./iterations/neb0_image02_iter144_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 03:12:06
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 0.466 0.246 0.486- 6 1.64 5 1.65
2 0.531 0.481 0.372- 6 1.64 8 1.65
3 0.323 0.367 0.682- 5 1.64 7 1.65
4 0.272 0.623 0.601- 18 0.97 7 1.66
5 0.329 0.241 0.577- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.589 0.339 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.255 0.511 0.722- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.545 0.645 0.368- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.114 0.656- 5 1.49
10 0.211 0.245 0.485- 5 1.50
11 0.654 0.265 0.319- 6 1.49
12 0.684 0.368 0.541- 6 1.49
13 0.109 0.493 0.741- 7 1.49
14 0.326 0.557 0.844- 7 1.48
15 0.411 0.701 0.333- 8 1.49
16 0.646 0.686 0.267- 8 1.49
17 0.586 0.700 0.502- 8 1.50
18 0.341 0.690 0.604- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465906690 0.245563510 0.486141760
0.531397560 0.481497740 0.372224970
0.323337990 0.366836580 0.682204800
0.271591300 0.622946820 0.600783900
0.328795010 0.240699300 0.576967340
0.588661950 0.339155870 0.430245140
0.255100220 0.511308190 0.721893010
0.544721530 0.645495890 0.368172430
0.332911120 0.114047210 0.655563270
0.210843700 0.244791940 0.484955760
0.654257010 0.264953710 0.319481410
0.683987530 0.368094670 0.541200650
0.108779820 0.492787190 0.741080000
0.325594120 0.556821270 0.844345340
0.411097320 0.700882810 0.332986510
0.646379680 0.686256740 0.266985310
0.585733320 0.699891030 0.501919810
0.340990230 0.690487460 0.603906680
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)
0.46590669 0.24556351 0.48614176
0.53139756 0.48149774 0.37222497
0.32333799 0.36683658 0.68220480
0.27159130 0.62294682 0.60078390
0.32879501 0.24069930 0.57696734
0.58866195 0.33915587 0.43024514
0.25510022 0.51130819 0.72189301
0.54472153 0.64549589 0.36817243
0.33291112 0.11404721 0.65556327
0.21084370 0.24479194 0.48495576
0.65425701 0.26495371 0.31948141
0.68398753 0.36809467 0.54120065
0.10877982 0.49278719 0.74108000
0.32559412 0.55682127 0.84434534
0.41109732 0.70088281 0.33298651
0.64637968 0.68625674 0.26698531
0.58573332 0.69989103 0.50191981
0.34099023 0.69048746 0.60390668
position of ions in cartesian coordinates (Angst):
4.65906690 2.45563510 4.86141760
5.31397560 4.81497740 3.72224970
3.23337990 3.66836580 6.82204800
2.71591300 6.22946820 6.00783900
3.28795010 2.40699300 5.76967340
5.88661950 3.39155870 4.30245140
2.55100220 5.11308190 7.21893010
5.44721530 6.45495890 3.68172430
3.32911120 1.14047210 6.55563270
2.10843700 2.44791940 4.84955760
6.54257010 2.64953710 3.19481410
6.83987530 3.68094670 5.41200650
1.08779820 4.92787190 7.41080000
3.25594120 5.56821270 8.44345340
4.11097320 7.00882810 3.32986510
6.46379680 6.86256740 2.66985310
5.85733320 6.99891030 5.01919810
3.40990230 6.90487460 6.03906680
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
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) : 0.3637550E+03 (-0.1432661E+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 = 871.78975430
-Hartree energ DENC = -2666.83004327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82549507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00141459
eigenvalues EBANDS = -273.75360227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.75500723 eV
energy without entropy = 363.75642182 energy(sigma->0) = 363.75547876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3609239E+03 (-0.3475491E+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 = 871.78975430
-Hartree energ DENC = -2666.83004327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82549507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00697062
eigenvalues EBANDS = -634.68586852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.83112619 eV
