885030 0.449020410
0.292190740 0.515199430 0.667746330
0.493616140 0.619401080 0.445514760
0.329517950 0.101785120 0.657810250
0.214023360 0.225271330 0.478873410
0.655348500 0.263246540 0.323024200
0.699389270 0.321251510 0.560599800
0.144718770 0.536686550 0.676866310
0.362093730 0.578897390 0.782795220
0.381175350 0.802252100 0.466745840
0.486385100 0.679493740 0.307713240
0.591163780 0.698397890 0.530041760
0.328822830 0.755640800 0.502226410
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)
0.47012263 0.22744065 0.48922425
0.55973132 0.47438195 0.41899507
0.32170058 0.35448098 0.67514413
0.34989581 0.57551296 0.52470938
0.32953063 0.22429285 0.57400720
0.60065962 0.31888503 0.44902041
0.29219074 0.51519943 0.66774633
0.49361614 0.61940108 0.44551476
0.32951795 0.10178512 0.65781025
0.21402336 0.22527133 0.47887341
0.65534850 0.26324654 0.32302420
0.69938927 0.32125151 0.56059980
0.14471877 0.53668655 0.67686631
0.36209373 0.57889739 0.78279522
0.38117535 0.80225210 0.46674584
0.48638510 0.67949374 0.30771324
0.59116378 0.69839789 0.53004176
0.32882283 0.75564080 0.50222641
position of ions in cartesian coordinates (Angst):
4.70122630 2.27440650 4.89224250
5.59731320 4.74381950 4.18995070
3.21700580 3.54480980 6.75144130
3.49895810 5.75512960 5.24709380
3.29530630 2.24292850 5.74007200
6.00659620 3.18885030 4.49020410
2.92190740 5.15199430 6.67746330
4.93616140 6.19401080 4.45514760
3.29517950 1.01785120 6.57810250
2.14023360 2.25271330 4.78873410
6.55348500 2.63246540 3.23024200
6.99389270 3.21251510 5.60599800
1.44718770 5.36686550 6.76866310
3.62093730 5.78897390 7.82795220
3.81175350 8.02252100 4.66745840
4.86385100 6.79493740 3.07713240
5.91163780 6.98397890 5.30041760
3.28822830 7.55640800 5.02226410
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3753129E+03 (-0.1430900E+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 = 1152.97350226
-Hartree energ DENC = -2943.40695363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56855894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00135624
eigenvalues EBANDS = -267.54570444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.31286488 eV
energy without entropy = 375.31422112 energy(sigma->0) = 375.31331696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3715584E+03 (-0.3596838E+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 = 1152.97350226
-Hartree energ DENC = -2943.40695363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56855894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00357168
eigenvalues EBANDS = -639.10905913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75443812 eV
energy without entropy = 3.75086643 energy(sigma->0) = 3.75324755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9929248E+02 (-0.9897561E+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 = 1152.97350226
-Hartree energ DENC = -2943.40695363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56855894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01653859
eigenvalues EBANDS = -738.41451028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53804613 eV
energy without entropy = -95.55458472 energy(sigma->0) = -95.54355899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4748314E+01 (-0.4735655E+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 = 1152.97350226
-Hartree energ DENC = -2943.40695363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56855894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02227198
eigenvalues EBANDS = -743.16855740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28635987 eV
energy without entropy = -100.30863185 energy(sigma->0) = -100.29378386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9788327E-01 (-0.9783685E-01)
