./iterations/neb0_image06_iter92_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 00:46:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.223 0.491- 5 1.64 6 1.65
2 0.547 0.471 0.408- 6 1.62 8 1.63
3 0.325 0.353 0.680- 7 1.64 5 1.65
4 0.363 0.584 0.545- 7 1.65 8 1.70
5 0.331 0.223 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.595 0.321 0.445- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.295 0.515 0.678- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.498 0.621 0.448- 17 1.49 16 1.52 2 1.63 4 1.70
9 0.327 0.100 0.662- 5 1.49
10 0.215 0.231 0.484- 5 1.49
11 0.654 0.269 0.320- 6 1.48
12 0.690 0.329 0.559- 6 1.49
13 0.148 0.541 0.670- 7 1.50
14 0.354 0.571 0.802- 7 1.49
15 0.367 0.795 0.435-
16 0.505 0.679 0.307- 8 1.52
17 0.596 0.695 0.532- 8 1.49
18 0.330 0.751 0.488-
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)
0.469976230 0.223158050 0.490621930
0.546734330 0.471144960 0.408290520
0.325323720 0.353360920 0.680025690
0.363200300 0.583922050 0.544705100
0.331131050 0.223184030 0.578026180
0.594912890 0.321325380 0.444955700
0.294876230 0.514965160 0.677664130
0.497826890 0.621399150 0.447514290
0.327024680 0.100312300 0.662256820
0.215059390 0.230751850 0.484136230
0.654189600 0.268966270 0.319844110
0.690346640 0.328911850 0.558753650
0.147755880 0.540526700 0.670163550
0.354322700 0.571455780 0.802020030
0.366797120 0.794900780 0.434912320
0.505016810 0.678731300 0.306816210
0.595840120 0.694908480 0.532180830
0.329751520 0.750592970 0.488170700
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)
0.46997623 0.22315805 0.49062193
0.54673433 0.47114496 0.40829052
0.32532372 0.35336092 0.68002569
0.36320030 0.58392205 0.54470510
0.33113105 0.22318403 0.57802618
0.59491289 0.32132538 0.44495570
0.29487623 0.51496516 0.67766413
0.49782689 0.62139915 0.44751429
0.32702468 0.10031230 0.66225682
0.21505939 0.23075185 0.48413623
0.65418960 0.26896627 0.31984411
0.69034664 0.32891185 0.55875365
0.14775588 0.54052670 0.67016355
0.35432270 0.57145578 0.80202003
0.36679712 0.79490078 0.43491232
0.50501681 0.67873130 0.30681621
0.59584012 0.69490848 0.53218083
0.32975152 0.75059297 0.48817070
position of ions in cartesian coordinates (Angst):
4.69976230 2.23158050 4.90621930
5.46734330 4.71144960 4.08290520
3.25323720 3.53360920 6.80025690
3.63200300 5.83922050 5.44705100
3.31131050 2.23184030 5.78026180
5.94912890 3.21325380 4.44955700
2.94876230 5.14965160 6.77664130
4.97826890 6.21399150 4.47514290
3.27024680 1.00312300 6.62256820
2.15059390 2.30751850 4.84136230
6.54189600 2.68966270 3.19844110
6.90346640 3.28911850 5.58753650
1.47755880 5.40526700 6.70163550
3.54322700 5.71455780 8.02020030
3.66797120 7.94900780 4.34912320
5.05016810 6.78731300 3.06816210
5.95840120 6.94908480 5.32180830
3.29751520 7.50592970 4.88170700
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1345
Maximum index for augmentation-charges 4072 (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) : 0.3752121E+03 (-0.1430746E+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 = 1142.13926241
-Hartree energ DENC = -2932.71919849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55388654
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00415518
eigenvalues EBANDS = -267.48250867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.21210461 eV
energy without entropy = 375.21625978 energy(sigma->0) = 375.21348966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3716140E+03 (-0.3594841E+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 = 1142.13926241
-Hartree energ DENC = -2932.71919849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55388654
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00727101
eigenvalues EBANDS = -639.10789341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.59814605 eV
