./iterations/neb0_image03_iter299_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 10:27:19
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 0.460 0.258 0.479- 5 1.64 6 1.64
2 0.549 0.490 0.377- 6 1.63 8 1.65
3 0.308 0.367 0.676- 5 1.64 7 1.65
4 0.287 0.636 0.622- 18 0.97 7 1.65
5 0.326 0.241 0.572- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.593 0.343 0.432- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.252 0.514 0.727- 14 1.49 13 1.50 4 1.65 3 1.65
8 0.563 0.654 0.378- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.341 0.116 0.653- 5 1.49
10 0.209 0.233 0.480- 5 1.50
11 0.656 0.267 0.322- 6 1.48
12 0.685 0.357 0.548- 6 1.49
13 0.104 0.500 0.750- 7 1.50
14 0.323 0.551 0.852- 7 1.49
15 0.426 0.716 0.381- 8 1.50
16 0.631 0.699 0.253- 8 1.49
17 0.639 0.698 0.498- 8 1.49
18 0.261 0.633 0.530- 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)
0.460055370 0.258280860 0.479156990
0.548610010 0.490293730 0.377320710
0.307686560 0.366939230 0.675747840
0.286951330 0.636159920 0.622409190
0.326155380 0.240983180 0.572274510
0.592636000 0.342822920 0.432348420
0.251514380 0.513754170 0.726970120
0.562756590 0.654436150 0.377753900
0.340578010 0.116461880 0.653260880
0.208550980 0.233100060 0.479757490
0.655953400 0.266612600 0.322044890
0.684807480 0.356580650 0.548413480
0.104249890 0.499702310 0.749754730
0.323310700 0.551135000 0.851688060
0.426419440 0.715798690 0.381299900
0.630563630 0.698891190 0.253143610
0.638615000 0.697650790 0.498162220
0.260671880 0.632914640 0.529550660
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)
0.46005537 0.25828086 0.47915699
0.54861001 0.49029373 0.37732071
0.30768656 0.36693923 0.67574784
0.28695133 0.63615992 0.62240919
0.32615538 0.24098318 0.57227451
0.59263600 0.34282292 0.43234842
0.25151438 0.51375417 0.72697012
0.56275659 0.65443615 0.37775390
0.34057801 0.11646188 0.65326088
0.20855098 0.23310006 0.47975749
0.65595340 0.26661260 0.32204489
0.68480748 0.35658065 0.54841348
0.10424989 0.49970231 0.74975473
0.32331070 0.55113500 0.85168806
0.42641944 0.71579869 0.38129990
0.63056363 0.69889119 0.25314361
0.63861500 0.69765079 0.49816222
0.26067188 0.63291464 0.52955066
position of ions in cartesian coordinates (Angst):
4.60055370 2.58280860 4.79156990
5.48610010 4.90293730 3.77320710
3.07686560 3.66939230 6.75747840
2.86951330 6.36159920 6.22409190
3.26155380 2.40983180 5.72274510
5.92636000 3.42822920 4.32348420
2.51514380 5.13754170 7.26970120
5.62756590 6.54436150 3.77753900
3.40578010 1.16461880 6.53260880
2.08550980 2.33100060 4.79757490
6.55953400 2.66612600 3.22044890
6.84807480 3.56580650 5.48413480
1.04249890 4.99702310 7.49754730
3.23310700 5.51135000 8.51688060
4.26419440 7.15798690 3.81299900
6.30563630 6.98891190 2.53143610
6.38615000 6.97650790 4.98162220
2.60671880 6.32914640 5.29550660
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664245E+03 (-0.1429030E+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 = 845.93244784
-Hartree energ DENC = -2640.46342235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00590259
eigenvalues EBANDS = -271.56085342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.42453444 eV
energy without entropy = 366.43043704 energy(sigma->0) = 366.42650197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3655280E+03 (-0.3534758E+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 = 845.93244784
-Hartree energ DENC = -2640.46342235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00390875
eigenvalues EBANDS = -637.09870472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.89649449 eV
energy without entropy = 0.89258573 energy(sigma->0) = 0.89519157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9682775E+02 (-0.9651827E+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 = 845.93244784
