./iterations/neb0_image02_iter284_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 09:45:42
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 0.455 0.269 0.485- 6 1.63 5 1.64
2 0.539 0.494 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.696- 7 1.64 5 1.65
4 0.253 0.613 0.610- 18 0.97 7 1.66
5 0.325 0.241 0.582- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.240 0.503 0.734- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.566 0.656 0.357- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.348 0.112 0.651- 5 1.49
10 0.203 0.238 0.496- 5 1.49
11 0.643 0.268 0.319- 6 1.48
12 0.682 0.373 0.539- 6 1.49
13 0.094 0.483 0.755- 7 1.49
14 0.311 0.552 0.855- 7 1.49
15 0.438 0.720 0.316- 8 1.49
16 0.673 0.687 0.258- 8 1.50
17 0.605 0.708 0.492- 8 1.50
18 0.341 0.649 0.594- 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)
0.454676140 0.268703430 0.484620130
0.538510360 0.493778050 0.365520210
0.311339070 0.359344420 0.696271440
0.252539820 0.612544090 0.610379150
0.324848510 0.241226910 0.581569230
0.584396570 0.348964680 0.428003630
0.240181750 0.502544610 0.734055710
0.565579840 0.655967860 0.357140690
0.347642690 0.111527170 0.651040880
0.203413100 0.238136540 0.495770540
0.643343520 0.267993140 0.318585140
0.681527660 0.372944590 0.538548420
0.094263180 0.483247270 0.755446890
0.310878310 0.552192470 0.854984940
0.438004570 0.720410860 0.315735640
0.672967970 0.686556160 0.257707770
0.604663420 0.707865470 0.491791740
0.341309970 0.648570530 0.593885510
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)
0.45467614 0.26870343 0.48462013
0.53851036 0.49377805 0.36552021
0.31133907 0.35934442 0.69627144
0.25253982 0.61254409 0.61037915
0.32484851 0.24122691 0.58156923
0.58439657 0.34896468 0.42800363
0.24018175 0.50254461 0.73405571
0.56557984 0.65596786 0.35714069
0.34764269 0.11152717 0.65104088
0.20341310 0.23813654 0.49577054
0.64334352 0.26799314 0.31858514
0.68152766 0.37294459 0.53854842
0.09426318 0.48324727 0.75544689
0.31087831 0.55219247 0.85498494
0.43800457 0.72041086 0.31573564
0.67296797 0.68655616 0.25770777
0.60466342 0.70786547 0.49179174
0.34130997 0.64857053 0.59388551
position of ions in cartesian coordinates (Angst):
4.54676140 2.68703430 4.84620130
5.38510360 4.93778050 3.65520210
3.11339070 3.59344420 6.96271440
2.52539820 6.12544090 6.10379150
3.24848510 2.41226910 5.81569230
5.84396570 3.48964680 4.28003630
2.40181750 5.02544610 7.34055710
5.65579840 6.55967860 3.57140690
3.47642690 1.11527170 6.51040880
2.03413100 2.38136540 4.95770540
6.43343520 2.67993140 3.18585140
6.81527660 3.72944590 5.38548420
0.94263180 4.83247270 7.55446890
3.10878310 5.52192470 8.54984940
4.38004570 7.20410860 3.15735640
6.72967970 6.86556160 2.57707770
6.04663420 7.07865470 4.91791740
3.41309970 6.48570530 5.93885510
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 4064 (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) : 0.3654275E+03 (-0.1429618E+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 = 825.98083870
-Hartree energ DENC = -2620.91702580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78695323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01144819
eigenvalues EBANDS = -272.13665117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.42748476 eV
energy without entropy = 365.43893295 energy(sigma->0) = 365.43130082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3639201E+03 (-0.3522089E+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 = 825.98083870