energy without entropy = 3.59087504 energy(sigma->0) = 3.59572238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9919203E+02 (-0.9886824E+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 = 1142.13926241
-Hartree energ DENC = -2932.71919849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55388654
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01600751
eigenvalues EBANDS = -738.30865850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59388255 eV
energy without entropy = -95.60989005 energy(sigma->0) = -95.59921838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4572432E+01 (-0.4561561E+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 = 1142.13926241
-Hartree energ DENC = -2932.71919849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55388654
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01948889
eigenvalues EBANDS = -742.88457192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16631458 eV
energy without entropy = -100.18580347 energy(sigma->0) = -100.17281087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9409997E-01 (-0.9405815E-01)
number of electron 50.0000007 magnetization
augmentation part 2.7022444 magnetization
Broyden mixing:
rms(total) = 0.22597E+01 rms(broyden)= 0.22588E+01
rms(prec ) = 0.27628E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -2932.71919849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55388654
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01913067
eigenvalues EBANDS = -742.97831366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26041454 eV
energy without entropy = -100.27954521 energy(sigma->0) = -100.26679143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8619567E+01 (-0.3095655E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1353194 magnetization
Broyden mixing:
rms(total) = 0.11784E+01 rms(broyden)= 0.11780E+01
rms(prec ) = 0.13091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
1.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3035.36609292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26726095
PAW double counting = 3142.70325062 -3081.08494045
entropy T*S EENTRO = 0.02563520
eigenvalues EBANDS = -636.96037412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64084712 eV
energy without entropy = -91.66648232 energy(sigma->0) = -91.64939219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8216031E+00 (-0.1731057E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0445593 magnetization
Broyden mixing:
rms(total) = 0.48045E+00 rms(broyden)= 0.48038E+00
rms(prec ) = 0.58541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
1.1243 1.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3062.36922800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37933558
PAW double counting = 4832.81336042 -4771.31641315
entropy T*S EENTRO = 0.02600264
eigenvalues EBANDS = -611.12671508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81924399 eV
energy without entropy = -90.84524663 energy(sigma->0) = -90.82791154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3783825E+00 (-0.5176921E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0646780 magnetization
Broyden mixing:
rms(total) = 0.16841E+00 rms(broyden)= 0.16840E+00
rms(prec ) = 0.23026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1924 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3078.07213862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61180825
PAW double counting = 5564.52779721 -5503.03043663
entropy T*S EENTRO = 0.02312659
eigenvalues EBANDS = -596.27543189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44086149 eV
energy without entropy = -90.46398809 energy(sigma->0) = -90.44857036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9271066E-01 (-0.1342538E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0666277 magnetization
Broyden mixing:
rms(total) = 0.42139E-01 rms(broyden)= 0.42118E-01
rms(prec ) = 0.86824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.3955 1.0918 1.0918 1.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3094.68039205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62999556
PAW double counting = 5871.98787068 -5810.54260044
entropy T*S EENTRO = 0.02118158
eigenvalues EBANDS = -580.53861977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34815084 eV
energy without entropy = -90.36933242 energy(sigma->0) = -90.35521137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9472428E-02 (-0.4102934E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0573189 magnetization
Broyden mixing:
rms(total) = 0.29905E-01 rms(broyden)= 0.29894E-01
rms(prec ) = 0.54724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6221
2.4319 2.4319 0.9497 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3103.97433033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99184373
PAW double counting = 5883.06246916 -5821.62824788
entropy T*S EENTRO = 0.02091039
eigenvalues EBANDS = -571.58573709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33867841 eV
energy without entropy = -90.35958880 energy(sigma->0) = -90.34564854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4526745E-02 (-0.1256889E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0644377 magnetization
Broyden mixing:
rms(total) = 0.16438E-01 rms(broyden)= 0.16428E-01
rms(prec ) = 0.31939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
2.6170 2.2600 0.9874 1.1601 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3106.06468007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93540440
PAW double counting = 5800.20393761 -5738.72478597
entropy T*S EENTRO = 0.02169405
eigenvalues EBANDS = -569.48918879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34320515 eV
energy without entropy = -90.36489920 energy(sigma->0) = -90.35043650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1641089E-02 (-0.2261978E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0631061 magnetization
Broyden mixing:
rms(total) = 0.11672E-01 rms(broyden)= 0.11671E-01
rms(prec ) = 0.23058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6847
3.1299 2.7027 1.3479 1.3479 0.9649 1.1497 1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3108.26031128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01702788
PAW double counting = 5819.45823316 -5757.98168728
entropy T*S EENTRO = 0.02132485
eigenvalues EBANDS = -567.37384717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34484624 eV
energy without entropy = -90.36617109 energy(sigma->0) = -90.35195453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.4676917E-02 (-0.3117846E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0617447 magnetization
Broyden mixing:
rms(total) = 0.76823E-02 rms(broyden)= 0.76770E-02
rms(prec ) = 0.12925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
3.4962 2.5183 1.9932 0.9145 1.0983 1.0983 1.0582 1.0582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3110.27871928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03375281
PAW double counting = 5815.01233301 -5753.52761485
entropy T*S EENTRO = 0.02046479
eigenvalues EBANDS = -565.38415326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34952316 eV
energy without entropy = -90.36998796 energy(sigma->0) = -90.35634476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1634335E-02 (-0.4466211E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0614836 magnetization
Broyden mixing:
rms(total) = 0.53556E-02 rms(broyden)= 0.53552E-02
rms(prec ) = 0.91578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
4.1978 2.4477 2.4477 1.1592 1.1592 0.9697 0.9246 1.1189 1.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3110.96618938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05458531