-Hartree energ DENC = -2640.46342235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01973825
eigenvalues EBANDS = -733.94228587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.93125717 eV
energy without entropy = -95.95099542 energy(sigma->0) = -95.93783658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4355798E+01 (-0.4346460E+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 = 845.93244784
-Hartree energ DENC = -2640.46342235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02510894
eigenvalues EBANDS = -738.30345410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28705470 eV
energy without entropy = -100.31216364 energy(sigma->0) = -100.29542435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8498663E-01 (-0.8495950E-01)
number of electron 50.0000096 magnetization
augmentation part 2.6820475 magnetization
Broyden mixing:
rms(total) = 0.22250E+01 rms(broyden)= 0.22239E+01
rms(prec ) = 0.27374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2640.46342235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02478093
eigenvalues EBANDS = -738.38811272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37204133 eV
energy without entropy = -100.39682226 energy(sigma->0) = -100.38030164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8680762E+01 (-0.3146743E+01)
number of electron 50.0000083 magnetization
augmentation part 2.1182639 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11704E+01
rms(prec ) = 0.13049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2744.00610784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58213060
PAW double counting = 3104.92554868 -3043.35245036
entropy T*S EENTRO = 0.02578811
eigenvalues EBANDS = -631.43378762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69127941 eV
energy without entropy = -91.71706751 energy(sigma->0) = -91.69987544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8323764E+00 (-0.1797167E+00)
number of electron 50.0000081 magnetization
augmentation part 2.0313838 magnetization
Broyden mixing:
rms(total) = 0.48370E+00 rms(broyden)= 0.48363E+00
rms(prec ) = 0.59123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
1.1337 1.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2770.07067293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66972867
PAW double counting = 4724.22627442 -4662.76784918
entropy T*S EENTRO = 0.02567908
eigenvalues EBANDS = -606.50966210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85890301 eV
energy without entropy = -90.88458209 energy(sigma->0) = -90.86746271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3881704E+00 (-0.5530088E-01)
number of electron 50.0000081 magnetization
augmentation part 2.0523724 magnetization
Broyden mixing:
rms(total) = 0.17113E+00 rms(broyden)= 0.17112E+00
rms(prec ) = 0.23280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.2036 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2785.28619496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92438997
PAW double counting = 5433.95997637 -5372.50815594
entropy T*S EENTRO = 0.02508308
eigenvalues EBANDS = -592.15343017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47073262 eV
energy without entropy = -90.49581570 energy(sigma->0) = -90.47909365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8961803E-01 (-0.1424255E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0566073 magnetization
Broyden mixing:
rms(total) = 0.44862E-01 rms(broyden)= 0.44839E-01
rms(prec ) = 0.88335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.3129 1.1199 1.1199 1.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2801.34530073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96050879