energy without entropy = 2.82415557 energy(sigma->0) = 2.82880265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9837118E+02 (-0.9803660E+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 = 871.78975430
-Hartree energ DENC = -2666.83004327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82549507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01962604
eigenvalues EBANDS = -733.06970319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54005306 eV
energy without entropy = -95.55967910 energy(sigma->0) = -95.54659508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4652071E+01 (-0.4640609E+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 = 871.78975430
-Hartree energ DENC = -2666.83004327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82549507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02502173
eigenvalues EBANDS = -737.72716984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19212403 eV
energy without entropy = -100.21714575 energy(sigma->0) = -100.20046460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9101078E-01 (-0.9097958E-01)
number of electron 49.9999992 magnetization
augmentation part 2.6715076 magnetization
Broyden mixing:
rms(total) = 0.22172E+01 rms(broyden)= 0.22162E+01
rms(prec ) = 0.27284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2666.83004327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82549507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02458487
eigenvalues EBANDS = -737.81774377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28313481 eV
energy without entropy = -100.30771968 energy(sigma->0) = -100.29132977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8613730E+01 (-0.3102127E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1085423 magnetization
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2769.81714604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58193161
PAW double counting = 3098.14877686 -3036.55983653
entropy T*S EENTRO = 0.02154454
eigenvalues EBANDS = -631.46958049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66940456 eV
energy without entropy = -91.69094910 energy(sigma->0) = -91.67658607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8093239E+00 (-0.1841470E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0210862 magnetization
Broyden mixing:
rms(total) = 0.48387E+00 rms(broyden)= 0.48380E+00
rms(prec ) = 0.59057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.1441 1.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2795.91632490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66110990
PAW double counting = 4713.52657397 -4652.04661092
entropy T*S EENTRO = 0.02011393
eigenvalues EBANDS = -606.52984810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86008062 eV
energy without entropy = -90.88019456 energy(sigma->0) = -90.86678527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815546E+00 (-0.5574435E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0447329 magnetization
Broyden mixing:
rms(total) = 0.16882E+00 rms(broyden)= 0.16880E+00
rms(prec ) = 0.23021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2028 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2810.76818364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88839163
PAW double counting = 5417.89118345 -5356.41128714
entropy T*S EENTRO = 0.01917370
eigenvalues EBANDS = -592.52270951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47852602 eV
energy without entropy = -90.49769972 energy(sigma->0) = -90.48491725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8734007E-01 (-0.1378386E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0480091 magnetization
Broyden mixing:
rms(total) = 0.43286E-01 rms(broyden)= 0.43262E-01
