iterations/neb0_image03_iter32_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:57:25
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 0.233 0.480- 5 1.63 6 1.64
2 0.534 0.477 0.386- 6 1.64 8 1.66
3 0.333 0.377 0.659- 7 1.63 5 1.65
4 0.311 0.623 0.586- 18 1.01 7 1.61
5 0.332 0.240 0.568- 10 1.48 9 1.49 1 1.63 3 1.65
6 0.593 0.332 0.434- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.275 0.522 0.706- 13 1.49 14 1.50 4 1.61 3 1.63
8 0.525 0.643 0.389- 15 1.48 17 1.48 16 1.49 2 1.66
9 0.327 0.120 0.656- 5 1.49
10 0.215 0.241 0.476- 5 1.48
11 0.664 0.253 0.329- 6 1.49
12 0.687 0.339 0.549- 6 1.49
13 0.127 0.511 0.719- 7 1.49
14 0.341 0.554 0.836- 7 1.50
15 0.390 0.702 0.379- 8 1.48
16 0.593 0.696 0.268- 8 1.49
17 0.577 0.684 0.522- 8 1.48
18 0.316 0.724 0.589- 4 1.01
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)
0.469713920 0.233037500 0.479929780
0.533807330 0.476798430 0.385775820
0.332750220 0.377322010 0.659399090
0.311365760 0.623414420 0.586298740
0.332008810 0.240206220 0.567627800
0.593200140 0.331508530 0.433943510
0.274932690 0.522393620 0.705726740
0.525063790 0.642632470 0.388951840
0.326876080 0.120258340 0.655533730
0.215372080 0.241456980 0.476180540
0.663631900 0.252502660 0.328993340
0.687398120 0.339447520 0.549351210
0.127324160 0.511444940 0.719147620
0.340666020 0.554402280 0.836224600
0.389832070 0.702093600 0.379336700
0.593181710 0.696099570 0.268189650
0.576575500 0.683719870 0.521574370
0.316385830 0.723779020 0.588872910
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)
0.46971392 0.23303750 0.47992978
0.53380733 0.47679843 0.38577582
0.33275022 0.37732201 0.65939909
0.31136576 0.62341442 0.58629874
0.33200881 0.24020622 0.56762780
0.59320014 0.33150853 0.43394351
0.27493269 0.52239362 0.70572674
0.52506379 0.64263247 0.38895184
0.32687608 0.12025834 0.65553373
0.21537208 0.24145698 0.47618054
0.66363190 0.25250266 0.32899334
0.68739812 0.33944752 0.54935121
0.12732416 0.51144494 0.71914762
0.34066602 0.55440228 0.83622460
0.38983207 0.70209360 0.37933670
0.59318171 0.69609957 0.26818965
0.57657550 0.68371987 0.52157437
0.31638583 0.72377902 0.58887291
position of ions in cartesian coordinates (Angst):
4.69713920 2.33037500 4.79929780
5.33807330 4.76798430 3.85775820
3.32750220 3.77322010 6.59399090
3.11365760 6.23414420 5.86298740
3.32008810 2.40206220 5.67627800
5.93200140 3.31508530 4.33943510
2.74932690 5.22393620 7.05726740
5.25063790 6.42632470 3.88951840
3.26876080 1.20258340 6.55533730
2.15372080 2.41456980 4.76180540
6.63631900 2.52502660 3.28993340
6.87398120 3.39447520 5.49351210
1.27324160 5.11444940 7.19147620
3.40666020 5.54402280 8.36224600
3.89832070 7.02093600 3.79336700
5.93181710 6.96099570 2.68189650
5.76575500 6.83719870 5.21574370
3.16385830 7.23779020 5.88872910
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4062 (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) : 0.3684281E+03 (-0.1432260E+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 = 991.00549050
-Hartree energ DENC = -2783.98120210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08227899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00882204
eigenvalues EBANDS = -271.39451143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.42805191 eV
energy without entropy = 368.43687395 energy(sigma->0) = 368.43099259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3651403E+03 (-0.3524388E+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 = 991.00549050
-Hartree energ DENC = -2783.98120210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08227899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145444
eigenvalues EBANDS = -636.54508322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28775659 eV