PAW double counting = 5744.92764228 -5683.53050023
entropy T*S EENTRO = 0.02500592
eigenvalues EBANDS = -576.98606965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38111460 eV
energy without entropy = -90.40612051 energy(sigma->0) = -90.38944990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6204465E-02 (-0.4287650E-02)
number of electron 50.0000081 magnetization
augmentation part 2.0462051 magnetization
Broyden mixing:
rms(total) = 0.32672E-01 rms(broyden)= 0.32655E-01
rms(prec ) = 0.58248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1180 2.1180 0.8899 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2809.18842644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29261950
PAW double counting = 5772.11051097 -5710.72685788
entropy T*S EENTRO = 0.02510667
eigenvalues EBANDS = -569.45546198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37491013 eV
energy without entropy = -90.40001680 energy(sigma->0) = -90.38327902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3040257E-02 (-0.5464445E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0479728 magnetization
Broyden mixing:
rms(total) = 0.14083E-01 rms(broyden)= 0.14079E-01
rms(prec ) = 0.36501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
2.6075 2.1581 1.0229 1.0229 1.1318 1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2810.53451334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27604086
PAW double counting = 5734.23933009 -5672.82789095
entropy T*S EENTRO = 0.02514837
eigenvalues EBANDS = -568.12366446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37795039 eV
energy without entropy = -90.40309876 energy(sigma->0) = -90.38633318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3668403E-02 (-0.6106647E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0510919 magnetization
Broyden mixing:
rms(total) = 0.11592E-01 rms(broyden)= 0.11585E-01
rms(prec ) = 0.23859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
2.6556 2.6556 0.9673 1.1447 1.1447 1.0536 1.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2813.40515463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35554292
PAW double counting = 5727.44199540 -5666.01598102
entropy T*S EENTRO = 0.02507019
eigenvalues EBANDS = -565.35069069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38161879 eV
energy without entropy = -90.40668899 energy(sigma->0) = -90.38997552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.4093019E-02 (-0.1120173E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0505309 magnetization
Broyden mixing:
rms(total) = 0.70976E-02 rms(broyden)= 0.70964E-02
rms(prec ) = 0.14435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
3.7164 2.4017 2.2978 0.9397 1.0796 1.0796 1.0400 1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2814.75438321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35895503
PAW double counting = 5709.63446189 -5648.20262552
entropy T*S EENTRO = 0.02505005
eigenvalues EBANDS = -564.01476908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38571181 eV
energy without entropy = -90.41076186 energy(sigma->0) = -90.39406183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3600361E-02 (-0.1270140E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0491306 magnetization
Broyden mixing:
rms(total) = 0.48692E-02 rms(broyden)= 0.48671E-02
rms(prec ) = 0.80994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7415
4.5263 2.5503 2.3331 1.1467 1.1467 1.0588 0.9104 1.0008 1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.25923633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39730071
PAW double counting = 5720.98058668 -5659.54902578
entropy T*S EENTRO = 0.02502356