rms(prec ) = 0.86260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.3783 1.1071 1.1071 1.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2826.89859696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92605432
PAW double counting = 5726.64164860 -5665.21837583
entropy T*S EENTRO = 0.01878024
eigenvalues EBANDS = -577.28560182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39118596 eV
energy without entropy = -90.40996619 energy(sigma->0) = -90.39744603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5846238E-02 (-0.5047626E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0367868 magnetization
Broyden mixing:
rms(total) = 0.33060E-01 rms(broyden)= 0.33046E-01
rms(prec ) = 0.55217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
2.2494 2.2494 0.9028 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2835.86341753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30229992
PAW double counting = 5762.38418173 -5700.97576284
entropy T*S EENTRO = 0.01831946
eigenvalues EBANDS = -568.67586595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38533972 eV
energy without entropy = -90.40365918 energy(sigma->0) = -90.39144620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3364453E-02 (-0.7394795E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0387941 magnetization
Broyden mixing:
rms(total) = 0.15177E-01 rms(broyden)= 0.15176E-01
rms(prec ) = 0.34061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.6720 1.9093 1.0908 1.0908 1.2362 1.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2836.63145327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24619833
PAW double counting = 5711.42473382 -5649.98456823
entropy T*S EENTRO = 0.01831816
eigenvalues EBANDS = -567.88683848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38870417 eV
energy without entropy = -90.40702233 energy(sigma->0) = -90.39481022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3368202E-02 (-0.8367379E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0438286 magnetization
Broyden mixing:
rms(total) = 0.13845E-01 rms(broyden)= 0.13833E-01
rms(prec ) = 0.24473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.6316 2.6316 0.9613 1.1355 1.1355 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2839.04153143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31393891
PAW double counting = 5707.85983733 -5646.40452402
entropy T*S EENTRO = 0.01820732
eigenvalues EBANDS = -565.56290597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39207237 eV
energy without entropy = -90.41027969 energy(sigma->0) = -90.39814148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2649228E-02 (-0.1875462E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0425363 magnetization
Broyden mixing:
rms(total) = 0.84067E-02 rms(broyden)= 0.84052E-02
rms(prec ) = 0.15591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
3.2652 2.5763 2.0026 0.9246 1.0848 1.0848 1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2839.96063269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29861424
PAW double counting = 5686.80174342 -5625.34348102
entropy T*S EENTRO = 0.01812374
eigenvalues EBANDS = -564.63399477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39472160 eV
energy without entropy = -90.41284534 energy(sigma->0) = -90.40076284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3012275E-02 (-0.1390601E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0410107 magnetization
Broyden mixing:
rms(total) = 0.63927E-02 rms(broyden)= 0.63896E-02
rms(prec ) = 0.99568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
4.3074 2.4082 2.4082 1.1329 1.1329 1.0534 0.8937 0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2841.44420111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33725955