number of electron 50.0000038 magnetization
augmentation part 2.7000979 magnetization
Broyden mixing:
rms(total) = 0.22582E+01 rms(broyden)= 0.22573E+01
rms(prec ) = 0.27590E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -2943.40695363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56855894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02185589
eigenvalues EBANDS = -743.26602459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38424314 eV
energy without entropy = -100.40609903 energy(sigma->0) = -100.39152844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8569356E+01 (-0.3079028E+01)
number of electron 50.0000033 magnetization
augmentation part 2.1375680 magnetization
Broyden mixing:
rms(total) = 0.11768E+01 rms(broyden)= 0.11764E+01
rms(prec ) = 0.13068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
1.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3045.77323378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.27064225
PAW double counting = 3145.79952350 -3084.18293746
entropy T*S EENTRO = 0.03225894
eigenvalues EBANDS = -637.56979408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81488717 eV
energy without entropy = -91.84714610 energy(sigma->0) = -91.82564015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8066547E+00 (-0.1754101E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0447673 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00
rms(prec ) = 0.58383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
1.1333 1.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3073.36360848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40001602
PAW double counting = 4847.27925563 -4785.79252962
entropy T*S EENTRO = 0.03152571
eigenvalues EBANDS = -611.17154523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00823251 eV
energy without entropy = -91.03975823 energy(sigma->0) = -91.01874109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3755846E+00 (-0.4921078E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0643424 magnetization
Broyden mixing:
rms(total) = 0.16959E+00 rms(broyden)= 0.16958E+00
rms(prec ) = 0.23092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2014 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3088.84654187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61281850
PAW double counting = 5574.09951411 -5512.61149705
entropy T*S EENTRO = 0.02630345
eigenvalues EBANDS = -596.52189856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63264796 eV
energy without entropy = -90.65895141 energy(sigma->0) = -90.64141578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9260471E-01 (-0.1385795E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0675479 magnetization
Broyden mixing:
rms(total) = 0.41807E-01 rms(broyden)= 0.41784E-01
rms(prec ) = 0.86083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
2.3761 1.1046 1.1046 1.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3105.18901960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62861243
PAW double counting = 5885.94892250 -5824.51118943
entropy T*S EENTRO = 0.02365068
eigenvalues EBANDS = -581.04967328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54004325 eV
energy without entropy = -90.56369393 energy(sigma->0) = -90.54792681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8593942E-02 (-0.3818782E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0584501 magnetization
Broyden mixing:
rms(total) = 0.29642E-01 rms(broyden)= 0.29630E-01
rms(prec ) = 0.55196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6303