eigenvalues EBANDS = -562.55156004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38931217 eV
energy without entropy = -90.41433573 energy(sigma->0) = -90.39765336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2182460E-02 (-0.2963249E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0491865 magnetization
Broyden mixing:
rms(total) = 0.22851E-02 rms(broyden)= 0.22844E-02
rms(prec ) = 0.43314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8768
5.6338 2.7171 2.3580 1.8475 1.0331 1.0331 1.1114 1.1114 0.9499 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.47447327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39134072
PAW double counting = 5716.51217729 -5655.08104604
entropy T*S EENTRO = 0.02500938
eigenvalues EBANDS = -562.33210175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39149463 eV
energy without entropy = -90.41650402 energy(sigma->0) = -90.39983109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1449255E-02 (-0.3568544E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0503065 magnetization
Broyden mixing:
rms(total) = 0.29787E-02 rms(broyden)= 0.29770E-02
rms(prec ) = 0.40851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8619
5.9519 2.8383 2.5548 1.6758 1.1556 1.1556 0.9130 1.0746 1.0746 1.0431
1.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.43190442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37992981
PAW double counting = 5714.34629585 -5652.91294989
entropy T*S EENTRO = 0.02500487
eigenvalues EBANDS = -562.36691913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39294389 eV
energy without entropy = -90.41794876 energy(sigma->0) = -90.40127884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4749491E-03 (-0.1340906E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0495359 magnetization
Broyden mixing:
rms(total) = 0.13409E-02 rms(broyden)= 0.13397E-02
rms(prec ) = 0.19239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
6.1297 2.8895 2.1908 1.9679 1.0593 1.0593 1.3137 1.3137 1.0887 1.0887
0.9363 0.7580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.54793980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38575773
PAW double counting = 5718.87261042 -5657.44090460
entropy T*S EENTRO = 0.02500827
eigenvalues EBANDS = -562.25554988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39341883 eV
energy without entropy = -90.41842710 energy(sigma->0) = -90.40175492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2614335E-03 (-0.6892865E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0496189 magnetization
Broyden mixing:
rms(total) = 0.13232E-02 rms(broyden)= 0.13225E-02
rms(prec ) = 0.17906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8781
6.8606 3.4215 2.5313 2.1190 1.3791 1.0932 1.0932 0.9571 0.9571 0.9996
0.9996 1.0019 1.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.47982418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38124451
PAW double counting = 5717.90980992 -5656.47743017
entropy T*S EENTRO = 0.02499431
eigenvalues EBANDS = -562.32007368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39368027 eV
energy without entropy = -90.41867457 energy(sigma->0) = -90.40201170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1380275E-03 (-0.1340601E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0496179 magnetization
Broyden mixing:
rms(total) = 0.74168E-03 rms(broyden)= 0.74160E-03
rms(prec ) = 0.10065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9086
7.0087 3.7744 2.5277 2.2571 1.7589 1.1509 1.1509 1.0480 1.0480 1.0982
1.0982 1.0155 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.48647689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38131210
PAW double counting = 5718.27150923 -5656.83925694
entropy T*S EENTRO = 0.02499219