PAW double counting = 5698.50140025 -5637.04416954
entropy T*S EENTRO = 0.01800997
eigenvalues EBANDS = -563.19093849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39773387 eV
energy without entropy = -90.41574384 energy(sigma->0) = -90.40373720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2188385E-02 (-0.4226365E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0398666 magnetization
Broyden mixing:
rms(total) = 0.50697E-02 rms(broyden)= 0.50685E-02
rms(prec ) = 0.73556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7564
5.0338 2.6458 2.3875 1.0501 1.0501 1.3855 1.0560 1.0560 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2842.04436018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35428507
PAW double counting = 5704.29988814 -5642.84573320
entropy T*S EENTRO = 0.01798692
eigenvalues EBANDS = -562.60689450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39992226 eV
energy without entropy = -90.41790918 energy(sigma->0) = -90.40591790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1445583E-02 (-0.7889157E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0418980 magnetization
Broyden mixing:
rms(total) = 0.31979E-02 rms(broyden)= 0.31932E-02
rms(prec ) = 0.45932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8665
5.9492 2.9198 2.6341 1.7853 1.0162 1.0162 1.1329 1.1329 1.1151 0.9364
0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2841.96606887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33846940
PAW double counting = 5698.21237442 -5636.75340779
entropy T*S EENTRO = 0.01800993
eigenvalues EBANDS = -562.67565043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40136784 eV
energy without entropy = -90.41937777 energy(sigma->0) = -90.40737115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.8723991E-03 (-0.1408743E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0419519 magnetization
Broyden mixing:
rms(total) = 0.25669E-02 rms(broyden)= 0.25666E-02
rms(prec ) = 0.32419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
6.4414 3.0463 2.4438 2.1512 1.0205 1.0205 1.1355 1.1355 0.8996 1.0094
0.9893 0.9893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2842.02372186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33740930
PAW double counting = 5699.87109591 -5638.41245335
entropy T*S EENTRO = 0.01800586
eigenvalues EBANDS = -562.61748160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40224024 eV
energy without entropy = -90.42024610 energy(sigma->0) = -90.40824219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2385643E-03 (-0.6714132E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0417387 magnetization
Broyden mixing:
rms(total) = 0.11228E-02 rms(broyden)= 0.11219E-02
rms(prec ) = 0.15054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
6.7383 3.2100 2.4732 2.4732 1.6513 1.0464 1.0464 1.1972 1.1972 1.0603
1.0603 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2841.97733457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33412893
PAW double counting = 5699.87500384 -5638.41605122
entropy T*S EENTRO = 0.01799157
eigenvalues EBANDS = -562.66112285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40247881 eV
energy without entropy = -90.42047037 energy(sigma->0) = -90.40847600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2040903E-03 (-0.5325430E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0412138 magnetization
Broyden mixing:
rms(total) = 0.79261E-03 rms(broyden)= 0.79166E-03
rms(prec ) = 0.10180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
7.2355 4.0266 2.6399 2.2944 1.6438 1.0365 1.0365 1.1433 1.1433 1.0938
1.0938 0.9386 0.8457 0.8457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2842.00454897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33640431