energy without entropy = 3.28630215 energy(sigma->0) = 3.28727178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9874802E+02 (-0.9842390E+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 = 991.00549050
-Hartree energ DENC = -2783.98120210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08227899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02410143
eigenvalues EBANDS = -735.31575125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46026444 eV
energy without entropy = -95.48436587 energy(sigma->0) = -95.46829825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4444160E+01 (-0.4434182E+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 = 991.00549050
-Hartree energ DENC = -2783.98120210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08227899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03468634
eigenvalues EBANDS = -739.77049590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90442418 eV
energy without entropy = -99.93911052 energy(sigma->0) = -99.91598629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8478093E-01 (-0.8473972E-01)
number of electron 50.0000009 magnetization
augmentation part 2.6745645 magnetization
Broyden mixing:
rms(total) = 0.22394E+01 rms(broyden)= 0.22383E+01
rms(prec ) = 0.27496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2783.98120210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08227899
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03414210
eigenvalues EBANDS = -739.85473258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98920511 eV
energy without entropy = -100.02334721 energy(sigma->0) = -100.00058581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8638870E+01 (-0.3038664E+01)
number of electron 50.0000008 magnetization
augmentation part 2.1180387 magnetization
Broyden mixing:
rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01
rms(prec ) = 0.13099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
1.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2887.25396535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76740689
PAW double counting = 3128.80736707 -3067.23800525
entropy T*S EENTRO = 0.02716892
eigenvalues EBANDS = -633.10094912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35033514 eV
energy without entropy = -91.37750407 energy(sigma->0) = -91.35939145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8746488E+00 (-0.1808736E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0299243 magnetization
Broyden mixing:
rms(total) = 0.48297E+00 rms(broyden)= 0.48290E+00
rms(prec ) = 0.59287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
1.1304 1.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2914.40917769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.88562885
PAW double counting = 4795.92134453 -4734.48753338
entropy T*S EENTRO = 0.02627956
eigenvalues EBANDS = -607.05286988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47568631 eV
energy without entropy = -90.50196587 energy(sigma->0) = -90.48444616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4055890E+00 (-0.5887419E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0518292 magnetization
Broyden mixing:
rms(total) = 0.16562E+00 rms(broyden)= 0.16560E+00
rms(prec ) = 0.23041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.1912 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2930.05597438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13934903
PAW double counting = 5532.59624655 -5471.17231069
entropy T*S EENTRO = 0.02527296
eigenvalues EBANDS = -592.24332249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07009733 eV
energy without entropy = -90.09537029 energy(sigma->0) = -90.07852165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9192170E-01 (-0.1407488E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0562328 magnetization