PAW double counting = 5823.35217708 -5761.86806464
entropy T*S EENTRO = 0.02066679
eigenvalues EBANDS = -564.71874626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35115750 eV
energy without entropy = -90.37182428 energy(sigma->0) = -90.35804643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2953519E-02 (-0.8985750E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0607332 magnetization
Broyden mixing:
rms(total) = 0.37020E-02 rms(broyden)= 0.36980E-02
rms(prec ) = 0.57624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
5.3590 2.6996 2.2693 1.5729 0.9748 0.9748 1.0865 1.0865 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3111.53718587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06364036
PAW double counting = 5825.72235278 -5764.24125661
entropy T*S EENTRO = 0.02103567
eigenvalues EBANDS = -564.15711094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35411101 eV
energy without entropy = -90.37514668 energy(sigma->0) = -90.36112290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1539966E-02 (-0.2055890E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0613366 magnetization
Broyden mixing:
rms(total) = 0.26968E-02 rms(broyden)= 0.26963E-02
rms(prec ) = 0.39606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8071
5.8983 2.7319 2.4048 1.6544 1.0572 1.0572 0.8957 1.0301 1.0301 1.0590
1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3111.52658165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05260734
PAW double counting = 5821.08759898 -5759.60579868
entropy T*S EENTRO = 0.02092655
eigenvalues EBANDS = -564.15881712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35565098 eV
energy without entropy = -90.37657753 energy(sigma->0) = -90.36262650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5718319E-03 (-0.1214422E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0612761 magnetization
Broyden mixing:
rms(total) = 0.14464E-02 rms(broyden)= 0.14448E-02
rms(prec ) = 0.23567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8473
6.2923 2.8254 2.0399 2.0399 1.3037 1.3037 0.9556 0.9556 1.1434 1.1434
1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3111.56619721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05297616
PAW double counting = 5822.43913097 -5760.95772259
entropy T*S EENTRO = 0.02070520
eigenvalues EBANDS = -564.11952895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35622281 eV
energy without entropy = -90.37692802 energy(sigma->0) = -90.36312455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.7568092E-03 (-0.1534397E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0614441 magnetization
Broyden mixing:
rms(total) = 0.15042E-02 rms(broyden)= 0.15031E-02
rms(prec ) = 0.20555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
7.2546 3.5451 2.6231 2.0905 1.0777 1.0777 1.2905 1.1235 1.1235 0.9452
0.9452 0.9818 0.9818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3111.45805313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04619597
PAW double counting = 5820.64712594 -5759.16497055
entropy T*S EENTRO = 0.02061136
eigenvalues EBANDS = -564.22230282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35697962 eV
energy without entropy = -90.37759098 energy(sigma->0) = -90.36385007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1403646E-03 (-0.2038731E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0614751 magnetization
Broyden mixing:
rms(total) = 0.11162E-02 rms(broyden)= 0.11162E-02
rms(prec ) = 0.14515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
7.3840 3.7320 2.6393 2.1189 1.5761 1.1138 1.1138 0.9525 0.9525 0.9318
1.1102 1.1102 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3111.49150399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04736050
PAW double counting = 5821.56254692 -5760.08079608