PAW double counting = 5702.06743011 -5640.60915072
entropy T*S EENTRO = 0.01796799
eigenvalues EBANDS = -562.63569111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40268290 eV
energy without entropy = -90.42065088 energy(sigma->0) = -90.40867223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1576644E-04 (-0.5510416E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0412522 magnetization
Broyden mixing:
rms(total) = 0.63695E-03 rms(broyden)= 0.63685E-03
rms(prec ) = 0.78198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8900
7.4118 4.0458 2.6136 2.1885 1.8952 1.0944 1.0944 1.0625 1.0625 1.1194
1.1194 0.9407 0.9067 0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2842.00075801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33603752
PAW double counting = 5701.91274982 -5640.45439519
entropy T*S EENTRO = 0.01797786
eigenvalues EBANDS = -562.63921615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40269866 eV
energy without entropy = -90.42067653 energy(sigma->0) = -90.40869128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.2638100E-04 (-0.7860502E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0412593 magnetization
Broyden mixing:
rms(total) = 0.66221E-03 rms(broyden)= 0.66205E-03
rms(prec ) = 0.83159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9204
7.6525 4.2694 2.5375 2.5375 2.1590 1.5347 1.0291 1.0291 1.0458 1.0458
1.0874 1.0874 0.9772 0.9772 0.8786 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2842.00442646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33658182
PAW double counting = 5701.57004723 -5640.11191838
entropy T*S EENTRO = 0.01798769
eigenvalues EBANDS = -562.63590244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40272504 eV
energy without entropy = -90.42071274 energy(sigma->0) = -90.40872094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.2628563E-04 (-0.4716418E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0412982 magnetization
Broyden mixing:
rms(total) = 0.31766E-03 rms(broyden)= 0.31758E-03
rms(prec ) = 0.40447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
7.7713 4.6394 2.7899 2.7899 2.2028 1.7113 1.0349 1.0349 1.0470 1.0470
1.1011 1.1011 0.9852 0.9852 0.8970 0.8648 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2841.98859662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33581861
PAW double counting = 5700.64131637 -5639.18305902
entropy T*S EENTRO = 0.01798817
eigenvalues EBANDS = -562.65112433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40275133 eV
energy without entropy = -90.42073949 energy(sigma->0) = -90.40874738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4906024E-05 (-0.6683607E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0412982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.78975430
-Hartree energ DENC = -2841.97784429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33520052
PAW double counting = 5700.39783622 -5638.93936367
entropy T*S EENTRO = 0.01798414
eigenvalues EBANDS = -562.66147465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40275624 eV
energy without entropy = -90.42074038 energy(sigma->0) = -90.40875095
--------------------------------------------------------------------------------------------------------
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 -79.6699 2 -79.6767 3 -79.6514 4 -79.6308 5 -93.1291
6 -93.0934 7 -92.9952 8 -92.7977 9 -39.6520 10 -39.6141
11 -39.6343 12 -39.6088 13 -39.6149 14 -39.6449 15 -39.7091
16 -39.7485 17 -39.8040 18 -43.9963
E-fermi : -5.7753 XC(G=0): -2.6622 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1927 2.00000
2 -23.9896 2.00000
3 -23.6581 2.00000
4 -23.3321 2.00000
5 -14.0580 2.00000
6 -13.3927 2.00000
7 -12.6226 2.00000
8 -11.5867 2.00000
9 -10.5405 2.00000