-Hartree energ DENC = -2620.91702580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78695323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00150901
eigenvalues EBANDS = -636.06972506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.50736807 eV
energy without entropy = 1.50585906 energy(sigma->0) = 1.50686506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9710901E+02 (-0.9677508E+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 = 825.98083870
-Hartree energ DENC = -2620.91702580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78695323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02310009
eigenvalues EBANDS = -733.20032311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60163890 eV
energy without entropy = -95.62473899 energy(sigma->0) = -95.60933893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4640035E+01 (-0.4629149E+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 = 825.98083870
-Hartree energ DENC = -2620.91702580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78695323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02945497
eigenvalues EBANDS = -737.84671278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24167369 eV
energy without entropy = -100.27112866 energy(sigma->0) = -100.25149202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9226745E-01 (-0.9223328E-01)
number of electron 49.9999966 magnetization
augmentation part 2.6699986 magnetization
Broyden mixing:
rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2620.91702580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78695323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02911247
eigenvalues EBANDS = -737.93863774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33394114 eV
energy without entropy = -100.36305362 energy(sigma->0) = -100.34364530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8667511E+01 (-0.3093873E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1073767 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2724.10983962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57266634
PAW double counting = 3102.13443502 -3040.54627591
entropy T*S EENTRO = 0.03224797
eigenvalues EBANDS = -631.36565403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66643034 eV
energy without entropy = -91.69867831 energy(sigma->0) = -91.67717966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8199177E+00 (-0.1818246E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0197600 magnetization
Broyden mixing:
rms(total) = 0.48499E+00 rms(broyden)= 0.48492E+00
rms(prec ) = 0.59039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1389 1.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2750.41196882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67512363
PAW double counting = 4727.77622892 -4666.29593961
entropy T*S EENTRO = 0.03357227
eigenvalues EBANDS = -606.23951891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84651262 eV
energy without entropy = -90.88008488 energy(sigma->0) = -90.85770337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3778444E+00 (-0.5456164E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0412831 magnetization
Broyden mixing:
rms(total) = 0.17061E+00 rms(broyden)= 0.17059E+00
rms(prec ) = 0.23027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
2.1765 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2765.31839644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91579010
PAW double counting = 5441.43660453 -5379.95557331
entropy T*S EENTRO = 0.02861417
eigenvalues EBANDS = -592.19169711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46866817 eV