2.4116 2.4116 0.9678 1.1803 1.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3114.06329502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97423878
PAW double counting = 5896.38300515 -5834.95786985
entropy T*S EENTRO = 0.02375621
eigenvalues EBANDS = -572.49993803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53144931 eV
energy without entropy = -90.55520552 energy(sigma->0) = -90.53936804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4569161E-02 (-0.1555836E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0664784 magnetization
Broyden mixing:
rms(total) = 0.18748E-01 rms(broyden)= 0.18733E-01
rms(prec ) = 0.34004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
2.5267 2.3150 1.0253 1.0253 1.1432 1.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3116.49960690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93268072
PAW double counting = 5820.62259149 -5759.15140680
entropy T*S EENTRO = 0.02532953
eigenvalues EBANDS = -570.07425997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53601847 eV
energy without entropy = -90.56134800 energy(sigma->0) = -90.54446164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.8894063E-03 (-0.2802225E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0638431 magnetization
Broyden mixing:
rms(total) = 0.12988E-01 rms(broyden)= 0.12987E-01
rms(prec ) = 0.25119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
2.6717 2.6717 0.9486 1.1982 1.1982 1.1916 1.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3118.55171055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01323932
PAW double counting = 5839.31615072 -5777.85137233
entropy T*S EENTRO = 0.02499328
eigenvalues EBANDS = -568.09686178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53690787 eV
energy without entropy = -90.56190115 energy(sigma->0) = -90.54523897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4803997E-02 (-0.5539424E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0617350 magnetization
Broyden mixing:
rms(total) = 0.10011E-01 rms(broyden)= 0.10001E-01
rms(prec ) = 0.16132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
3.2848 2.5130 1.8350 0.9265 1.1221 1.1221 1.0002 1.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3120.54257083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03134134
PAW double counting = 5831.86800324 -5770.39290895
entropy T*S EENTRO = 0.02384845
eigenvalues EBANDS = -566.13807858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54171187 eV
energy without entropy = -90.56556032 energy(sigma->0) = -90.54966135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1393163E-02 (-0.8165009E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0622918 magnetization
Broyden mixing:
rms(total) = 0.79328E-02 rms(broyden)= 0.79325E-02
rms(prec ) = 0.12088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6907
4.2167 2.5996 2.1705 1.1466 1.1466 0.9690 0.9690 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3121.36515217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05063302
PAW double counting = 5837.29697694 -5775.82042728
entropy T*S EENTRO = 0.02430677
eigenvalues EBANDS = -565.33809577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54310503 eV
energy without entropy = -90.56741181 energy(sigma->0) = -90.55120729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2341594E-02 (-0.1060350E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0617308 magnetization
Broyden mixing:
rms(total) = 0.28050E-02 rms(broyden)= 0.27977E-02
rms(prec ) = 0.54733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8047
5.3973 2.7376 2.0893 1.4917 1.1262 1.1262 0.9652 0.9652 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3122.02072545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06083959