10 -9.7678 2.00000
11 -9.4334 2.00000
12 -9.3106 2.00000
13 -8.9790 2.00000
14 -8.5899 2.00000
15 -8.4781 2.00000
16 -8.1835 2.00000
17 -7.8876 2.00000
18 -7.6257 2.00000
19 -7.1031 2.00000
20 -6.8488 2.00000
21 -6.7080 2.00000
22 -6.5189 2.00000
23 -6.4254 2.00004
24 -6.1523 2.02275
25 -5.9334 1.97521
26 -0.0261 0.00000
27 0.0788 0.00000
28 0.5434 0.00000
29 0.6135 0.00000
30 0.7053 0.00000
31 1.1262 0.00000
32 1.3996 0.00000
33 1.5229 0.00000
34 1.5670 0.00000
35 1.7236 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1933 2.00000
2 -23.9901 2.00000
3 -23.6585 2.00000
4 -23.3327 2.00000
5 -14.0582 2.00000
6 -13.3930 2.00000
7 -12.6231 2.00000
8 -11.5870 2.00000
9 -10.5400 2.00000
10 -9.7679 2.00000
11 -9.4360 2.00000
12 -9.3110 2.00000
13 -8.9788 2.00000
14 -8.5905 2.00000
15 -8.4779 2.00000
16 -8.1833 2.00000
17 -7.8884 2.00000
18 -7.6262 2.00000
19 -7.1060 2.00000
20 -6.8500 2.00000
21 -6.7090 2.00000
22 -6.5194 2.00000
23 -6.4277 2.00004
24 -6.1465 2.02475
25 -5.9391 1.98967
26 0.0688 0.00000
27 0.1072 0.00000
28 0.5336 0.00000
29 0.6565 0.00000
30 0.7501 0.00000
31 0.8966 0.00000
32 1.2773 0.00000
33 1.4431 0.00000
34 1.6617 0.00000
35 1.7300 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1933 2.00000
2 -23.9900 2.00000
3 -23.6586 2.00000
4 -23.3326 2.00000
5 -14.0577 2.00000
6 -13.3927 2.00000
7 -12.6247 2.00000
8 -11.5874 2.00000
9 -10.5376 2.00000
10 -9.7680 2.00000
11 -9.4340 2.00000
12 -9.3140 2.00000
13 -8.9789 2.00000
14 -8.5896 2.00000
15 -8.4805 2.00000
16 -8.1855 2.00000
17 -7.8899 2.00000
18 -7.6247 2.00000
19 -7.1031 2.00000
20 -6.8490 2.00000
21 -6.7072 2.00000
22 -6.5244 2.00000
23 -6.4236 2.00005
24 -6.1527 2.02261
25 -5.9290 1.96308
26 -0.0060 0.00000
27 0.1019 0.00000
28 0.5063 0.00000
29 0.6246 0.00000
30 0.9203 0.00000
31 1.0010 0.00000
32 1.0726 0.00000
33 1.4941 0.00000
34 1.6014 0.00000
35 1.6529 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1932 2.00000
2 -23.9901 2.00000
3 -23.6585 2.00000
4 -23.3326 2.00000
5 -14.0583 2.00000
6 -13.3928 2.00000
7 -12.6231 2.00000
8 -11.5874 2.00000
9 -10.5404 2.00000
10 -9.7685 2.00000
11 -9.4344 2.00000
12 -9.3114 2.00000
13 -8.9788 2.00000
14 -8.5897 2.00000
15 -8.4786 2.00000
16 -8.1843 2.00000
17 -7.8884 2.00000
18 -7.6265 2.00000
19 -7.1052 2.00000
20 -6.8470 2.00000
21 -6.7086 2.00000
22 -6.5196 2.00000
23 -6.4274 2.00004
24 -6.1531 2.02250
25 -5.9345 1.97809
26 0.0564 0.00000
27 0.1159 0.00000
28 0.5033 0.00000
29 0.6368 0.00000
30 0.7300 0.00000
31 1.0227 0.00000
32 1.2038 0.00000
33 1.4674 0.00000
34 1.6251 0.00000
35 1.6445 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -23.9901 2.00000
3 -23.6586 2.00000
4 -23.3325 2.00000
5 -14.0577 2.00000
6 -13.3927 2.00000
7 -12.6248 2.00000
8 -11.5871 2.00000
9 -10.5369 2.00000
10 -9.7676 2.00000
11 -9.4361 2.00000
12 -9.3137 2.00000
13 -8.9782 2.00000
14 -8.5896 2.00000
15 -8.4800 2.00000
16 -8.1848 2.00000
17 -7.8903 2.00000
18 -7.6243 2.00000
19 -7.1052 2.00000
20 -6.8495 2.00000
21 -6.7071 2.00000
22 -6.5243 2.00000
23 -6.4253 2.00004
24 -6.1461 2.02489
25 -5.9338 1.97640
26 0.0626 0.00000
27 0.1229 0.00000
28 0.5617 0.00000
29 0.6802 0.00000
30 0.8129 0.00000
31 1.0100 0.00000
32 1.1707 0.00000
33 1.3009 0.00000
34 1.4957 0.00000
35 1.6308 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1932 2.00000
2 -23.9900 2.00000
3 -23.6585 2.00000
4 -23.3327 2.00000
5 -14.0578 2.00000
6 -13.3926 2.00000
7 -12.6248 2.00000
8 -11.5875 2.00000
9 -10.5371 2.00000
10 -9.7683 2.00000
11 -9.4345 2.00000
12 -9.3143 2.00000
13 -8.9781 2.00000
14 -8.5890 2.00000
15 -8.4805 2.00000
16 -8.1857 2.00000
17 -7.8904 2.00000
18 -7.6246 2.00000
19 -7.1044 2.00000
20 -6.8467 2.00000
21 -6.7066 2.00000
22 -6.5246 2.00000
23 -6.4251 2.00004
24 -6.1530 2.02254
25 -5.9290 1.96324