energy without entropy = -90.49728235 energy(sigma->0) = -90.47820623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8393308E-01 (-0.1255750E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0455959 magnetization
Broyden mixing:
rms(total) = 0.43575E-01 rms(broyden)= 0.43549E-01
rms(prec ) = 0.84390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.3439 1.1413 1.1413 1.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2780.61381330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91472059
PAW double counting = 5735.77170941 -5674.34091403
entropy T*S EENTRO = 0.02595051
eigenvalues EBANDS = -577.75837817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38473509 eV
energy without entropy = -90.41068560 energy(sigma->0) = -90.39338526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.4104156E-02 (-0.4331090E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0370198 magnetization
Broyden mixing:
rms(total) = 0.33290E-01 rms(broyden)= 0.33273E-01
rms(prec ) = 0.58205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
2.1427 1.7594 0.9380 1.1187 1.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2787.39543915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22516548
PAW double counting = 5775.12770878 -5713.71134612
entropy T*S EENTRO = 0.02540285
eigenvalues EBANDS = -571.26811267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38063093 eV
energy without entropy = -90.40603379 energy(sigma->0) = -90.38909855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3704641E-02 (-0.8095146E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0406292 magnetization
Broyden mixing:
rms(total) = 0.12534E-01 rms(broyden)= 0.12521E-01
rms(prec ) = 0.35845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
2.6117 2.0840 1.0473 1.0473 1.0794 1.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2788.66164979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20121236
PAW double counting = 5733.67178239 -5672.22730936
entropy T*S EENTRO = 0.02613965
eigenvalues EBANDS = -570.01050072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38433558 eV
energy without entropy = -90.41047523 energy(sigma->0) = -90.39304879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2476221E-02 (-0.5697869E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0398785 magnetization
Broyden mixing:
rms(total) = 0.12049E-01 rms(broyden)= 0.12047E-01
rms(prec ) = 0.24246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
2.6201 2.6201 0.9195 1.1434 1.1434 1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2792.17043336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32516292
PAW double counting = 5739.34997512 -5677.90101654
entropy T*S EENTRO = 0.02582509
eigenvalues EBANDS = -566.63231491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38681180 eV
energy without entropy = -90.41263688 energy(sigma->0) = -90.39542016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3279395E-02 (-0.2318466E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0401031 magnetization
Broyden mixing:
rms(total) = 0.79335E-02 rms(broyden)= 0.79300E-02
rms(prec ) = 0.15115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
3.0552 2.5970 1.9159 1.1116 1.1116 0.9058 1.0265 1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2793.32106102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31739234
PAW double counting = 5718.41964395 -5656.96041146
entropy T*S EENTRO = 0.02537843
eigenvalues EBANDS = -565.48702332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39009119 eV