PAW double counting = 5839.14532705 -5777.67214347
entropy T*S EENTRO = 0.02506341
eigenvalues EBANDS = -564.69246122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54544663 eV
energy without entropy = -90.57051004 energy(sigma->0) = -90.55380110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2339130E-02 (-0.3918482E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0621826 magnetization
Broyden mixing:
rms(total) = 0.29665E-02 rms(broyden)= 0.29654E-02
rms(prec ) = 0.42487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
6.0420 2.6537 2.6537 1.7629 1.0336 1.0336 0.9128 1.0387 1.0387 1.0867
1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3122.08532506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05128240
PAW double counting = 5834.97216604 -5773.49958402
entropy T*S EENTRO = 0.02531005
eigenvalues EBANDS = -564.62028863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54778576 eV
energy without entropy = -90.57309581 energy(sigma->0) = -90.55622244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1057117E-02 (-0.6759541E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0621036 magnetization
Broyden mixing:
rms(total) = 0.23483E-02 rms(broyden)= 0.23483E-02
rms(prec ) = 0.31465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
6.9545 3.1542 2.3171 2.3171 1.0941 1.0941 1.1263 1.1263 1.2883 1.1404
0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3122.20887791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05441753
PAW double counting = 5837.27262220 -5775.80145463
entropy T*S EENTRO = 0.02528629
eigenvalues EBANDS = -564.49948980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54884287 eV
energy without entropy = -90.57412917 energy(sigma->0) = -90.55727164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.5533536E-03 (-0.1629920E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0623744 magnetization
Broyden mixing:
rms(total) = 0.10816E-02 rms(broyden)= 0.10790E-02
rms(prec ) = 0.14353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9558
7.2947 3.6390 2.6261 2.1289 1.0969 1.0969 1.4263 1.1154 1.1154 0.9700
0.9700 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3122.09519751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04714891
PAW double counting = 5836.18756634 -5774.71520022
entropy T*S EENTRO = 0.02504397
eigenvalues EBANDS = -564.60741119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54939623 eV
energy without entropy = -90.57444020 energy(sigma->0) = -90.55774422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1237046E-03 (-0.2156285E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0622714 magnetization
Broyden mixing:
rms(total) = 0.98860E-03 rms(broyden)= 0.98852E-03
rms(prec ) = 0.12140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
7.5778 3.8683 2.6055 2.2671 1.1211 1.1211 1.5170 1.1994 1.1994 1.1280
1.1280 0.9305 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3122.11877406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04861378
PAW double counting = 5836.98143702 -5775.50971371
entropy T*S EENTRO = 0.02513413
eigenvalues EBANDS = -564.58487055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54951993 eV
energy without entropy = -90.57465407 energy(sigma->0) = -90.55789798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.7785979E-04 (-0.1537430E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0621397 magnetization
Broyden mixing:
rms(total) = 0.40651E-03 rms(broyden)= 0.40591E-03
rms(prec ) = 0.53206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