eigenvalues EBANDS = -562.31349701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39381830 eV
energy without entropy = -90.41881049 energy(sigma->0) = -90.40214903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.9121718E-04 (-0.3660770E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0497800 magnetization
Broyden mixing:
rms(total) = 0.62586E-03 rms(broyden)= 0.62482E-03
rms(prec ) = 0.81810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
7.1629 4.0695 2.5457 2.5457 1.0875 1.0875 1.6335 1.5100 1.0383 1.0383
1.0828 1.0828 0.9377 0.9377 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.46664034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38024305
PAW double counting = 5717.60603157 -5656.17350634
entropy T*S EENTRO = 0.02498910
eigenvalues EBANDS = -562.33262559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39390951 eV
energy without entropy = -90.41889862 energy(sigma->0) = -90.40223921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3333514E-04 (-0.6424957E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0497490 magnetization
Broyden mixing:
rms(total) = 0.18961E-03 rms(broyden)= 0.18939E-03
rms(prec ) = 0.25882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.5374 4.3980 2.6287 2.6287 1.5926 1.5926 1.1538 1.1538 1.0478 1.0478
1.1047 1.1047 0.9932 0.9182 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.46772672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38047294
PAW double counting = 5717.75425717 -5656.32189523
entropy T*S EENTRO = 0.02499019
eigenvalues EBANDS = -562.33164023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39394285 eV
energy without entropy = -90.41893304 energy(sigma->0) = -90.40227291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1202827E-04 (-0.6778348E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0496880 magnetization
Broyden mixing:
rms(total) = 0.38239E-03 rms(broyden)= 0.38218E-03
rms(prec ) = 0.47425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8973
7.7028 4.7789 2.8414 2.4644 1.9009 1.0329 1.0329 1.3712 1.0393 1.0393
1.1678 1.1678 0.9408 0.9408 1.0425 0.9373 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.46888913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38054999
PAW double counting = 5717.70679880 -5656.27445311
entropy T*S EENTRO = 0.02499238
eigenvalues EBANDS = -562.33055284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39395488 eV
energy without entropy = -90.41894726 energy(sigma->0) = -90.40228567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5462397E-05 (-0.8942688E-07)
number of electron 50.0000081 magnetization
augmentation part 2.0496880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.93244784
-Hartree energ DENC = -2816.47149198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38076080
PAW double counting = 5717.72022500 -5656.28786958
entropy T*S EENTRO = 0.02499317
eigenvalues EBANDS = -562.32817677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39396034 eV
energy without entropy = -90.41895351 energy(sigma->0) = -90.40229140
--------------------------------------------------------------------------------------------------------
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 -79.6645 2 -79.6803 3 -79.6520 4 -79.6452 5 -93.1470
6 -93.0701 7 -92.9818 8 -92.7642 9 -39.6529 10 -39.6679
11 -39.5842 12 -39.5943 13 -39.4679 14 -39.5511 15 -39.7378
16 -39.7250 17 -39.6972 18 -44.0352
E-fermi : -5.7518 XC(G=0): -2.6681 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2003 2.00000
2 -24.0044 2.00000
3 -23.6449 2.00000
4 -23.3102 2.00000
5 -14.1329 2.00000
6 -13.4537 2.00000
7 -12.6486 2.00000
8 -11.6626 2.00000
9 -10.4853 2.00000
10 -9.7384 2.00000
11 -9.4479 2.00000
12 -9.1025 2.00000
13 -8.9571 2.00000