energy without entropy = -90.41546963 energy(sigma->0) = -90.39855067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3475686E-02 (-0.1329515E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0389944 magnetization
Broyden mixing:
rms(total) = 0.68952E-02 rms(broyden)= 0.68933E-02
rms(prec ) = 0.10281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
4.0670 2.6541 1.9875 1.1412 1.1412 0.9813 1.0374 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2794.67975094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35188149
PAW double counting = 5726.26279269 -5664.80177521
entropy T*S EENTRO = 0.02528606
eigenvalues EBANDS = -564.16799087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39356688 eV
energy without entropy = -90.41885294 energy(sigma->0) = -90.40199557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1296859E-02 (-0.2818216E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0387463 magnetization
Broyden mixing:
rms(total) = 0.32233E-02 rms(broyden)= 0.32222E-02
rms(prec ) = 0.56038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7607
4.9970 2.6855 2.2659 1.5012 1.0540 1.0540 1.1140 1.1140 0.8950 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2795.05219893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35217056
PAW double counting = 5721.01762059 -5659.55604895
entropy T*S EENTRO = 0.02537587
eigenvalues EBANDS = -563.79777276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39486374 eV
energy without entropy = -90.42023961 energy(sigma->0) = -90.40332236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1799081E-02 (-0.6110653E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0391861 magnetization
Broyden mixing:
rms(total) = 0.38683E-02 rms(broyden)= 0.38651E-02
rms(prec ) = 0.52748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
5.4073 2.6315 2.6315 1.4253 1.0523 1.0523 1.1041 1.1041 0.8845 1.0406
1.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2795.21581143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35094665
PAW double counting = 5721.65007949 -5660.18790984
entropy T*S EENTRO = 0.02561275
eigenvalues EBANDS = -563.63557033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39666282 eV
energy without entropy = -90.42227556 energy(sigma->0) = -90.40520040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4768329E-03 (-0.1925681E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0391040 magnetization
Broyden mixing:
rms(total) = 0.22620E-02 rms(broyden)= 0.22610E-02
rms(prec ) = 0.30124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
5.8595 2.8069 2.4133 1.6135 1.0515 1.0515 0.9933 0.9933 1.0530 1.0530
0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2795.25298809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35138445
PAW double counting = 5723.24385226 -5661.78258532
entropy T*S EENTRO = 0.02556434
eigenvalues EBANDS = -563.59835720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39713965 eV
energy without entropy = -90.42270399 energy(sigma->0) = -90.40566110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1336090E-03 (-0.5349896E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0390858 magnetization
Broyden mixing:
rms(total) = 0.14120E-02 rms(broyden)= 0.14114E-02
rms(prec ) = 0.20570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7510
6.2894 2.8498 2.5993 1.8373 1.1612 1.1612 1.0827 0.9623 0.8567 1.0376
1.0376 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2795.22370289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34856750
PAW double counting = 5722.47803881 -5661.01657140
entropy T*S EENTRO = 0.02552880