7.6426 4.5163 2.6486 2.4649 1.8812 1.1384 1.1384 1.1035 1.1035 1.0991
1.0991 0.9547 0.9547 1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3122.11056962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04815811
PAW double counting = 5836.82396647 -5775.35220243
entropy T*S EENTRO = 0.02521474
eigenvalues EBANDS = -564.59281852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54959779 eV
energy without entropy = -90.57481253 energy(sigma->0) = -90.55800270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3928360E-04 (-0.3941777E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0621524 magnetization
Broyden mixing:
rms(total) = 0.24768E-03 rms(broyden)= 0.24764E-03
rms(prec ) = 0.32517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
7.8185 4.7808 2.6390 2.6390 1.9282 1.1487 1.1487 1.1534 1.1534 1.4038
1.1241 1.1241 0.9908 0.9633 0.9633 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3122.09447376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04762043
PAW double counting = 5836.90409531 -5775.43208063
entropy T*S EENTRO = 0.02521651
eigenvalues EBANDS = -564.60866838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54963708 eV
energy without entropy = -90.57485358 energy(sigma->0) = -90.55804258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.1439272E-04 (-0.2819258E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0621908 magnetization
Broyden mixing:
rms(total) = 0.17062E-03 rms(broyden)= 0.17049E-03
rms(prec ) = 0.22787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9451
7.8703 4.8427 2.6800 2.6800 1.7622 1.7622 1.1182 1.1182 1.1575 1.1575
1.1121 1.1121 0.9505 0.9270 0.9270 0.9445 0.9445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3122.09303452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04754945
PAW double counting = 5836.74399310 -5775.27186378
entropy T*S EENTRO = 0.02523621
eigenvalues EBANDS = -564.61018538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54965147 eV
energy without entropy = -90.57488768 energy(sigma->0) = -90.55806354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.4078608E-05 (-0.1067850E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0621908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.97350226
-Hartree energ DENC = -3122.09483261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04758014
PAW double counting = 5836.63389131 -5775.16174314
entropy T*S EENTRO = 0.02525894
eigenvalues EBANDS = -564.60846365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54965555 eV
energy without entropy = -90.57491449 energy(sigma->0) = -90.55807519
--------------------------------------------------------------------------------------------------------
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 -79.7020 2 -79.5710 3 -79.6084 4 -79.5417 5 -93.1196
6 -93.0996 7 -93.0650 8 -93.3081 9 -39.6613 10 -39.6500
11 -39.6730 12 -39.7033 13 -39.5767 14 -39.5861 15 -40.6152
16 -39.7721 17 -39.6807 18 -41.0110
E-fermi : -5.7409 XC(G=0): -2.5642 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2817 2.00000
2 -23.7569 2.00000
3 -23.6833 2.00000
4 -23.1080 2.00000
5 -14.2833 2.00000
6 -13.0843 2.00000
7 -12.9670 2.00000
8 -11.2501 2.00000
9 -10.7136 2.00000
10 -9.8333 2.00000
11 -9.5904 2.00000
12 -9.2392 2.00000
13 -9.1862 2.00000
14 -8.7184 2.00000
15 -8.5960 2.00000
16 -8.3789 2.00000
17 -8.1460 2.00000
18 -7.5313 2.00000
19 -7.4402 2.00000
20 -7.0630 2.00000
21 -6.9887 2.00000
22 -6.3128 2.00040
23 -6.2047 2.00500
24 -6.0399 2.05576
25 -5.8874 1.94146
26 0.0647 0.00000
27 0.2548 0.00000
28 0.4213 0.00000
29 0.6251 0.00000
30 0.8992 0.00000
31 1.3595 0.00000
32 1.3975 0.00000
33 1.4457 0.00000
34 1.5914 0.00000