Broyden mixing:
rms(total) = 0.44412E-01 rms(broyden)= 0.44387E-01
rms(prec ) = 0.91507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.3373 1.1245 1.1245 1.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2946.17900073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14554234
PAW double counting = 5838.29267819 -5776.92137806
entropy T*S EENTRO = 0.02531977
eigenvalues EBANDS = -576.98197884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97817563 eV
energy without entropy = -90.00349539 energy(sigma->0) = -89.98661555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8004301E-02 (-0.4439372E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0455128 magnetization
Broyden mixing:
rms(total) = 0.32928E-01 rms(broyden)= 0.32912E-01
rms(prec ) = 0.59014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
2.2516 2.2516 0.9057 1.1231 1.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2954.84110103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50127045
PAW double counting = 5876.08714745 -5814.73131904
entropy T*S EENTRO = 0.02542906
eigenvalues EBANDS = -568.65223991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97017133 eV
energy without entropy = -89.99560039 energy(sigma->0) = -89.97864768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3549513E-02 (-0.6903481E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0481372 magnetization
Broyden mixing:
rms(total) = 0.12150E-01 rms(broyden)= 0.12147E-01
rms(prec ) = 0.33726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.6502 2.2174 1.0393 1.0393 1.1701 1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2956.68120099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47583467
PAW double counting = 5824.23995942 -5762.84939216
entropy T*S EENTRO = 0.02558967
eigenvalues EBANDS = -566.82515315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97372084 eV
energy without entropy = -89.99931051 energy(sigma->0) = -89.98225073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2836536E-02 (-0.5006261E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0508450 magnetization
Broyden mixing:
rms(total) = 0.11957E-01 rms(broyden)= 0.11951E-01
rms(prec ) = 0.23607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
2.8171 2.5933 0.9582 1.1685 1.1685 1.0850 1.0850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2959.41811680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54944121
PAW double counting = 5820.59047341 -5759.18739586
entropy T*S EENTRO = 0.02553331
eigenvalues EBANDS = -564.17713434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97655738 eV
energy without entropy = -90.00209068 energy(sigma->0) = -89.98506848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3731292E-02 (-0.1409087E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0491967 magnetization
Broyden mixing:
rms(total) = 0.71496E-02 rms(broyden)= 0.71469E-02
rms(prec ) = 0.14438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
3.7665 2.3543 2.3543 0.9383 1.0907 1.0907 1.0295 1.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2960.77247621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55434220
PAW double counting = 5807.01417505 -5745.60738479
entropy T*S EENTRO = 0.02552873
eigenvalues EBANDS = -562.83511534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98028867 eV
energy without entropy = -90.00581739 energy(sigma->0) = -89.98879824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3390121E-02 (-0.9538135E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0485784 magnetization
Broyden mixing:
rms(total) = 0.48261E-02 rms(broyden)= 0.48250E-02
rms(prec ) = 0.83631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7643
4.6648 2.5821 2.3400 1.1665 1.1665 1.0833 0.9160 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.18419599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58953213