eigenvalues EBANDS = -563.62512398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39727326 eV
energy without entropy = -90.42280206 energy(sigma->0) = -90.40578286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3269504E-03 (-0.5663731E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0391679 magnetization
Broyden mixing:
rms(total) = 0.63714E-03 rms(broyden)= 0.63587E-03
rms(prec ) = 0.93741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8085
6.7955 3.5233 2.6078 2.1591 0.9967 0.9967 1.0291 1.0291 1.1377 1.1377
1.1922 1.0564 0.8966 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2795.20615449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34633671
PAW double counting = 5723.01707906 -5661.55553156
entropy T*S EENTRO = 0.02549432
eigenvalues EBANDS = -563.64081415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39760021 eV
energy without entropy = -90.42309453 energy(sigma->0) = -90.40609832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9824121E-04 (-0.1073423E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0391326 magnetization
Broyden mixing:
rms(total) = 0.56094E-03 rms(broyden)= 0.56085E-03
rms(prec ) = 0.74616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
7.3082 4.0234 2.6643 2.3763 1.4941 0.9440 0.9440 1.0621 1.0621 1.1267
1.1267 1.0152 1.0152 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2795.20748962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34577093
PAW double counting = 5722.91221656 -5661.45088514
entropy T*S EENTRO = 0.02551864
eigenvalues EBANDS = -563.63881971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39769845 eV
energy without entropy = -90.42321709 energy(sigma->0) = -90.40620466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5620774E-04 (-0.6924265E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0391001 magnetization
Broyden mixing:
rms(total) = 0.26436E-03 rms(broyden)= 0.26429E-03
rms(prec ) = 0.36776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
7.6502 4.4173 2.6933 2.3199 2.0520 0.9904 0.9904 1.0479 1.0479 1.3299
1.1330 1.1330 0.9975 0.9975 0.8986 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2795.20250780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34569504
PAW double counting = 5722.92042774 -5661.45922858
entropy T*S EENTRO = 0.02552635
eigenvalues EBANDS = -563.64365730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39775466 eV
energy without entropy = -90.42328101 energy(sigma->0) = -90.40626344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2948931E-04 (-0.6961674E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0390661 magnetization
Broyden mixing:
rms(total) = 0.23839E-03 rms(broyden)= 0.23812E-03
rms(prec ) = 0.30057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
7.6719 4.6190 2.6868 2.2942 2.2942 1.6470 0.9891 0.9891 1.0548 1.0548
1.1690 1.1690 1.1293 0.9935 0.9403 0.9403 0.8400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2795.19779408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34587349
PAW double counting = 5722.86682108 -5661.40568865
entropy T*S EENTRO = 0.02552523
eigenvalues EBANDS = -563.64851111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39778415 eV
energy without entropy = -90.42330938 energy(sigma->0) = -90.40629256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6057502E-05 (-0.1486645E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0390661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 825.98083870
-Hartree energ DENC = -2795.19711397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34580804