35 1.6809 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2820 2.00000
2 -23.7575 2.00000
3 -23.6838 2.00000
4 -23.1085 2.00000
5 -14.2834 2.00000
6 -13.0846 2.00000
7 -12.9674 2.00000
8 -11.2507 2.00000
9 -10.7137 2.00000
10 -9.8320 2.00000
11 -9.5921 2.00000
12 -9.2403 2.00000
13 -9.1875 2.00000
14 -8.7175 2.00000
15 -8.5969 2.00000
16 -8.3789 2.00000
17 -8.1466 2.00000
18 -7.5321 2.00000
19 -7.4414 2.00000
20 -7.0637 2.00000
21 -6.9900 2.00000
22 -6.3139 2.00039
23 -6.2054 2.00493
24 -6.0379 2.05665
25 -5.8924 1.95660
26 0.2346 0.00000
27 0.2560 0.00000
28 0.4262 0.00000
29 0.6816 0.00000
30 0.8404 0.00000
31 1.0199 0.00000
32 1.3672 0.00000
33 1.4273 0.00000
34 1.5896 0.00000
35 1.7329 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2821 2.00000
2 -23.7575 2.00000
3 -23.6837 2.00000
4 -23.1085 2.00000
5 -14.2818 2.00000
6 -13.0887 2.00000
7 -12.9684 2.00000
8 -11.2397 2.00000
9 -10.7073 2.00000
10 -9.8595 2.00000
11 -9.5929 2.00000
12 -9.2494 2.00000
13 -9.1849 2.00000
14 -8.7187 2.00000
15 -8.5884 2.00000
16 -8.3472 2.00000
17 -8.1627 2.00000
18 -7.5258 2.00000
19 -7.4344 2.00000
20 -7.0619 2.00000
21 -6.9887 2.00000
22 -6.3114 2.00042
23 -6.2315 2.00285
24 -6.0472 2.05245
25 -5.8816 1.92211
26 0.1626 0.00000
27 0.3273 0.00000
28 0.4626 0.00000
29 0.6131 0.00000
30 0.9405 0.00000
31 1.2100 0.00000
32 1.2907 0.00000
33 1.4355 0.00000
34 1.6967 0.00000
35 1.7224 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2822 2.00000
2 -23.7574 2.00000
3 -23.6837 2.00000
4 -23.1085 2.00000
5 -14.2834 2.00000
6 -13.0845 2.00000
7 -12.9674 2.00000
8 -11.2506 2.00000
9 -10.7140 2.00000
10 -9.8336 2.00000
11 -9.5910 2.00000
12 -9.2396 2.00000
13 -9.1875 2.00000
14 -8.7184 2.00000
15 -8.5958 2.00000
16 -8.3794 2.00000
17 -8.1470 2.00000
18 -7.5319 2.00000
19 -7.4409 2.00000
20 -7.0641 2.00000
21 -6.9881 2.00000
22 -6.3136 2.00039
23 -6.2066 2.00481
24 -6.0402 2.05562
25 -5.8893 1.94716
26 0.1746 0.00000
27 0.2548 0.00000
28 0.5197 0.00000
29 0.6372 0.00000
30 0.8109 0.00000
31 0.8944 0.00000
32 1.3471 0.00000
33 1.4642 0.00000
34 1.7055 0.00000
35 1.8705 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2821 2.00000
2 -23.7575 2.00000
3 -23.6837 2.00000
4 -23.1084 2.00000
5 -14.2819 2.00000
6 -13.0887 2.00000
7 -12.9685 2.00000
8 -11.2396 2.00000
9 -10.7068 2.00000
10 -9.8578 2.00000
11 -9.5941 2.00000
12 -9.2502 2.00000
13 -9.1857 2.00000
14 -8.7172 2.00000
15 -8.5890 2.00000
16 -8.3466 2.00000
17 -8.1630 2.00000
18 -7.5256 2.00000
19 -7.4350 2.00000
20 -7.0617 2.00000
21 -6.9893 2.00000
22 -6.3112 2.00042
23 -6.2318 2.00283
24 -6.0445 2.05368
25 -5.8858 1.93631
26 0.2901 0.00000
27 0.3888 0.00000
28 0.5548 0.00000
29 0.6370 0.00000
30 0.8822 0.00000
31 0.9374 0.00000
32 1.3447 0.00000
33 1.4183 0.00000
34 1.5058 0.00000
35 1.6510 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2821 2.00000
2 -23.7574 2.00000
3 -23.6837 2.00000
4 -23.1085 2.00000
5 -14.2819 2.00000
6 -13.0887 2.00000
7 -12.9684 2.00000
8 -11.2395 2.00000
9 -10.7073 2.00000
10 -9.8594 2.00000
11 -9.5930 2.00000
12 -9.2493 2.00000
13 -9.1858 2.00000
14 -8.7182 2.00000
15 -8.5876 2.00000
16 -8.3472 2.00000
17 -8.1632 2.00000
18 -7.5257 2.00000
19 -7.4343 2.00000
20 -7.0619 2.00000
21 -6.9875 2.00000
22 -6.3113 2.00042
23 -6.2326 2.00279
24 -6.0466 2.05272
25 -5.8828 1.92638
26 0.2207 0.00000
27 0.4046 0.00000
28 0.4506 0.00000
29 0.6598 0.00000
30 0.9493 0.00000
31 1.0382 0.00000
32 1.2383 0.00000
33 1.4195 0.00000
34 1.5448 0.00000
35 1.6467 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2821 2.00000
2 -23.7574 2.00000
3 -23.6837 2.00000
4 -23.1085 2.00000
5 -14.2835 2.00000
6 -13.0846 2.00000
7 -12.9674 2.00000