entropy T*S EENTRO = 0.02060343
eigenvalues EBANDS = -564.18974437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35711999 eV
energy without entropy = -90.37772342 energy(sigma->0) = -90.36398780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8310899E-04 (-0.4247065E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0613992 magnetization
Broyden mixing:
rms(total) = 0.59174E-03 rms(broyden)= 0.59036E-03
rms(prec ) = 0.78888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
7.5224 4.0777 2.6088 2.3293 1.7034 1.1126 1.1126 1.0739 1.0739 0.9273
0.9273 1.0823 1.0823 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3111.48614509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04730144
PAW double counting = 5821.86687947 -5760.38521606
entropy T*S EENTRO = 0.02056915
eigenvalues EBANDS = -564.19500560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35720310 eV
energy without entropy = -90.37777225 energy(sigma->0) = -90.36405948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.5884425E-04 (-0.6800676E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0613881 magnetization
Broyden mixing:
rms(total) = 0.45876E-03 rms(broyden)= 0.45871E-03
rms(prec ) = 0.59648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
7.7732 4.2899 2.5609 2.4617 1.8482 1.7315 1.1236 1.1236 1.1215 1.1215
1.0745 0.9776 0.9776 0.9540 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3111.46774958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04651643
PAW double counting = 5821.59191781 -5760.11011770
entropy T*S EENTRO = 0.02054198
eigenvalues EBANDS = -564.21278448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35726194 eV
energy without entropy = -90.37780392 energy(sigma->0) = -90.36410927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3138664E-04 (-0.4224880E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0613791 magnetization
Broyden mixing:
rms(total) = 0.27053E-03 rms(broyden)= 0.27048E-03
rms(prec ) = 0.35806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
7.8645 4.7582 2.8181 2.5881 2.0213 0.9514 0.9514 1.1091 1.1091 1.5732
1.1219 1.1219 1.1706 1.1706 0.9943 0.9448 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3111.47196797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04689836
PAW double counting = 5821.66560525 -5760.18386434
entropy T*S EENTRO = 0.02054417
eigenvalues EBANDS = -564.20892241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35729333 eV
energy without entropy = -90.37783750 energy(sigma->0) = -90.36414138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.8036837E-05 (-0.3509499E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0613791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.13926241
-Hartree energ DENC = -3111.47028412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04689224
PAW double counting = 5821.56214189 -5760.08040721
entropy T*S EENTRO = 0.02054556
eigenvalues EBANDS = -564.21060333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35730136 eV
energy without entropy = -90.37784692 energy(sigma->0) = -90.36414988
--------------------------------------------------------------------------------------------------------
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 -79.6461 2 -79.5854 3 -79.5888 4 -79.5839 5 -93.0946
6 -93.0056 7 -93.0955 8 -93.4104 9 -39.6515 10 -39.5735
11 -39.6233 12 -39.6057 13 -39.6000 14 -39.6072 15 -40.6817
16 -39.6848 17 -39.7966 18 -41.1129
E-fermi : -5.6564 XC(G=0): -2.5694 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2664 2.00000
2 -23.7473 2.00000
3 -23.6597 2.00000
4 -23.1127 2.00000
5 -14.3250 2.00000
6 -13.0910 2.00000
7 -12.9798 2.00000
8 -11.2458 2.00000
9 -10.7143 2.00000
10 -9.9584 2.00000
11 -9.5437 2.00000
12 -9.2156 2.00000
13 -9.1252 2.00000
14 -8.8865 2.00000
15 -8.4698 2.00000