PAW double counting = 5722.61488199 -5661.15367024
entropy T*S EENTRO = 0.02551935
eigenvalues EBANDS = -563.64920527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39779021 eV
energy without entropy = -90.42330956 energy(sigma->0) = -90.40629666
--------------------------------------------------------------------------------------------------------
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 -79.7729 2 -79.7214 3 -79.6173 4 -79.5548 5 -93.1917
6 -93.1442 7 -92.8965 8 -92.8610 9 -39.7290 10 -39.7536
11 -39.6746 12 -39.7077 13 -39.5565 14 -39.4945 15 -39.7949
16 -39.8229 17 -39.8775 18 -43.8925
E-fermi : -5.8663 XC(G=0): -2.6797 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2025 2.00000
2 -24.0055 2.00000
3 -23.6611 2.00000
4 -23.3540 2.00000
5 -14.1641 2.00000
6 -13.3242 2.00000
7 -12.5934 2.00000
8 -11.5859 2.00000
9 -10.5758 2.00000
10 -9.7327 2.00000
11 -9.5067 2.00000
12 -9.2532 2.00000
13 -9.0249 2.00000
14 -8.6584 2.00000
15 -8.4444 2.00000
16 -8.2073 2.00000
17 -8.0114 2.00000
18 -7.7198 2.00000
19 -7.1309 2.00000
20 -6.8414 2.00000
21 -6.7536 2.00000
22 -6.5391 2.00002
23 -6.3455 2.00364
24 -6.1631 2.05673
25 -6.0104 1.93369
26 -0.1325 0.00000
27 0.0904 0.00000
28 0.5033 0.00000
29 0.6057 0.00000
30 0.6795 0.00000
31 1.0752 0.00000
32 1.4009 0.00000
33 1.4706 0.00000
34 1.5643 0.00000
35 1.7209 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0060 2.00000
3 -23.6616 2.00000
4 -23.3545 2.00000
5 -14.1644 2.00000
6 -13.3246 2.00000
7 -12.5939 2.00000
8 -11.5861 2.00000
9 -10.5755 2.00000
10 -9.7325 2.00000
11 -9.5094 2.00000
12 -9.2534 2.00000
13 -9.0245 2.00000
14 -8.6588 2.00000
15 -8.4446 2.00000
16 -8.2067 2.00000
17 -8.0123 2.00000
18 -7.7208 2.00000
19 -7.1335 2.00000
20 -6.8429 2.00000
21 -6.7540 2.00000
22 -6.5401 2.00002
23 -6.3471 2.00352
24 -6.1570 2.05936
25 -6.0171 1.95469
26 -0.0986 0.00000
27 0.1727 0.00000
28 0.5549 0.00000
29 0.6187 0.00000
30 0.7181 0.00000
31 0.8603 0.00000
32 1.2487 0.00000
33 1.4370 0.00000
34 1.6083 0.00000
35 1.7076 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0060 2.00000
3 -23.6617 2.00000
4 -23.3544 2.00000
5 -14.1641 2.00000
6 -13.3245 2.00000
7 -12.5945 2.00000
8 -11.5864 2.00000
9 -10.5735 2.00000
10 -9.7352 2.00000
11 -9.5073 2.00000
12 -9.2538 2.00000
13 -9.0248 2.00000
14 -8.6573 2.00000
15 -8.4453 2.00000
16 -8.2095 2.00000
17 -8.0148 2.00000
18 -7.7186 2.00000
19 -7.1309 2.00000
20 -6.8443 2.00000
21 -6.7574 2.00000
22 -6.5413 2.00002
23 -6.3416 2.00395
24 -6.1639 2.05640
25 -6.0072 1.92271
26 -0.1188 0.00000
27 0.1913 0.00000
28 0.4870 0.00000
29 0.5956 0.00000
30 0.8538 0.00000
31 0.9812 0.00000
32 1.0194 0.00000
33 1.4111 0.00000
34 1.5420 0.00000
35 1.6780 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2030 2.00000
2 -24.0060 2.00000
3 -23.6616 2.00000
4 -23.3545 2.00000
5 -14.1644 2.00000
6 -13.3243 2.00000
7 -12.5940 2.00000
8 -11.5864 2.00000
9 -10.5758 2.00000
10 -9.7333 2.00000
11 -9.5073 2.00000
12 -9.2550 2.00000
13 -9.0237 2.00000
14 -8.6582 2.00000
15 -8.4450 2.00000
16 -8.2086 2.00000
17 -8.0125 2.00000
18 -7.7200 2.00000
19 -7.1322 2.00000
20 -6.8409 2.00000
21 -6.7544 2.00000
22 -6.5398 2.00002
23 -6.3466 2.00356
24 -6.1643 2.05620
25 -6.0109 1.93513
26 -0.1044 0.00000
27 0.1726 0.00000
28 0.4838 0.00000
29 0.5778 0.00000
30 0.7596 0.00000
31 0.9986 0.00000
32 1.1481 0.00000
33 1.4259 0.00000
34 1.5495 0.00000
35 1.6596 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0061 2.00000
3 -23.6616 2.00000
4 -23.3544 2.00000
5 -14.1641 2.00000
6 -13.3244 2.00000
7 -12.5947 2.00000