PAW double counting = 5817.32189364 -5755.91412508
entropy T*S EENTRO = 0.02554793
eigenvalues EBANDS = -561.46297312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98367879 eV
energy without entropy = -90.00922672 energy(sigma->0) = -89.99219477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2610077E-02 (-0.3863527E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0485764 magnetization
Broyden mixing:
rms(total) = 0.27601E-02 rms(broyden)= 0.27589E-02
rms(prec ) = 0.47901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
5.4785 2.6583 2.2225 1.9295 1.1489 1.1489 0.9428 0.9785 1.0132 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.48335520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58668759
PAW double counting = 5814.40724504 -5753.00084603
entropy T*S EENTRO = 0.02552567
eigenvalues EBANDS = -561.16218763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98628887 eV
energy without entropy = -90.01181454 energy(sigma->0) = -89.99479742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1641773E-02 (-0.3619820E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0497900 magnetization
Broyden mixing:
rms(total) = 0.29499E-02 rms(broyden)= 0.29483E-02
rms(prec ) = 0.40647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8526
5.9305 2.8786 2.4787 1.7874 0.9191 1.0491 1.0491 1.1320 1.1320 1.0110
1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.39713724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57229305
PAW double counting = 5812.38570432 -5750.97680858
entropy T*S EENTRO = 0.02552467
eigenvalues EBANDS = -561.23814856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98793064 eV
energy without entropy = -90.01345531 energy(sigma->0) = -89.99643886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4144176E-03 (-0.7377675E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0492750 magnetization
Broyden mixing:
rms(total) = 0.14752E-02 rms(broyden)= 0.14748E-02
rms(prec ) = 0.20622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
6.5042 3.0627 2.4242 2.4242 1.4421 1.0444 1.0444 1.1337 1.1337 1.1124
0.8867 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.52841359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57794058
PAW double counting = 5815.50070667 -5754.09344017
entropy T*S EENTRO = 0.02555379
eigenvalues EBANDS = -561.11133405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98834506 eV
energy without entropy = -90.01389885 energy(sigma->0) = -89.99686299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4329345E-03 (-0.1149880E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0490579 magnetization
Broyden mixing:
rms(total) = 0.12434E-02 rms(broyden)= 0.12424E-02
rms(prec ) = 0.16107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
6.9068 3.6840 2.5538 2.1531 1.5144 1.0217 1.0217 1.1288 1.1288 0.9367
0.9367 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.47831171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57462152
PAW double counting = 5816.08230917 -5754.67464026
entropy T*S EENTRO = 0.02556295
eigenvalues EBANDS = -561.15896136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98877799 eV
energy without entropy = -90.01434094 energy(sigma->0) = -89.99729898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4631860E-04 (-0.5696843E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0490670 magnetization
Broyden mixing:
rms(total) = 0.86274E-03 rms(broyden)= 0.86266E-03
rms(prec ) = 0.11351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9304
7.2646 3.8392 2.5053 2.3074 1.5811 1.2615 1.2615 1.0321 1.0321 1.0945
1.0945 0.9119 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.48884525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57521420