16 -8.3868 2.00000
17 -8.0329 2.00000
18 -7.4833 2.00000
19 -7.4486 2.00000
20 -7.0344 2.00000
21 -6.9346 2.00000
22 -6.4590 2.00000
23 -6.1495 2.00270
24 -6.0054 2.03328
25 -5.8117 1.96758
26 -0.0242 0.00000
27 0.2632 0.00000
28 0.4762 0.00000
29 0.6443 0.00000
30 0.8060 0.00000
31 1.3145 0.00000
32 1.4000 0.00000
33 1.4850 0.00000
34 1.5649 0.00000
35 1.6952 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2667 2.00000
2 -23.7479 2.00000
3 -23.6602 2.00000
4 -23.1133 2.00000
5 -14.3252 2.00000
6 -13.0914 2.00000
7 -12.9801 2.00000
8 -11.2463 2.00000
9 -10.7145 2.00000
10 -9.9579 2.00000
11 -9.5448 2.00000
12 -9.2164 2.00000
13 -9.1261 2.00000
14 -8.8863 2.00000
15 -8.4708 2.00000
16 -8.3869 2.00000
17 -8.0333 2.00000
18 -7.4842 2.00000
19 -7.4496 2.00000
20 -7.0353 2.00000
21 -6.9356 2.00000
22 -6.4598 2.00000
23 -6.1501 2.00266
24 -6.0046 2.03362
25 -5.8160 1.97897
26 0.1304 0.00000
27 0.2785 0.00000
28 0.4439 0.00000
29 0.6650 0.00000
30 0.8013 0.00000
31 0.9908 0.00000
32 1.3575 0.00000
33 1.4219 0.00000
34 1.5511 0.00000
35 1.7432 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2667 2.00000
2 -23.7479 2.00000
3 -23.6603 2.00000
4 -23.1132 2.00000
5 -14.3237 2.00000
6 -13.0960 2.00000
7 -12.9800 2.00000
8 -11.2370 2.00000
9 -10.7100 2.00000
10 -9.9711 2.00000
11 -9.5510 2.00000
12 -9.2273 2.00000
13 -9.1238 2.00000
14 -8.8869 2.00000
15 -8.4703 2.00000
16 -8.3555 2.00000
17 -8.0462 2.00000
18 -7.4728 2.00000
19 -7.4474 2.00000
20 -7.0392 2.00000
21 -6.9318 2.00000
22 -6.4659 2.00000
23 -6.1632 2.00199
24 -6.0134 2.03003
25 -5.8055 1.94952
26 0.0760 0.00000
27 0.3330 0.00000
28 0.5165 0.00000
29 0.5696 0.00000
30 0.9477 0.00000
31 1.2354 0.00000
32 1.2763 0.00000
33 1.4059 0.00000
34 1.6286 0.00000
35 1.6633 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2667 2.00000
2 -23.7479 2.00000
3 -23.6602 2.00000
4 -23.1132 2.00000
5 -14.3252 2.00000
6 -13.0913 2.00000
7 -12.9800 2.00000
8 -11.2462 2.00000
9 -10.7147 2.00000
10 -9.9587 2.00000
11 -9.5441 2.00000
12 -9.2160 2.00000
13 -9.1267 2.00000
14 -8.8867 2.00000
15 -8.4690 2.00000
16 -8.3872 2.00000
17 -8.0341 2.00000
18 -7.4841 2.00000
19 -7.4496 2.00000
20 -7.0356 2.00000
21 -6.9333 2.00000
22 -6.4599 2.00000
23 -6.1520 2.00255
24 -6.0059 2.03307
25 -5.8136 1.97282
26 0.1187 0.00000
27 0.2581 0.00000
28 0.5188 0.00000
29 0.6123 0.00000
30 0.8190 0.00000
31 0.8578 0.00000
32 1.3569 0.00000
33 1.5328 0.00000
34 1.6845 0.00000
35 1.7173 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2666 2.00000
2 -23.7480 2.00000
3 -23.6602 2.00000
4 -23.1132 2.00000
5 -14.3237 2.00000
6 -13.0961 2.00000
7 -12.9800 2.00000
8 -11.2370 2.00000
9 -10.7095 2.00000
10 -9.9703 2.00000
11 -9.5516 2.00000
12 -9.2276 2.00000
13 -9.1242 2.00000
14 -8.8863 2.00000
15 -8.4706 2.00000
16 -8.3551 2.00000
17 -8.0462 2.00000
18 -7.4728 2.00000
19 -7.4478 2.00000
20 -7.0393 2.00000
21 -6.9322 2.00000
22 -6.4654 2.00000
23 -6.1633 2.00198
24 -6.0116 2.03077
25 -5.8090 1.95999
26 0.2394 0.00000
27 0.3358 0.00000
28 0.5763 0.00000
29 0.6149 0.00000
30 0.8731 0.00000
31 0.9404 0.00000
32 1.3203 0.00000
33 1.4104 0.00000
34 1.4740 0.00000
35 1.6217 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2666 2.00000
2 -23.7480 2.00000
3 -23.6602 2.00000
4 -23.1131 2.00000
5 -14.3237 2.00000
6 -13.0960 2.00000
7 -12.9798 2.00000
8 -11.2371 2.00000
9 -10.7097 2.00000
10 -9.9712 2.00000
11 -9.5509 2.00000
12 -9.2272 2.00000
13 -9.1249 2.00000
14 -8.8867 2.00000
15 -8.4691 2.00000
16 -8.3555 2.00000
17 -8.0469 2.00000
18 -7.4728 2.00000
19 -7.4474 2.00000
20 -7.0393 2.00000
21 -6.9297 2.00000
22 -6.4658 2.00000
23 -6.1646 2.00193
24 -6.0131 2.03014
25 -5.8067 1.95310
26 0.1968 0.00000
27 0.3681 0.00000
28 0.4703 0.00000
29 0.6121 0.00000
30 0.9484 0.00000
31 0.9930 0.00000
32 1.2624 0.00000
33 1.4197 0.00000