26 0.0424 0.00000
27 0.1417 0.00000
28 0.5189 0.00000
29 0.6664 0.00000
30 0.8175 0.00000
31 1.0270 0.00000
32 1.1523 0.00000
33 1.3214 0.00000
34 1.5195 0.00000
35 1.6609 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1932 2.00000
2 -23.9900 2.00000
3 -23.6584 2.00000
4 -23.3327 2.00000
5 -14.0583 2.00000
6 -13.3928 2.00000
7 -12.6232 2.00000
8 -11.5872 2.00000
9 -10.5396 2.00000
10 -9.7682 2.00000
11 -9.4363 2.00000
12 -9.3111 2.00000
13 -8.9781 2.00000
14 -8.5895 2.00000
15 -8.4779 2.00000
16 -8.1837 2.00000
17 -7.8888 2.00000
18 -7.6265 2.00000
19 -7.1073 2.00000
20 -6.8476 2.00000
21 -6.7086 2.00000
22 -6.5198 2.00000
23 -6.4289 2.00004
24 -6.1465 2.02474
25 -5.9390 1.98932
26 0.0861 0.00000
27 0.1749 0.00000
28 0.5801 0.00000
29 0.6480 0.00000
30 0.7929 0.00000
31 0.9705 0.00000
32 1.2303 0.00000
33 1.3157 0.00000
34 1.4475 0.00000
35 1.6518 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1928 2.00000
2 -23.9897 2.00000
3 -23.6581 2.00000
4 -23.3323 2.00000
5 -14.0576 2.00000
6 -13.3924 2.00000
7 -12.6246 2.00000
8 -11.5869 2.00000
9 -10.5361 2.00000
10 -9.7677 2.00000
11 -9.4362 2.00000
12 -9.3137 2.00000
13 -8.9770 2.00000
14 -8.5884 2.00000
15 -8.4796 2.00000
16 -8.1847 2.00000
17 -7.8903 2.00000
18 -7.6238 2.00000
19 -7.1059 2.00000
20 -6.8467 2.00000
21 -6.7060 2.00000
22 -6.5245 2.00000
23 -6.4261 2.00004
24 -6.1455 2.02508
25 -5.9332 1.97478
26 0.1116 0.00000
27 0.1531 0.00000
28 0.5494 0.00000
29 0.6475 0.00000
30 0.9099 0.00000
31 1.0991 0.00000
32 1.1554 0.00000
33 1.3002 0.00000
34 1.4257 0.00000
35 1.5944 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
13.677 -16.758 -0.043 -0.016 0.006 0.054 0.021 -0.008
-16.758 20.563 0.054 0.021 -0.008 -0.068 -0.026 0.010
-0.043 0.054 -10.248 0.019 -0.041 12.659 -0.026 0.055
-0.016 0.021 0.019 -10.254 0.066 -0.026 12.667 -0.088
0.006 -0.008 -0.041 0.066 -10.332 0.055 -0.088 12.771
0.054 -0.068 12.659 -0.026 0.055 -15.557 0.035 -0.074
0.021 -0.026 -0.026 12.667 -0.088 0.035 -15.567 0.118
-0.008 0.010 0.055 -0.088 12.771 -0.074 0.118 -15.707
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.148 0.056 -0.021 0.059 0.023 -0.009
0.573 0.139 0.138 0.053 -0.020 0.027 0.010 -0.004
0.148 0.138 2.276 -0.038 0.082 0.285 -0.026 0.056
0.056 0.053 -0.038 2.298 -0.130 -0.026 0.294 -0.090
-0.021 -0.020 0.082 -0.130 2.441 0.056 -0.090 0.399
0.059 0.027 0.285 -0.026 0.056 0.040 -0.008 0.016
0.023 0.010 -0.026 0.294 -0.090 -0.008 0.044 -0.025
-0.009 -0.004 0.056 -0.090 0.399 0.016 -0.025 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 -32.97070 981.10808 -76.34974 -23.43598 -112.33296 -593.88606
Hartree 722.11021 1394.21952 725.67327 -47.72075 -67.92901 -431.06053
E(xc) -204.18689 -203.37244 -204.34852 0.15754 -0.09752 -0.27911
Local -1271.05697 -2924.44734 -1244.00712 82.85372 176.22165 1014.06835
n-local 16.95316 16.62452 15.73299 0.41795 -0.26661 -0.37802
augment 7.34601 6.22368 8.19960 -0.77879 0.20305 0.38280
Kinetic 750.86337 718.87698 764.43429 -11.63667 4.26594 11.17907
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4087470 -3.2339361 -3.1321853 -0.1429847 0.0645414 0.0265005
in kB -5.4614172 -5.1813390 -5.0183163 -0.2290868 0.1034067 0.0424586
external PRESSURE = -5.2203575 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
-----------------------------------------------------------------------------------------------
-.418E+02 0.177E+03 0.531E+02 0.444E+02 -.195E+03 -.598E+02 -.260E+01 0.175E+02 0.676E+01 -.188E-03 -.223E-03 0.479E-03
-.244E+02 -.400E+02 0.130E+03 0.103E+02 0.354E+02 -.141E+03 0.141E+02 0.455E+01 0.109E+02 0.107E-02 0.387E-03 0.399E-03
0.160E+02 0.601E+02 -.152E+03 -.378E+01 -.633E+02 0.165E+03 -.123E+02 0.314E+01 -.133E+02 -.302E-03 -.359E-03 0.759E-04