PAW double counting = 5816.32421877 -5754.91676134
entropy T*S EENTRO = 0.02555289
eigenvalues EBANDS = -561.14884528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98882431 eV
energy without entropy = -90.01437720 energy(sigma->0) = -89.99734194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.7912280E-04 (-0.3515382E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0492473 magnetization
Broyden mixing:
rms(total) = 0.68721E-03 rms(broyden)= 0.68626E-03
rms(prec ) = 0.90273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
7.4350 4.0016 2.5362 2.5362 1.0445 1.0445 1.5493 1.0155 1.0155 1.1512
1.1512 1.2406 0.9793 0.9240 0.8099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.46549455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57411760
PAW double counting = 5815.55438059 -5754.14670669
entropy T*S EENTRO = 0.02554224
eigenvalues EBANDS = -561.17138432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98890343 eV
energy without entropy = -90.01444567 energy(sigma->0) = -89.99741751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3186311E-04 (-0.8308923E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0491497 magnetization
Broyden mixing:
rms(total) = 0.20053E-03 rms(broyden)= 0.20022E-03
rms(prec ) = 0.27261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
7.6418 4.3878 2.5907 2.5907 1.9024 1.0721 1.0721 1.5008 1.0252 1.0252
1.1367 1.1367 0.9752 0.9752 0.8545 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.47085082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57457334
PAW double counting = 5815.80416271 -5754.39668567
entropy T*S EENTRO = 0.02555254
eigenvalues EBANDS = -561.16632910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98893530 eV
energy without entropy = -90.01448783 energy(sigma->0) = -89.99745281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2379630E-04 (-0.8503964E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0490920 magnetization
Broyden mixing:
rms(total) = 0.37420E-03 rms(broyden)= 0.37397E-03
rms(prec ) = 0.46910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
7.7989 4.7281 2.8609 2.4318 2.0260 1.6051 1.0010 1.0010 1.0143 1.0143
1.1422 1.1422 0.9584 0.9584 0.8792 0.8885 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.47509564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57492701
PAW double counting = 5815.65813361 -5754.25070362
entropy T*S EENTRO = 0.02555355
eigenvalues EBANDS = -561.16241570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98895909 eV
energy without entropy = -90.01451264 energy(sigma->0) = -89.99747694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7668899E-05 (-0.1176619E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0490920 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.00549050
-Hartree energ DENC = -2962.47346786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57485450
PAW double counting = 5815.57745997 -5754.16998663
entropy T*S EENTRO = 0.02555317
eigenvalues EBANDS = -561.16402160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98896676 eV
energy without entropy = -90.01451993 energy(sigma->0) = -89.99748448
--------------------------------------------------------------------------------------------------------
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 -79.5670 2 -79.6473 3 -79.5856 4 -79.8574 5 -93.0869
6 -93.0402 7 -92.8841 8 -92.6450 9 -39.7250 10 -39.6750
11 -39.4988 12 -39.4844 13 -39.3628 14 -39.4813 15 -39.4993
16 -39.5695 17 -39.6653 18 -43.8880
E-fermi : -5.6609 XC(G=0): -2.6287 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3236 2.00000
2 -23.9830 2.00000
3 -23.5746 2.00000
4 -23.2520 2.00000
5 -14.0849 2.00000
6 -13.4582 2.00000
7 -12.6848 2.00000
8 -11.5165 2.00000
9 -10.4528 2.00000
10 -10.0045 2.00000