34 1.5736 0.00000
35 1.6435 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2666 2.00000
2 -23.7478 2.00000
3 -23.6602 2.00000
4 -23.1133 2.00000
5 -14.3252 2.00000
6 -13.0914 2.00000
7 -12.9801 2.00000
8 -11.2463 2.00000
9 -10.7142 2.00000
10 -9.9579 2.00000
11 -9.5446 2.00000
12 -9.2162 2.00000
13 -9.1273 2.00000
14 -8.8861 2.00000
15 -8.4694 2.00000
16 -8.3868 2.00000
17 -8.0339 2.00000
18 -7.4842 2.00000
19 -7.4499 2.00000
20 -7.0357 2.00000
21 -6.9336 2.00000
22 -6.4597 2.00000
23 -6.1515 2.00258
24 -6.0042 2.03376
25 -5.8172 1.98198
26 0.1818 0.00000
27 0.2861 0.00000
28 0.5463 0.00000
29 0.6818 0.00000
30 0.8229 0.00000
31 0.9546 0.00000
32 1.2319 0.00000
33 1.3995 0.00000
34 1.4779 0.00000
35 1.6304 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2662 2.00000
2 -23.7476 2.00000
3 -23.6599 2.00000
4 -23.1128 2.00000
5 -14.3236 2.00000
6 -13.0958 2.00000
7 -12.9797 2.00000
8 -11.2366 2.00000
9 -10.7090 2.00000
10 -9.9700 2.00000
11 -9.5512 2.00000
12 -9.2272 2.00000
13 -9.1251 2.00000
14 -8.8857 2.00000
15 -8.4689 2.00000
16 -8.3549 2.00000
17 -8.0464 2.00000
18 -7.4723 2.00000
19 -7.4471 2.00000
20 -7.0390 2.00000
21 -6.9298 2.00000
22 -6.4649 2.00000
23 -6.1642 2.00195
24 -6.0107 2.03111
25 -5.8097 1.96192
26 0.3165 0.00000
27 0.3365 0.00000
28 0.5752 0.00000
29 0.6090 0.00000
30 0.9669 0.00000
31 1.0436 0.00000
32 1.2354 0.00000
33 1.2911 0.00000
34 1.5259 0.00000
35 1.5798 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.672 -16.752 -0.045 -0.020 0.009 0.057 0.026 -0.011
-16.752 20.555 0.057 0.026 -0.011 -0.072 -0.033 0.014
-0.045 0.057 -10.247 0.014 -0.040 12.658 -0.019 0.054
-0.020 0.026 0.014 -10.244 0.061 -0.019 12.654 -0.082
0.009 -0.011 -0.040 0.061 -10.331 0.054 -0.082 12.769
0.057 -0.072 12.658 -0.019 0.054 -15.554 0.026 -0.072
0.026 -0.033 -0.019 12.654 -0.082 0.026 -15.549 0.110
-0.011 0.014 0.054 -0.082 12.769 -0.072 0.110 -15.704
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.157 0.072 -0.031 0.064 0.029 -0.012
0.569 0.139 0.147 0.066 -0.027 0.029 0.013 -0.006
0.157 0.147 2.273 -0.030 0.078 0.287 -0.020 0.055
0.072 0.066 -0.030 2.285 -0.118 -0.020 0.286 -0.084
-0.031 -0.027 0.078 -0.118 2.444 0.055 -0.084 0.402
0.064 0.029 0.287 -0.020 0.055 0.041 -0.006 0.016
0.029 0.013 -0.020 0.286 -0.084 -0.006 0.042 -0.023
-0.012 -0.006 0.055 -0.084 0.402 0.016 -0.023 0.074
------------------------ 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 41.35109 1296.24136 -195.45533 -63.29812 -98.39429 -740.38120
Hartree 777.43368 1717.07661 616.96130 -51.92033 -63.09374 -486.61300
E(xc) -204.62783 -203.88409 -204.88806 -0.11701 -0.20992 -0.66239
Local -1398.74153 -3569.95809 -1010.43575 115.23775 157.13009 1204.74875
n-local 12.77279 14.50068 16.03596 1.21798 0.40845 0.02798
augment 7.91357 6.87135 7.79256 -0.20098 0.08909 0.74746
Kinetic 752.88205 733.00734 757.38403 -3.84017 4.43863 23.68120
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4831332 1.3882198 -5.0722188 -2.9208694 0.3683138 1.5487828
in kB -5.5805970 2.2241743 -8.1265939 -4.6797508 0.5901040 2.4814248
external PRESSURE = -3.8276722 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
-----------------------------------------------------------------------------------------------
-.448E+02 0.198E+03 0.661E+02 0.483E+02 -.216E+03 -.744E+02 -.335E+01 0.185E+02 0.822E+01 -.500E-03 -.634E-03 0.363E-03
-.117E+03 -.368E+02 0.160E+03 0.117E+03 0.378E+02 -.177E+03 0.568E+00 -.125E+01 0.164E+02 -.243E-03 0.274E-03 0.659E-03
0.702E+02 0.700E+02 -.197E+03 -.651E+02 -.767E+02 0.217E+03 -.504E+01 0.646E+01 -.200E+02 -.440E-03 0.203E-03 0.830E-03
0.976E+02 -.133E+03 0.470E+01 -.107E+03 0.138E+03 -.128E+02 0.980E+01 -.527E+01 0.784E+01 -.978E-03 0.589E-03 0.798E-03
0.117E+03 0.144E+03 -.119E+02 -.120E+03 -.146E+03 0.115E+02 0.242E+01 0.201E+01 0.564E+00 -.644E-04 0.558E-03 0.703E-03