8 -11.2506 2.00000
9 -10.7136 2.00000
10 -9.8320 2.00000
11 -9.5921 2.00000
12 -9.2403 2.00000
13 -9.1883 2.00000
14 -8.7172 2.00000
15 -8.5960 2.00000
16 -8.3788 2.00000
17 -8.1471 2.00000
18 -7.5321 2.00000
19 -7.4415 2.00000
20 -7.0638 2.00000
21 -6.9889 2.00000
22 -6.3135 2.00039
23 -6.2067 2.00480
24 -6.0372 2.05695
25 -5.8935 1.95989
26 0.2122 0.00000
27 0.2917 0.00000
28 0.5601 0.00000
29 0.7702 0.00000
30 0.8514 0.00000
31 0.9589 0.00000
32 1.2051 0.00000
33 1.3634 0.00000
34 1.5135 0.00000
35 1.6402 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2817 2.00000
2 -23.7571 2.00000
3 -23.6834 2.00000
4 -23.1081 2.00000
5 -14.2817 2.00000
6 -13.0884 2.00000
7 -12.9683 2.00000
8 -11.2391 2.00000
9 -10.7064 2.00000
10 -9.8575 2.00000
11 -9.5939 2.00000
12 -9.2496 2.00000
13 -9.1863 2.00000
14 -8.7165 2.00000
15 -8.5877 2.00000
16 -8.3462 2.00000
17 -8.1630 2.00000
18 -7.5252 2.00000
19 -7.4343 2.00000
20 -7.0613 2.00000
21 -6.9878 2.00000
22 -6.3106 2.00043
23 -6.2323 2.00280
24 -6.0434 2.05418
25 -5.8863 1.93800
26 0.2788 0.00000
27 0.4332 0.00000
28 0.5539 0.00000
29 0.6987 0.00000
30 0.9524 0.00000
31 1.0770 0.00000
32 1.2309 0.00000
33 1.3211 0.00000
34 1.5112 0.00000
35 1.6452 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
13.682 -16.764 -0.042 -0.022 0.005 0.052 0.027 -0.006
-16.764 20.570 0.053 0.027 -0.007 -0.067 -0.035 0.008
-0.042 0.053 -10.254 0.013 -0.042 12.667 -0.017 0.056
-0.022 0.027 0.013 -10.251 0.058 -0.017 12.663 -0.077
0.005 -0.007 -0.042 0.058 -10.350 0.056 -0.077 12.795
0.052 -0.067 12.667 -0.017 0.056 -15.567 0.023 -0.075
0.027 -0.035 -0.017 12.663 -0.077 0.023 -15.562 0.103
-0.006 0.008 0.056 -0.077 12.795 -0.075 0.103 -15.740
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.146 0.074 -0.018 0.059 0.030 -0.007
0.573 0.140 0.136 0.069 -0.016 0.027 0.014 -0.003
0.146 0.136 2.272 -0.028 0.082 0.283 -0.018 0.057
0.074 0.069 -0.028 2.282 -0.119 -0.018 0.282 -0.080
-0.018 -0.016 0.082 -0.119 2.462 0.057 -0.080 0.414
0.059 0.027 0.283 -0.018 0.057 0.040 -0.005 0.016
0.030 0.014 -0.018 0.282 -0.080 -0.005 0.040 -0.022
-0.007 -0.003 0.057 -0.080 0.414 0.016 -0.022 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 167.66521 1291.54882 -306.24258 -72.55447 -102.78730 -711.12094
Hartree 869.41756 1715.18923 537.50566 -58.41835 -70.32983 -469.88777
E(xc) -204.55771 -203.87831 -204.99359 -0.07304 -0.12826 -0.63194
Local -1614.51134 -3564.16095 -822.16432 131.64689 169.45529 1159.43689
n-local 13.77899 14.67022 15.16800 0.98876 0.27307 0.49236
augment 7.70363 6.93607 7.94679 -0.19697 0.08686 0.64199
Kinetic 748.62381 733.63524 760.73796 -4.44133 3.85847 21.72181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3467970 1.4733574 -4.5090259 -3.0485189 0.4282925 0.6523961
in kB -6.9643396 2.3605798 -7.2242590 -4.8842678 0.6862006 1.0452542
external PRESSURE = -3.9426729 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
-----------------------------------------------------------------------------------------------
-.422E+02 0.195E+03 0.688E+02 0.443E+02 -.212E+03 -.776E+02 -.204E+01 0.171E+02 0.877E+01 0.560E-03 -.420E-03 -.278E-03
-.149E+03 -.432E+02 0.135E+03 0.154E+03 0.441E+02 -.147E+03 -.477E+01 -.178E+01 0.115E+02 0.744E-03 -.343E-03 -.431E-03
0.731E+02 0.698E+02 -.203E+03 -.685E+02 -.766E+02 0.224E+03 -.459E+01 0.634E+01 -.208E+02 0.179E-03 -.911E-03 -.196E-03
0.126E+03 -.119E+03 0.446E+02 -.140E+03 0.121E+03 -.577E+02 0.138E+02 -.230E+01 0.131E+02 0.905E-03 0.163E-03 -.389E-03
0.117E+03 0.147E+03 -.876E+01 -.119E+03 -.149E+03 0.884E+01 0.219E+01 0.231E+01 0.674E-01 -.455E-03 -.496E-03 0.110E-03