14 -8.7048 2.00000
15 -8.3710 2.00000
16 -8.1033 2.00000
17 -7.9019 2.00000
18 -7.6980 2.00000
19 -7.2256 2.00000
20 -6.8723 2.00000
21 -6.7324 2.00000
22 -6.4596 2.00001
23 -6.3624 2.00014
24 -6.0354 2.06216
25 -5.8947 1.92969
26 -0.1108 0.00000
27 0.1557 0.00000
28 0.5831 0.00000
29 0.6513 0.00000
30 0.7291 0.00000
31 1.0825 0.00000
32 1.4795 0.00000
33 1.5859 0.00000
34 1.6457 0.00000
35 1.6779 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -24.0048 2.00000
3 -23.6456 2.00000
4 -23.3105 2.00000
5 -14.1332 2.00000
6 -13.4539 2.00000
7 -12.6490 2.00000
8 -11.6632 2.00000
9 -10.4844 2.00000
10 -9.7384 2.00000
11 -9.4508 2.00000
12 -9.1019 2.00000
13 -8.9570 2.00000
14 -8.7055 2.00000
15 -8.3715 2.00000
16 -8.1036 2.00000
17 -7.9028 2.00000
18 -7.6982 2.00000
19 -7.2267 2.00000
20 -6.8735 2.00000
21 -6.7340 2.00000
22 -6.4613 2.00001
23 -6.3650 2.00013
24 -6.0278 2.06496
25 -5.9023 1.95397
26 0.0083 0.00000
27 0.2780 0.00000
28 0.5278 0.00000
29 0.6354 0.00000
30 0.7662 0.00000
31 0.9264 0.00000
32 1.1746 0.00000
33 1.4892 0.00000
34 1.6399 0.00000
35 1.7978 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -24.0048 2.00000
3 -23.6455 2.00000
4 -23.3106 2.00000
5 -14.1330 2.00000
6 -13.4539 2.00000
7 -12.6496 2.00000
8 -11.6628 2.00000
9 -10.4830 2.00000
10 -9.7419 2.00000
11 -9.4500 2.00000
12 -9.1027 2.00000
13 -8.9553 2.00000
14 -8.7019 2.00000
15 -8.3720 2.00000
16 -8.1100 2.00000
17 -7.9044 2.00000
18 -7.7002 2.00000
19 -7.2269 2.00000
20 -6.8692 2.00000
21 -6.7325 2.00000
22 -6.4603 2.00001
23 -6.3614 2.00014
24 -6.0358 2.06204
25 -5.8915 1.91874
26 -0.0904 0.00000
27 0.2565 0.00000
28 0.5203 0.00000
29 0.6274 0.00000
30 0.8842 0.00000
31 1.0025 0.00000
32 1.1525 0.00000
33 1.5585 0.00000
34 1.5779 0.00000
35 1.7901 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2009 2.00000
2 -24.0049 2.00000
3 -23.6455 2.00000
4 -23.3106 2.00000
5 -14.1332 2.00000
6 -13.4538 2.00000
7 -12.6491 2.00000
8 -11.6631 2.00000
9 -10.4855 2.00000
10 -9.7387 2.00000
11 -9.4485 2.00000
12 -9.1042 2.00000
13 -8.9567 2.00000
14 -8.7053 2.00000
15 -8.3697 2.00000
16 -8.1051 2.00000
17 -7.9021 2.00000
18 -7.6997 2.00000
19 -7.2270 2.00000
20 -6.8720 2.00000
21 -6.7334 2.00000
22 -6.4600 2.00001
23 -6.3635 2.00013
24 -6.0361 2.06190
25 -5.8955 1.93243
26 -0.0979 0.00000
27 0.2072 0.00000
28 0.5199 0.00000
29 0.6412 0.00000
30 0.8759 0.00000
31 1.1434 0.00000
32 1.3083 0.00000
33 1.4250 0.00000
34 1.5782 0.00000
35 1.6856 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2008 2.00000
2 -24.0048 2.00000
3 -23.6455 2.00000
4 -23.3106 2.00000
5 -14.1329 2.00000
6 -13.4539 2.00000
7 -12.6496 2.00000
8 -11.6630 2.00000
9 -10.4817 2.00000
10 -9.7415 2.00000
11 -9.4525 2.00000
12 -9.1017 2.00000
13 -8.9545 2.00000
14 -8.7022 2.00000
15 -8.3721 2.00000
16 -8.1097 2.00000
17 -7.9046 2.00000
18 -7.6996 2.00000
19 -7.2268 2.00000
20 -6.8694 2.00000
21 -6.7333 2.00000
22 -6.4613 2.00001
23 -6.3636 2.00013
24 -6.0273 2.06511
25 -5.8983 1.94153
26 0.0339 0.00000
27 0.3297 0.00000
28 0.5121 0.00000
29 0.6785 0.00000
30 0.7933 0.00000
31 1.0601 0.00000
32 1.1452 0.00000
33 1.2420 0.00000
34 1.4454 0.00000
35 1.6599 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2009 2.00000
2 -24.0047 2.00000
3 -23.6455 2.00000
4 -23.3105 2.00000
5 -14.1330 2.00000
6 -13.4537 2.00000
7 -12.6498 2.00000
8 -11.6628 2.00000
9 -10.4827 2.00000
10 -9.7418 2.00000
11 -9.4500 2.00000
12 -9.1039 2.00000
13 -8.9542 2.00000
14 -8.7019 2.00000
15 -8.3703 2.00000
16 -8.1111 2.00000
17 -7.9039 2.00000
18 -7.7014 2.00000
19 -7.2272 2.00000
20 -6.8683 2.00000
21 -6.7324 2.00000
22 -6.4602 2.00001
23 -6.3620 2.00014
24 -6.0358 2.06204
25 -5.8916 1.91926
26 -0.0940 0.00000
27 0.2643 0.00000
28 0.6396 0.00000