8 -11.5862 2.00000
9 -10.5729 2.00000
10 -9.7345 2.00000
11 -9.5096 2.00000
12 -9.2537 2.00000
13 -9.0239 2.00000
14 -8.6573 2.00000
15 -8.4451 2.00000
16 -8.2086 2.00000
17 -8.0150 2.00000
18 -7.7189 2.00000
19 -7.1327 2.00000
20 -6.8450 2.00000
21 -6.7568 2.00000
22 -6.5412 2.00002
23 -6.3422 2.00390
24 -6.1572 2.05925
25 -6.0134 1.94309
26 -0.0809 0.00000
27 0.2307 0.00000
28 0.5219 0.00000
29 0.6767 0.00000
30 0.8118 0.00000
31 0.9528 0.00000
32 1.1621 0.00000
33 1.2792 0.00000
34 1.4558 0.00000
35 1.5618 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0060 2.00000
3 -23.6617 2.00000
4 -23.3544 2.00000
5 -14.1642 2.00000
6 -13.3242 2.00000
7 -12.5948 2.00000
8 -11.5866 2.00000
9 -10.5731 2.00000
10 -9.7354 2.00000
11 -9.5074 2.00000
12 -9.2553 2.00000
13 -9.0230 2.00000
14 -8.6564 2.00000
15 -8.4456 2.00000
16 -8.2103 2.00000
17 -8.0154 2.00000
18 -7.7182 2.00000
19 -7.1314 2.00000
20 -6.8429 2.00000
21 -6.7573 2.00000
22 -6.5413 2.00002
23 -6.3418 2.00394
24 -6.1645 2.05613
25 -6.0070 1.92190
26 -0.0988 0.00000
27 0.2248 0.00000
28 0.5513 0.00000
29 0.6234 0.00000
30 0.8101 0.00000
31 0.9643 0.00000
32 1.0997 0.00000
33 1.2623 0.00000
34 1.4760 0.00000
35 1.6487 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0060 2.00000
3 -23.6616 2.00000
4 -23.3545 2.00000
5 -14.1644 2.00000
6 -13.3243 2.00000
7 -12.5941 2.00000
8 -11.5862 2.00000
9 -10.5752 2.00000
10 -9.7325 2.00000
11 -9.5094 2.00000
12 -9.2547 2.00000
13 -9.0230 2.00000
14 -8.6578 2.00000
15 -8.4449 2.00000
16 -8.2077 2.00000
17 -8.0126 2.00000
18 -7.7202 2.00000
19 -7.1342 2.00000
20 -6.8415 2.00000
21 -6.7541 2.00000
22 -6.5400 2.00002
23 -6.3475 2.00349
24 -6.1571 2.05930
25 -6.0173 1.95502
26 -0.0787 0.00000
27 0.2236 0.00000
28 0.5795 0.00000
29 0.6128 0.00000
30 0.7729 0.00000
31 0.9874 0.00000
32 1.2133 0.00000
33 1.2948 0.00000
34 1.4057 0.00000
35 1.6201 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2024 2.00000
2 -24.0057 2.00000
3 -23.6613 2.00000
4 -23.3540 2.00000
5 -14.1641 2.00000
6 -13.3239 2.00000
7 -12.5946 2.00000
8 -11.5859 2.00000
9 -10.5723 2.00000
10 -9.7343 2.00000
11 -9.5094 2.00000
12 -9.2546 2.00000
13 -9.0220 2.00000
14 -8.6558 2.00000
15 -8.4450 2.00000
16 -8.2090 2.00000
17 -8.0152 2.00000
18 -7.7178 2.00000
19 -7.1328 2.00000
20 -6.8431 2.00000
21 -6.7564 2.00000
22 -6.5408 2.00002
23 -6.3420 2.00392
24 -6.1569 2.05937
25 -6.0127 1.94094
26 -0.0547 0.00000
27 0.2628 0.00000
28 0.4974 0.00000
29 0.6844 0.00000
30 0.9075 0.00000
31 1.0704 0.00000
32 1.1241 0.00000
33 1.3024 0.00000
34 1.3589 0.00000
35 1.5071 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
13.696 -16.782 -0.027 -0.019 -0.002 0.034 0.023 0.003
-16.782 20.594 0.034 0.024 0.003 -0.043 -0.030 -0.004
-0.027 0.034 -10.262 0.025 -0.049 12.678 -0.034 0.065
-0.019 0.024 0.025 -10.277 0.068 -0.034 12.699 -0.091
-0.002 0.003 -0.049 0.068 -10.352 0.065 -0.091 12.798
0.034 -0.043 12.678 -0.034 0.065 -15.582 0.045 -0.087
0.023 -0.030 -0.034 12.699 -0.091 0.045 -15.610 0.122
0.003 -0.004 0.065 -0.091 12.798 -0.087 0.122 -15.744
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.095 0.062 0.011 0.038 0.025 0.004
0.584 0.140 0.087 0.060 0.007 0.017 0.012 0.002
0.095 0.087 2.278 -0.050 0.100 0.280 -0.034 0.066
0.062 0.060 -0.050 2.314 -0.141 -0.034 0.302 -0.094
0.011 0.007 0.100 -0.141 2.456 0.066 -0.094 0.402
0.038 0.017 0.280 -0.034 0.066 0.039 -0.010 0.019
0.025 0.012 -0.034 0.302 -0.094 -0.010 0.046 -0.026
0.004 0.002 0.066 -0.094 0.402 0.019 -0.026 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 26.94614 817.57243 -18.53981 10.26667 -153.75037 -606.07713