-.172E+03 0.785E+02 0.399E+02 0.175E+03 -.790E+02 -.404E+02 -.324E+01 0.657E+00 0.369E+00 0.810E-03 0.114E-03 -.316E-03
0.105E+03 -.936E+02 -.138E+03 -.106E+03 0.946E+02 0.141E+03 0.120E+01 -.787E+00 -.297E+01 0.515E-04 -.281E-03 0.269E-03
-.614E+02 -.169E+03 0.626E+02 0.669E+02 0.169E+03 -.643E+02 -.578E+01 0.302E+00 0.220E+01 0.771E-03 0.289E-03 -.445E-03
0.101E+02 0.426E+02 -.278E+02 -.101E+02 -.453E+02 0.296E+02 -.833E-02 0.265E+01 -.182E+01 -.833E-05 -.655E-04 -.176E-04
0.450E+02 0.166E+02 0.278E+02 -.473E+02 -.166E+02 -.297E+02 0.241E+01 -.674E-02 0.198E+01 -.493E-04 -.908E-04 -.294E-04
-.303E+02 0.228E+02 0.417E+02 0.316E+02 -.241E+02 -.445E+02 -.117E+01 0.119E+01 0.276E+01 0.737E-04 -.398E-04 -.284E-04
-.457E+02 0.843E+01 -.288E+02 0.478E+02 -.850E+01 0.312E+02 -.209E+01 -.871E-01 -.235E+01 0.641E-04 -.400E-04 -.418E-04
0.506E+02 -.143E+02 -.155E+02 -.536E+02 0.148E+02 0.156E+02 0.312E+01 -.425E+00 -.232E+00 -.135E-03 -.340E-04 0.308E-04
-.957E+01 -.258E+02 -.483E+02 0.111E+02 0.272E+02 0.507E+02 -.148E+01 -.134E+01 -.246E+01 0.925E-04 0.533E-04 0.982E-04
-.374E+01 -.411E+02 0.150E+02 0.590E+01 0.445E+02 -.168E+02 -.285E+01 -.293E+01 0.203E+01 0.115E-03 0.152E-03 -.463E-04
-.371E+01 -.285E+02 0.469E+02 0.325E+01 0.296E+02 -.493E+02 0.336E-01 -.119E+01 0.287E+01 0.922E-04 0.611E-04 -.243E-04
-.371E+02 -.346E+02 -.187E+02 0.387E+02 0.361E+02 0.203E+02 -.202E+01 -.155E+01 -.165E+01 0.464E-04 0.672E-04 -.636E-04
0.311E+02 -.312E+02 -.427E+01 -.338E+02 0.297E+02 0.589E+01 0.329E+01 0.270E+01 -.215E+01 0.941E-04 0.245E-03 -.576E-04
-----------------------------------------------------------------------------------------------
0.393E+01 -.208E+02 -.112E+02 0.213E-13 -.924E-13 0.639E-13 -.395E+01 0.208E+02 0.112E+02 0.395E-02 -.158E-02 -.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70123 2.27441 4.89224 0.078638 0.011037 -0.042389
5.59731 4.74382 4.18995 0.708950 -0.936168 -0.279998
3.21701 3.54481 6.75144 0.014301 -0.481433 -0.038659
3.49896 5.75513 5.24709 0.291557 -0.230334 0.043607
3.29531 2.24293 5.74007 -0.041780 0.058860 0.149375
6.00660 3.18885 4.49020 -0.080683 0.202007 -0.126825
2.92191 5.15199 6.67746 0.028049 0.225596 -0.132465
4.93616 6.19401 4.45515 -0.343604 -0.123502 0.448912
3.29518 1.01785 6.57810 -0.014472 -0.013254 0.015637
2.14023 2.25271 4.78873 0.117518 0.026787 0.036468
6.55349 2.63247 3.23024 0.089093 -0.095583 0.007445
6.99389 3.21252 5.60600 0.010044 -0.148200 0.019711
1.44719 5.36687 6.76866 0.121017 0.084953 -0.167663
3.62094 5.78897 7.82795 0.023893 0.020818 -0.048975
3.81175 8.02252 4.66746 -0.692269 0.428857 0.293450
4.86385 6.79494 3.07713 -0.421474 -0.041831 0.405389
5.91164 6.98398 5.30042 -0.480783 -0.109496 -0.054042
3.28823 7.55641 5.02226 0.592003 1.120886 -0.528979
-----------------------------------------------------------------------------------
total drift: -0.007359 -0.026923 0.014350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5496555465 eV
energy without entropy= -90.5749144890 energy(sigma->0) = -90.55807519
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.215
2 1.233 2.998 0.005 4.235
3 1.238 2.972 0.005 4.216
4 1.238 2.959 0.005 4.202
5 0.672 0.955 0.303 1.930
6 0.671 0.958 0.310 1.939
7 0.672 0.957 0.305 1.934
8 0.669 0.929 0.298 1.895
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.147 0.002 0.000 0.148
--------------------------------------------------
tot 9.14 15.71 1.24 26.09
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.818
User time (sec): 159.938
System time (sec): 0.880
Elapsed time (sec): 161.008
Maximum memory used (kb): 892196.
Average memory used (kb): N/A
Minor page faults: 167382
Major page faults: 0
Voluntary context switches: 2923