29 0.6570 0.00000
30 0.8768 0.00000
31 0.9508 0.00000
32 1.2634 0.00000
33 1.4595 0.00000
34 1.4963 0.00000
35 1.6705 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2008 2.00000
2 -24.0047 2.00000
3 -23.6455 2.00000
4 -23.3107 2.00000
5 -14.1333 2.00000
6 -13.4538 2.00000
7 -12.6491 2.00000
8 -11.6631 2.00000
9 -10.4842 2.00000
10 -9.7384 2.00000
11 -9.4508 2.00000
12 -9.1030 2.00000
13 -8.9560 2.00000
14 -8.7058 2.00000
15 -8.3699 2.00000
16 -8.1049 2.00000
17 -7.9025 2.00000
18 -7.6991 2.00000
19 -7.2273 2.00000
20 -6.8724 2.00000
21 -6.7340 2.00000
22 -6.4609 2.00001
23 -6.3655 2.00013
24 -6.0274 2.06507
25 -5.9024 1.95409
26 -0.0014 0.00000
27 0.2791 0.00000
28 0.6133 0.00000
29 0.6700 0.00000
30 0.8124 0.00000
31 1.0692 0.00000
32 1.2039 0.00000
33 1.2877 0.00000
34 1.4654 0.00000
35 1.6822 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2004 2.00000
2 -24.0044 2.00000
3 -23.6451 2.00000
4 -23.3102 2.00000
5 -14.1329 2.00000
6 -13.4536 2.00000
7 -12.6495 2.00000
8 -11.6625 2.00000
9 -10.4813 2.00000
10 -9.7412 2.00000
11 -9.4521 2.00000
12 -9.1024 2.00000
13 -8.9533 2.00000
14 -8.7020 2.00000
15 -8.3700 2.00000
16 -8.1105 2.00000
17 -7.9039 2.00000
18 -7.7002 2.00000
19 -7.2266 2.00000
20 -6.8682 2.00000
21 -6.7325 2.00000
22 -6.4605 2.00001
23 -6.3637 2.00013
24 -6.0264 2.06541
25 -5.8980 1.94049
26 0.0212 0.00000
27 0.3048 0.00000
28 0.5618 0.00000
29 0.7563 0.00000
30 0.8814 0.00000
31 1.1068 0.00000
32 1.1616 0.00000
33 1.2970 0.00000
34 1.4368 0.00000
35 1.6258 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 -16.759 -0.033 -0.023 0.001 0.041 0.029 -0.001
-16.759 20.563 0.041 0.029 -0.001 -0.052 -0.037 0.001
-0.033 0.041 -10.242 0.019 -0.045 12.650 -0.026 0.061
-0.023 0.029 0.019 -10.250 0.064 -0.026 12.661 -0.085
0.001 -0.001 -0.045 0.064 -10.336 0.061 -0.085 12.776
0.041 -0.052 12.650 -0.026 0.061 -15.544 0.035 -0.082
0.029 -0.037 -0.026 12.661 -0.085 0.035 -15.558 0.115
-0.001 0.001 0.061 -0.085 12.776 -0.082 0.115 -15.712
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.113 0.077 -0.003 0.045 0.031 -0.001
0.578 0.140 0.105 0.073 -0.003 0.020 0.014 -0.001
0.113 0.105 2.270 -0.036 0.094 0.280 -0.026 0.063
0.077 0.073 -0.036 2.300 -0.129 -0.025 0.293 -0.088
-0.003 -0.003 0.094 -0.129 2.460 0.063 -0.088 0.408
0.045 0.020 0.280 -0.025 0.063 0.039 -0.007 0.018
0.031 0.014 -0.026 0.293 -0.088 -0.007 0.043 -0.025
-0.001 -0.001 0.063 -0.088 0.408 0.018 -0.025 0.076
------------------------ 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 -22.64899 940.13894 -71.55962 5.95185 -74.34375 -591.73028
Hartree 753.06554 1384.46240 678.94098 -7.55783 -40.09111 -438.71784
E(xc) -204.37869 -203.53372 -204.13926 0.04441 -0.04699 -0.25115
Local -1323.00308 -2883.73572 -1180.86768 3.59426 111.67228 1024.16805
n-local 15.73785 15.41763 16.96951 0.13477 -0.69770 0.16015
augment 8.17002 7.04013 6.79903 -0.10425 0.16379 0.03946
Kinetic 762.19339 729.24972 743.33544 -1.81019 3.17227 6.39041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3309044 -3.4275510 -2.9885451 0.2530295 -0.1712037 0.0587991
in kB -5.3366995 -5.4915445 -4.7881792 0.4053982 -0.2742986 0.0942066
external PRESSURE = -5.2054744 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
-----------------------------------------------------------------------------------------------
-.278E+02 0.161E+03 0.658E+02 0.281E+02 -.174E+03 -.751E+02 -.360E+00 0.133E+02 0.936E+01 -.199E-03 -.262E-03 -.847E-04
-.365E+02 -.459E+02 0.122E+03 0.250E+02 0.427E+02 -.133E+03 0.114E+02 0.323E+01 0.112E+02 -.542E-03 -.290E-03 -.458E-03
0.407E+02 0.635E+02 -.134E+03 -.335E+02 -.668E+02 0.145E+03 -.719E+01 0.341E+01 -.111E+02 -.236E-03 -.243E-03 0.158E-03