11 -9.3976 2.00000
12 -9.3258 2.00000
13 -8.8581 2.00000
14 -8.6380 2.00000
15 -8.4133 2.00000
16 -8.2072 2.00000
17 -7.8501 2.00000
18 -7.2997 2.00000
19 -7.2357 2.00000
20 -6.9768 2.00000
21 -6.8216 2.00000
22 -6.3102 2.00004
23 -6.1380 2.00380
24 -5.9582 2.05650
25 -5.8040 1.93059
26 -0.1197 0.00000
27 0.1181 0.00000
28 0.4840 0.00000
29 0.6433 0.00000
30 0.8659 0.00000
31 1.1988 0.00000
32 1.3724 0.00000
33 1.4328 0.00000
34 1.6119 0.00000
35 1.8154 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.9834 2.00000
3 -23.5752 2.00000
4 -23.2525 2.00000
5 -14.0852 2.00000
6 -13.4585 2.00000
7 -12.6852 2.00000
8 -11.5171 2.00000
9 -10.4520 2.00000
10 -10.0048 2.00000
11 -9.3997 2.00000
12 -9.3263 2.00000
13 -8.8582 2.00000
14 -8.6372 2.00000
15 -8.4137 2.00000
16 -8.2076 2.00000
17 -7.8511 2.00000
18 -7.3007 2.00000
19 -7.2371 2.00000
20 -6.9786 2.00000
21 -6.8227 2.00000
22 -6.3115 2.00004
23 -6.1381 2.00379
24 -5.9526 2.05890
25 -5.8112 1.95330
26 -0.0570 0.00000
27 0.1891 0.00000
28 0.4842 0.00000
29 0.6926 0.00000
30 0.7780 0.00000
31 1.0492 0.00000
32 1.2833 0.00000
33 1.3766 0.00000
34 1.6911 0.00000
35 1.8347 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3241 2.00000
2 -23.9834 2.00000
3 -23.5752 2.00000
4 -23.2525 2.00000
5 -14.0840 2.00000
6 -13.4586 2.00000
7 -12.6881 2.00000
8 -11.5171 2.00000
9 -10.4482 2.00000
10 -10.0043 2.00000
11 -9.3975 2.00000
12 -9.3330 2.00000
13 -8.8572 2.00000
14 -8.6396 2.00000
15 -8.4155 2.00000
16 -8.2086 2.00000
17 -7.8516 2.00000
18 -7.3001 2.00000
19 -7.2330 2.00000
20 -6.9728 2.00000
21 -6.8209 2.00000
22 -6.3138 2.00004
23 -6.1372 2.00387
24 -5.9583 2.05644
25 -5.8012 1.92082
26 -0.1535 0.00000
27 0.1685 0.00000
28 0.4200 0.00000
29 0.6485 0.00000
30 0.9753 0.00000
31 1.0777 0.00000
32 1.1116 0.00000
33 1.5453 0.00000
34 1.6095 0.00000
35 1.6512 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.9834 2.00000
3 -23.5753 2.00000
4 -23.2524 2.00000
5 -14.0853 2.00000
6 -13.4583 2.00000
7 -12.6852 2.00000
8 -11.5171 2.00000
9 -10.4526 2.00000
10 -10.0051 2.00000
11 -9.3985 2.00000
12 -9.3257 2.00000
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15 -8.4134 2.00000
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20 -6.9777 2.00000
21 -6.8210 2.00000
22 -6.3112 2.00004
23 -6.1381 2.00380
24 -5.9590 2.05611
25 -5.8057 1.93597
26 -0.0764 0.00000
27 0.1981 0.00000
28 0.4815 0.00000
29 0.6493 0.00000
30 0.7655 0.00000
31 1.1581 0.00000
32 1.3310 0.00000
33 1.4388 0.00000
34 1.5110 0.00000
35 1.7753 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3241 2.00000
2 -23.9835 2.00000
3 -23.5751 2.00000
4 -23.2525 2.00000
5 -14.0840 2.00000
6 -13.4586 2.00000
7 -12.6880 2.00000
8 -11.5171 2.00000
9 -10.4471 2.00000
10 -10.0041 2.00000
11 -9.3991 2.00000
12 -9.3331 2.00000
13 -8.8567 2.00000
14 -8.6383 2.00000
15 -8.4153 2.00000
16 -8.2087 2.00000
17 -7.8521 2.00000
18 -7.3000 2.00000
19 -7.2336 2.00000
20 -6.9738 2.00000
21 -6.8215 2.00000
22 -6.3145 2.00004
23 -6.1366 2.00392
24 -5.9520 2.05915
25 -5.8077 1.94263
26 -0.1204 0.00000
27 0.2363 0.00000
28 0.5492 0.00000
29 0.5677 0.00000
30 0.8615 0.00000
31 1.1264 0.00000
32 1.2308 0.00000
33 1.2936 0.00000
34 1.5253 0.00000
35 1.6755 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.9833 2.00000
3 -23.5753 2.00000
4 -23.2525 2.00000
5 -14.0840 2.00000
6 -13.4584 2.00000
7 -12.6881 2.00000
8 -11.5172 2.00000
9 -10.4477 2.00000
10 -10.0046 2.00000
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12 -9.3325 2.00000
13 -8.8575 2.00000
14 -8.6395 2.00000
15 -8.4149 2.00000
16 -8.2082 2.00000
17 -7.8526 2.00000
18 -7.3000 2.00000
19 -7.2334 2.00000
20 -6.9728 2.00000
21 -6.8196 2.00000
22 -6.3144 2.00004
23 -6.1368 2.00390
24 -5.9584 2.05642
25 -5.8021 1.92401
26 -0.1142 0.00000
27 0.1910 0.00000
28 0.4499 0.00000