-.171E+03 0.784E+02 0.414E+02 0.174E+03 -.778E+02 -.418E+02 -.339E+01 -.111E+01 0.454E+00 0.121E-03 -.181E-02 0.732E-03
0.109E+03 -.856E+02 -.138E+03 -.110E+03 0.869E+02 0.141E+03 0.158E+01 -.124E+01 -.260E+01 0.451E-04 -.406E-03 -.737E-05
-.654E+02 -.167E+03 0.620E+02 0.725E+02 0.167E+03 -.634E+02 -.741E+01 0.189E+00 0.165E+01 -.124E-02 0.168E-02 0.102E-02
0.110E+02 0.422E+02 -.275E+02 -.111E+02 -.447E+02 0.292E+02 0.909E-01 0.261E+01 -.181E+01 -.531E-04 -.257E-04 0.419E-04
0.459E+02 0.149E+02 0.275E+02 -.483E+02 -.148E+02 -.294E+02 0.242E+01 -.161E+00 0.196E+01 -.139E-04 0.153E-04 0.843E-04
-.315E+02 0.222E+02 0.415E+02 0.328E+02 -.235E+02 -.442E+02 -.128E+01 0.109E+01 0.276E+01 0.324E-04 -.124E-03 -.261E-04
-.467E+02 0.675E+01 -.292E+02 0.488E+02 -.665E+01 0.316E+02 -.201E+01 -.171E+00 -.242E+01 0.686E-04 -.470E-04 0.137E-03
0.514E+02 -.147E+02 -.113E+02 -.543E+02 0.151E+02 0.111E+02 0.309E+01 -.536E+00 0.151E+00 0.244E-04 0.149E-04 0.575E-04
-.670E+01 -.235E+02 -.490E+02 0.795E+01 0.247E+02 0.516E+02 -.127E+01 -.119E+01 -.266E+01 -.661E-04 0.709E-05 0.176E-05
0.358E+01 -.388E+02 0.254E+02 -.217E+01 0.419E+02 -.282E+02 -.192E+01 -.278E+01 0.312E+01 -.794E-04 -.118E-04 0.115E-03
-.776E+01 -.286E+02 0.457E+02 0.739E+01 0.297E+02 -.480E+02 -.313E+00 -.102E+01 0.281E+01 -.925E-04 0.184E-03 -.534E-04
-.388E+02 -.338E+02 -.188E+02 0.408E+02 0.353E+02 0.206E+02 -.211E+01 -.156E+01 -.178E+01 -.760E-04 0.937E-04 0.111E-03
0.302E+02 -.314E+02 -.232E+01 -.324E+02 0.300E+02 0.485E+01 0.246E+01 0.253E+01 -.321E+01 -.562E-04 -.861E-04 0.148E-03
-----------------------------------------------------------------------------------------------
0.567E+01 -.171E+02 -.115E+02 -.426E-13 0.675E-13 -.604E-13 -.566E+01 0.171E+02 0.115E+02 -.362E-02 0.474E-03 0.571E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69976 2.23158 4.90622 0.175316 0.111031 -0.126539
5.46734 4.71145 4.08291 0.361464 -0.178275 -0.171822
3.25324 3.53361 6.80026 -0.015210 -0.218239 -0.077565
3.63200 5.83922 5.44705 0.419126 -0.093752 -0.272683
3.31131 2.23184 5.78026 -0.206133 0.127250 0.168893
5.94913 3.21325 4.44956 0.054961 -0.482002 0.120763
2.94876 5.14965 6.77664 0.081574 0.020452 -0.118905
4.97827 6.21399 4.47514 -0.257129 -0.450942 0.264531
3.27025 1.00312 6.62257 0.033620 0.062130 -0.076418
2.15059 2.30752 4.84136 0.065539 -0.054418 0.024992
6.54190 2.68966 3.19844 0.066011 -0.254615 0.029160
6.90347 3.28912 5.58754 0.124914 -0.076763 0.022067
1.47756 5.40527 6.70164 0.128189 -0.043569 -0.015649
3.54323 5.71456 8.02020 -0.012522 0.015813 -0.056116
3.66797 7.94901 4.34912 -0.512386 0.326506 0.301441
5.05017 6.78731 3.06816 -0.675367 0.098130 0.600158
5.95840 6.94908 5.32181 -0.093601 0.021966 0.066561
3.29752 7.50593 4.88171 0.261634 1.069297 -0.682868
-----------------------------------------------------------------------------------
total drift: 0.004254 0.004491 0.003728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3573013636 eV
energy without entropy= -90.3778469227 energy(sigma->0) = -90.36414988
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.969 0.005 4.211
2 1.236 2.997 0.005 4.238
3 1.238 2.966 0.005 4.210
4 1.235 2.967 0.004 4.207
5 0.672 0.952 0.302 1.926
6 0.674 0.968 0.316 1.958
7 0.671 0.951 0.305 1.927
8 0.667 0.920 0.292 1.879
9 0.152 0.001 0.000 0.152
10 0.152 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 0.157 0.001 0.000 0.158
16 0.147 0.001 0.000 0.148
17 0.152 0.001 0.000 0.152
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.70 1.24 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.425
User time (sec): 161.593
System time (sec): 0.832
Elapsed time (sec): 163.045
Maximum memory used (kb): 888548.
Average memory used (kb): N/A
Minor page faults: 173185
Major page faults: 0
Voluntary context switches: 4944