0.104E+03 -.141E+03 0.481E+02 -.131E+03 0.135E+03 -.730E+02 0.265E+02 0.601E+01 0.249E+02 -.533E-03 0.444E-03 0.213E-03
0.105E+03 0.139E+03 -.470E+01 -.108E+03 -.141E+03 0.441E+01 0.269E+01 0.230E+01 0.219E+00 -.711E-03 -.435E-03 0.445E-03
-.160E+03 0.605E+02 0.306E+02 0.164E+03 -.610E+02 -.305E+02 -.390E+01 0.497E+00 -.141E+00 0.123E-02 -.108E-02 0.482E-03
0.883E+02 -.438E+02 -.142E+03 -.896E+02 0.455E+02 0.145E+03 0.135E+01 -.167E+01 -.295E+01 -.217E-03 0.607E-03 -.187E-03
-.424E+02 -.144E+03 0.471E+02 0.423E+02 0.147E+03 -.474E+02 -.244E-01 -.326E+01 0.337E+00 0.155E-03 0.184E-02 0.281E-05
0.742E+01 0.437E+02 -.247E+02 -.734E+01 -.463E+02 0.263E+02 -.924E-01 0.268E+01 -.167E+01 -.684E-04 -.493E-04 0.255E-04
0.441E+02 0.153E+02 0.270E+02 -.465E+02 -.152E+02 -.288E+02 0.245E+01 -.800E-01 0.193E+01 -.272E-04 -.497E-04 0.100E-03
-.316E+02 0.265E+02 0.353E+02 0.330E+02 -.281E+02 -.376E+02 -.141E+01 0.159E+01 0.239E+01 0.832E-04 -.895E-04 -.819E-05
-.440E+02 -.811E-01 -.282E+02 0.460E+02 0.659E+00 0.306E+02 -.201E+01 -.601E+00 -.234E+01 0.817E-04 -.318E-04 0.477E-04
0.485E+02 0.186E+00 -.190E+02 -.516E+02 -.581E+00 0.194E+02 0.314E+01 0.375E+00 -.413E+00 0.389E-05 0.188E-04 0.894E-05
-.106E+02 -.177E+02 -.460E+02 0.121E+02 0.187E+02 0.487E+02 -.152E+01 -.952E+00 -.263E+01 -.314E-04 0.474E-04 0.405E-05
0.259E+02 -.280E+02 0.226E+02 -.287E+02 0.292E+02 -.234E+02 0.284E+01 -.114E+01 0.740E+00 0.520E-04 0.978E-04 0.230E-04
-.286E+02 -.215E+02 0.292E+02 0.307E+02 0.224E+02 -.313E+02 -.212E+01 -.854E+00 0.212E+01 -.248E-04 0.883E-04 0.113E-04
-.224E+02 -.286E+02 -.244E+02 0.233E+02 0.297E+02 0.271E+02 -.866E+00 -.111E+01 -.267E+01 -.236E-04 0.838E-04 -.118E-04
-.539E+02 -.809E+02 -.603E+01 0.598E+02 0.868E+02 0.616E+01 -.587E+01 -.593E+01 -.562E-01 -.357E-03 -.236E-03 0.221E-04
-----------------------------------------------------------------------------------------------
-.204E+02 -.231E+02 -.241E+02 -.355E-13 0.142E-12 0.266E-13 0.204E+02 0.231E+02 0.241E+02 0.187E-03 0.106E-02 0.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65907 2.45564 4.86142 -0.026471 0.067762 0.019185
5.31398 4.81498 3.72225 0.043544 -0.037099 -0.013073
3.23338 3.66837 6.82205 -0.029910 -0.068660 -0.084265
2.71591 6.22947 6.00784 -0.140900 -0.033180 0.001606
3.28795 2.40699 5.76967 0.012538 -0.018262 -0.067801
5.88662 3.39156 4.30245 0.011938 -0.022473 0.038752
2.55100 5.11308 7.21893 0.074328 0.078796 -0.072839
5.44722 6.45496 3.68172 -0.085518 0.033112 0.003701
3.32911 1.14047 6.55563 -0.011864 0.072978 -0.028638
2.10844 2.44792 4.84956 0.077698 0.004152 0.082650
6.54257 2.64954 3.19481 -0.027283 -0.017736 0.004950
6.83988 3.68095 5.41201 0.003096 -0.023550 0.022606
1.08780 4.92787 7.41080 0.036081 -0.019718 -0.014499
3.25594 5.56821 8.44345 -0.014752 0.049676 0.093090
4.11097 7.00883 3.32987 0.021196 0.047601 -0.038712
6.46380 6.86257 2.66985 0.006676 0.007258 -0.002418
5.85733 6.99891 5.01920 -0.011229 -0.057108 -0.018822
3.40990 6.90487 6.03907 0.060832 -0.063547 0.074526
-----------------------------------------------------------------------------------
total drift: -0.005065 -0.001644 0.011625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4027562352 eV
energy without entropy= -90.4207403760 energy(sigma->0) = -90.40875095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.214
2 1.234 2.976 0.005 4.214
3 1.236 2.973 0.005 4.214
4 1.243 2.950 0.010 4.202
5 0.670 0.952 0.304 1.926
6 0.670 0.958 0.308 1.937
7 0.674 0.960 0.299 1.933
8 0.687 0.979 0.204 1.869
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.211
User time (sec): 160.359
System time (sec): 0.852
Elapsed time (sec): 161.448
Maximum memory used (kb): 891400.
Average memory used (kb): N/A
Minor page faults: 152922
Major page faults: 0
Voluntary context switches: 3840