29 0.7020 0.00000
30 0.8789 0.00000
31 1.0437 0.00000
32 1.2106 0.00000
33 1.4513 0.00000
34 1.4586 0.00000
35 1.7059 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3241 2.00000
2 -23.9834 2.00000
3 -23.5751 2.00000
4 -23.2525 2.00000
5 -14.0852 2.00000
6 -13.4584 2.00000
7 -12.6852 2.00000
8 -11.5172 2.00000
9 -10.4515 2.00000
10 -10.0050 2.00000
11 -9.4002 2.00000
12 -9.3258 2.00000
13 -8.8584 2.00000
14 -8.6370 2.00000
15 -8.4134 2.00000
16 -8.2073 2.00000
17 -7.8523 2.00000
18 -7.3004 2.00000
19 -7.2373 2.00000
20 -6.9787 2.00000
21 -6.8216 2.00000
22 -6.3117 2.00004
23 -6.1376 2.00383
24 -5.9526 2.05890
25 -5.8122 1.95613
26 -0.0359 0.00000
27 0.2348 0.00000
28 0.5679 0.00000
29 0.6578 0.00000
30 0.8791 0.00000
31 0.9945 0.00000
32 1.2525 0.00000
33 1.3203 0.00000
34 1.5537 0.00000
35 1.6937 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3236 2.00000
2 -23.9830 2.00000
3 -23.5747 2.00000
4 -23.2521 2.00000
5 -14.0838 2.00000
6 -13.4582 2.00000
7 -12.6878 2.00000
8 -11.5168 2.00000
9 -10.4464 2.00000
10 -10.0040 2.00000
11 -9.3993 2.00000
12 -9.3324 2.00000
13 -8.8567 2.00000
14 -8.6378 2.00000
15 -8.4145 2.00000
16 -8.2078 2.00000
17 -7.8528 2.00000
18 -7.2992 2.00000
19 -7.2332 2.00000
20 -6.9733 2.00000
21 -6.8198 2.00000
22 -6.3144 2.00004
23 -6.1358 2.00398
24 -5.9516 2.05932
25 -5.8081 1.94358
26 -0.0904 0.00000
27 0.2490 0.00000
28 0.5358 0.00000
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30 0.9768 0.00000
31 1.1591 0.00000
32 1.2104 0.00000
33 1.3055 0.00000
34 1.5018 0.00000
35 1.6419 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
13.658 -16.733 -0.049 -0.021 0.010 0.062 0.026 -0.012
-16.733 20.531 0.063 0.027 -0.012 -0.079 -0.034 0.015
-0.049 0.063 -10.231 0.014 -0.038 12.634 -0.019 0.051
-0.021 0.027 0.014 -10.228 0.061 -0.019 12.631 -0.082
0.010 -0.012 -0.038 0.061 -10.313 0.051 -0.082 12.745
0.062 -0.079 12.634 -0.019 0.051 -15.521 0.025 -0.069
0.026 -0.034 -0.019 12.631 -0.082 0.025 -15.516 0.110
-0.012 0.015 0.051 -0.082 12.745 -0.069 0.110 -15.669
total augmentation occupancy for first ion, spin component: 1
3.014 0.574 0.172 0.073 -0.032 0.070 0.029 -0.013
0.574 0.142 0.160 0.067 -0.031 0.032 0.013 -0.006
0.172 0.160 2.282 -0.023 0.073 0.290 -0.018 0.052
0.073 0.067 -0.023 2.292 -0.125 -0.018 0.289 -0.085
-0.032 -0.031 0.073 -0.125 2.453 0.052 -0.085 0.404
0.070 0.032 0.290 -0.018 0.052 0.042 -0.005 0.015
0.029 0.013 -0.018 0.289 -0.085 -0.005 0.042 -0.024
-0.013 -0.006 0.052 -0.085 0.404 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -74.88061 1203.13101 -137.24702 -81.18007 -67.91864 -652.58557
Hartree 717.57079 1561.51613 683.37340 -59.95642 -39.19286 -467.62447
E(xc) -204.60264 -203.36328 -204.61540 0.00220 -0.01641 -0.40154
Local -1237.26701 -3300.22674 -1142.34638 140.99671 105.56058 1107.37649
n-local 16.33322 16.79151 16.71795 -1.28715 -1.32550 0.00865
augment 8.18778 5.55496 8.23545 0.11918 0.13810 0.45229
Kinetic 766.04214 703.87071 767.72033 2.92833 1.91988 11.13418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0832796 -5.1926451 -0.6286147 1.6227654 -0.8348614 -1.6399708
in kB -1.7356060 -8.3195382 -1.0071523 2.5999579 -1.3375961 -2.6275240
external PRESSURE = -3.6874321 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 0.197E+03 0.624E+02 0.457E+02 -.217E+03 -.710E+02 -.401E+01 0.201E+02 0.853E+01 -.970E-05 0.578E-03 0.322E-03
-.544E+02 -.411E+02 0.139E+03 0.444E+02 0.380E+02 -.149E+03 0.101E+02 0.304E+01 0.975E+01 -.423E-03 -.624E-03 -.642E-03
0.330E+02 0.630E+02 -.147E+03 -.210E+02 -.657E+02 0.156E+03 -.119E+02 0.198E+01 -.862E+01 0.449E-03 -.268E-03 0.501E-03
0.692E+02 -.143E+03 0.295E+02 -.636E+02 0.126E+03 -.571E+02 -.527E+01 0.188E+02 0.268E+02 0.178E-04 0.218E-03 0.354E-03