0.294E+02 -.184E+03 -.205E+02 -.105E+02 0.210E+03 0.394E+02 -.188E+02 -.260E+02 -.188E+02 -.757E-03 -.611E-03 -.537E-03
0.968E+02 0.143E+03 -.418E+01 -.990E+02 -.146E+03 0.398E+01 0.220E+01 0.271E+01 0.214E+00 -.445E-03 0.204E-03 0.531E-03
-.156E+03 0.677E+02 0.250E+02 0.160E+03 -.689E+02 -.247E+02 -.391E+01 0.105E+01 -.245E+00 -.900E-04 0.889E-03 -.497E-03
0.882E+02 -.364E+02 -.140E+03 -.899E+02 0.380E+02 0.143E+03 0.176E+01 -.188E+01 -.245E+01 -.158E-03 -.117E-02 0.273E-03
-.429E+02 -.143E+03 0.398E+02 0.436E+02 0.146E+03 -.395E+02 -.849E+00 -.344E+01 -.244E+00 -.214E-03 -.932E-03 -.125E-03
0.381E+01 0.434E+02 -.251E+02 -.350E+01 -.459E+02 0.267E+02 -.307E+00 0.264E+01 -.172E+01 -.903E-04 -.487E-04 0.201E-04
0.428E+02 0.175E+02 0.270E+02 -.451E+02 -.176E+02 -.288E+02 0.242E+01 0.179E+00 0.192E+01 -.660E-04 -.316E-04 0.271E-04
-.307E+02 0.275E+02 0.351E+02 0.321E+02 -.292E+02 -.375E+02 -.137E+01 0.166E+01 0.239E+01 0.413E-04 -.494E-04 -.360E-04
-.422E+02 0.434E+01 -.300E+02 0.442E+02 -.401E+01 0.325E+02 -.195E+01 -.269E+00 -.246E+01 0.561E-04 -.185E-05 -.115E-04
0.472E+02 -.123E+01 -.192E+02 -.502E+02 0.965E+00 0.197E+02 0.305E+01 0.289E+00 -.495E+00 -.436E-04 -.641E-04 0.134E-04
-.112E+02 -.144E+02 -.467E+02 0.127E+02 0.152E+02 0.494E+02 -.155E+01 -.818E+00 -.268E+01 -.185E-04 -.312E-04 0.774E-04
0.231E+02 -.305E+02 0.144E+02 -.258E+02 0.318E+02 -.143E+02 0.275E+01 -.130E+01 -.773E-01 -.512E-04 0.472E-04 -.212E-04
-.210E+02 -.221E+02 0.341E+02 0.225E+02 0.231E+02 -.368E+02 -.142E+01 -.945E+00 0.264E+01 0.282E-05 0.339E-04 -.397E-04
-.279E+02 -.255E+02 -.237E+02 0.295E+02 0.265E+02 0.263E+02 -.157E+01 -.910E+00 -.256E+01 -.169E-04 0.197E-04 -.686E-05
0.380E+02 -.179E+02 0.879E+02 -.403E+02 0.179E+02 -.963E+02 0.216E+01 0.427E-01 0.816E+01 -.219E-03 -.530E-04 -.651E-03
-----------------------------------------------------------------------------------------------
0.135E+02 0.700E+01 0.688E+01 -.426E-13 0.426E-13 -.142E-13 -.135E+02 -.700E+01 -.688E+01 -.305E-02 -.259E-02 -.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60055 2.58281 4.79157 -0.056844 -0.006655 0.041220
5.48610 4.90294 3.77321 -0.036078 0.071603 -0.088100
3.07687 3.66939 6.75748 -0.029940 0.118609 -0.024883
2.86951 6.36160 6.22409 0.145950 0.026847 0.168839
3.26155 2.40983 5.72275 -0.023295 0.034689 0.015047
5.92636 3.42823 4.32348 -0.026804 -0.157502 0.058948
2.51514 5.13754 7.26970 -0.034658 -0.237911 0.072402
5.62757 6.54436 3.77754 -0.142753 -0.003434 0.094161
3.40578 1.16462 6.53261 -0.002252 0.087671 -0.057562
2.08551 2.33100 4.79757 0.067333 0.017728 0.093565
6.55953 2.66613 3.22045 0.003120 -0.001896 -0.056392
6.84807 3.56581 5.48413 0.024845 0.066928 0.037539
1.04250 4.99702 7.49755 0.088039 0.025301 -0.075441
3.23311 5.51135 8.51688 -0.032232 -0.046022 -0.048943
4.26419 7.15799 3.81300 0.025918 -0.055884 -0.035611
6.30564 6.98891 2.53144 0.079691 0.008965 -0.050207
6.38615 6.97651 4.98162 0.076787 0.070784 0.026117
2.60672 6.32915 5.29551 -0.126828 -0.019820 -0.170699
-----------------------------------------------------------------------------------
total drift: 0.014901 -0.000819 -0.005126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3939603389 eV
energy without entropy= -90.4189535074 energy(sigma->0) = -90.40229140
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.232 2.980 0.005 4.217
3 1.233 2.975 0.004 4.213
4 1.244 2.953 0.010 4.207
5 0.669 0.951 0.308 1.928
6 0.670 0.961 0.312 1.943
7 0.673 0.953 0.299 1.925
8 0.687 0.978 0.205 1.870
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.276
User time (sec): 157.368
System time (sec): 0.908
Elapsed time (sec): 158.446
Maximum memory used (kb): 894432.
Average memory used (kb): N/A
Minor page faults: 150942
Major page faults: 0
Voluntary context switches: 2767