0.118E+03 0.140E+03 -.154E+02 -.120E+03 -.142E+03 0.144E+02 0.225E+01 0.249E+01 0.118E+01 -.832E-03 0.908E-03 0.121E-02
-.169E+03 0.550E+02 0.371E+02 0.173E+03 -.579E+02 -.359E+02 -.376E+01 0.255E+01 -.114E+01 0.249E-03 0.176E-02 -.729E-03
0.982E+02 -.502E+02 -.161E+03 -.100E+03 0.513E+02 0.163E+03 0.160E+01 -.188E+01 -.902E+00 0.351E-03 -.112E-02 -.129E-03
-.427E+02 -.141E+03 0.570E+02 0.424E+02 0.146E+03 -.567E+02 0.127E+00 -.537E+01 -.298E+00 0.129E-03 -.137E-02 -.144E-03
0.110E+02 0.417E+02 -.281E+02 -.110E+02 -.442E+02 0.300E+02 0.108E+00 0.254E+01 -.186E+01 -.749E-04 -.292E-04 0.652E-04
0.455E+02 0.158E+02 0.269E+02 -.481E+02 -.157E+02 -.290E+02 0.251E+01 -.275E-01 0.198E+01 -.108E-03 0.674E-05 0.516E-04
-.335E+02 0.261E+02 0.344E+02 0.349E+02 -.275E+02 -.368E+02 -.151E+01 0.176E+01 0.215E+01 0.104E-03 -.256E-04 -.856E-04
-.448E+02 0.485E+01 -.289E+02 0.468E+02 -.440E+01 0.313E+02 -.198E+01 -.707E-01 -.241E+01 0.102E-03 0.292E-04 0.168E-04
0.504E+02 -.299E+01 -.181E+02 -.536E+02 0.279E+01 0.185E+02 0.314E+01 0.246E+00 -.260E+00 -.361E-04 -.849E-04 0.222E-04
-.907E+01 -.147E+02 -.486E+02 0.104E+02 0.154E+02 0.512E+02 -.138E+01 -.612E+00 -.273E+01 0.242E-04 -.472E-04 0.930E-05
0.249E+02 -.312E+02 0.249E+02 -.280E+02 0.323E+02 -.254E+02 0.289E+01 -.127E+01 0.179E+00 -.317E-04 0.604E-04 -.230E-05
-.211E+02 -.245E+02 0.350E+02 0.229E+02 0.256E+02 -.375E+02 -.134E+01 -.114E+01 0.258E+01 0.658E-04 0.318E-04 -.741E-04
-.294E+02 -.287E+02 -.256E+02 0.309E+02 0.297E+02 0.284E+02 -.102E+01 -.813E+00 -.286E+01 0.152E-04 0.149E-04 0.551E-04
0.585E+01 -.101E+03 -.576E+01 -.558E+01 0.106E+03 0.585E+01 -.428E+00 -.732E+01 0.560E-01 0.193E-04 0.173E-03 0.435E-04
-----------------------------------------------------------------------------------------------
0.988E+01 -.351E+02 -.321E+02 0.782E-13 0.426E-13 0.240E-13 -.987E+01 0.351E+02 0.321E+02 0.929E-05 0.207E-03 0.847E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69714 2.33038 4.79930 -0.110958 -0.065443 -0.048634
5.33807 4.76798 3.85776 0.101582 -0.091314 -0.158280
3.32750 3.77322 6.59399 0.104191 -0.713041 -0.161815
3.11366 6.23414 5.86299 0.367340 2.542217 -0.806835
3.32009 2.40206 5.67628 -0.044773 0.370651 0.249992
5.93200 3.31509 4.33944 0.087249 -0.271468 0.090361
2.74933 5.22394 7.05727 -0.492165 -0.760706 1.154214
5.25064 6.42632 3.88952 -0.088646 -0.240976 -0.011827
3.26876 1.20258 6.55534 0.034590 0.023952 0.066119
2.15372 2.41457 4.76181 -0.123965 0.019172 -0.093023
6.63632 2.52503 3.28993 -0.108497 0.350113 -0.264451
6.87398 3.39448 5.49351 -0.050233 0.376722 0.044337
1.27324 5.11445 7.19148 -0.096440 0.044344 0.110678
3.40666 5.54402 8.36225 -0.051328 0.121711 -0.104737
3.89832 7.02094 3.79337 -0.176982 -0.188046 -0.270041
5.93182 6.96100 2.68190 0.419777 -0.022904 0.069833
5.76575 6.83720 5.21574 0.392729 0.265892 -0.014117
3.16386 7.23779 5.88873 -0.163470 -1.760877 0.148224
-----------------------------------------------------------------------------------
total drift: 0.005604 0.016957 -0.003724
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9889667608 eV
energy without entropy= -90.0145199304 energy(sigma->0) = -89.99748448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.974 0.006 4.218
2 1.230 2.972 0.004 4.206
3 1.232 2.984 0.004 4.221
4 1.242 2.961 0.009 4.211
5 0.671 0.959 0.308 1.939
6 0.668 0.954 0.306 1.928
7 0.675 0.985 0.329 1.990
8 0.687 0.974 0.203 1.864
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.142 0.005 0.000 0.147
--------------------------------------------------
tot 9.16 15.77 1.17 26.10
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.801
User time (sec): 158.953
System time (sec): 0.848
Elapsed time (sec): 159.928
Maximum memory used (kb): 894400.
Average memory used (kb): N/A
Minor page faults: 124117
Major page faults: 0
Voluntary context switches: 3148