Hartree 754.98889 1280.80936 759.39827 -22.94255 -87.52340 -425.45923
E(xc) -204.09501 -203.57969 -204.33591 0.14296 -0.17633 -0.36540
Local -1355.14088 -2658.81654 -1333.17069 22.55440 232.82481 1014.70801
n-local 17.13437 16.34910 16.41509 0.39823 -0.28642 -0.32796
augment 6.79173 6.87355 8.00561 -0.58929 0.42442 0.69327
Kinetic 742.76196 730.46502 761.42156 -9.96847 8.33086 16.87723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0797375 -2.7937100 -3.2728139 -0.1380627 -0.1564373 0.0487804
in kB -4.9342856 -4.4760188 -5.2436283 -0.2212010 -0.2506402 0.0781549
external PRESSURE = -4.8846442 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
-----------------------------------------------------------------------------------------------
-.266E+02 0.150E+03 0.599E+02 0.255E+02 -.161E+03 -.675E+02 0.733E+00 0.109E+02 0.773E+01 0.627E-04 -.174E-03 0.455E-03
-.199E+02 -.439E+02 0.122E+03 0.533E+01 0.399E+02 -.133E+03 0.146E+02 0.393E+01 0.110E+02 -.168E-03 0.235E-04 -.560E-04
0.128E+02 0.718E+02 -.156E+03 -.130E+01 -.768E+02 0.171E+03 -.114E+02 0.451E+01 -.151E+02 0.118E-03 -.636E-04 0.680E-03
0.112E+03 -.157E+03 0.471E+02 -.146E+03 0.163E+03 -.642E+02 0.345E+02 -.645E+01 0.171E+02 0.449E-03 0.919E-04 0.613E-03
0.919E+02 0.146E+03 -.172E+01 -.944E+02 -.148E+03 0.149E+01 0.273E+01 0.294E+01 0.406E+00 -.448E-03 0.179E-03 0.101E-02
-.155E+03 0.658E+02 0.271E+02 0.158E+03 -.669E+02 -.270E+02 -.361E+01 0.121E+01 -.201E+00 0.304E-03 0.503E-03 -.188E-03
0.874E+02 -.449E+02 -.141E+03 -.885E+02 0.465E+02 0.143E+03 0.102E+01 -.142E+01 -.229E+01 0.330E-03 -.766E-03 0.382E-03
-.473E+02 -.142E+03 0.433E+02 0.473E+02 0.145E+03 -.433E+02 -.104E+00 -.308E+01 -.685E-01 -.176E-03 -.223E-03 0.165E-03
0.118E+01 0.454E+02 -.219E+02 -.724E+00 -.481E+02 0.233E+02 -.491E+00 0.277E+01 -.149E+01 -.490E-04 -.321E-04 0.801E-04
0.437E+02 0.176E+02 0.256E+02 -.464E+02 -.177E+02 -.275E+02 0.259E+01 0.669E-01 0.185E+01 -.338E-04 -.341E-04 0.967E-04
-.294E+02 0.291E+02 0.347E+02 0.307E+02 -.309E+02 -.371E+02 -.127E+01 0.175E+01 0.238E+01 0.203E-04 -.401E-04 -.267E-04
-.430E+02 0.152E+01 -.282E+02 0.450E+02 -.104E+01 0.306E+02 -.205E+01 -.496E+00 -.233E+01 0.275E-04 -.619E-05 0.501E-04
0.476E+02 0.886E+00 -.194E+02 -.507E+02 -.126E+01 0.198E+02 0.313E+01 0.406E+00 -.466E+00 0.332E-04 -.376E-04 0.298E-04
-.105E+02 -.190E+02 -.448E+02 0.120E+02 0.200E+02 0.474E+02 -.151E+01 -.106E+01 -.258E+01 -.152E-05 -.246E-04 -.475E-04
0.241E+02 -.291E+02 0.205E+02 -.268E+02 0.305E+02 -.214E+02 0.271E+01 -.135E+01 0.888E+00 0.238E-04 0.321E-04 0.447E-04
-.297E+02 -.190E+02 0.281E+02 0.319E+02 0.197E+02 -.301E+02 -.222E+01 -.636E+00 0.207E+01 -.324E-04 0.376E-04 0.516E-05
-.201E+02 -.278E+02 -.256E+02 0.210E+02 0.289E+02 0.284E+02 -.830E+00 -.108E+01 -.274E+01 -.639E-04 0.248E-04 0.169E-04
-.703E+02 -.552E+02 0.128E+02 0.776E+02 0.585E+02 -.144E+02 -.741E+01 -.320E+01 0.159E+01 0.406E-03 0.176E-03 0.753E-05
-----------------------------------------------------------------------------------------------
-.311E+02 -.975E+01 -.177E+02 0.568E-13 -.284E-13 0.107E-13 0.311E+02 0.973E+01 0.177E+02 0.802E-03 -.334E-03 0.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54676 2.68703 4.84620 -0.267323 -0.154458 0.141263
5.38510 4.93778 3.65520 0.048690 -0.060626 0.017170
3.11339 3.59344 6.96271 0.075676 -0.452846 -0.264658
2.52540 6.12544 6.10379 0.022120 -0.076877 0.058787
3.24849 2.41227 5.81569 0.179518 0.248651 0.171006
5.84397 3.48965 4.28004 0.123482 0.150843 -0.130985
2.40182 5.02545 7.34056 -0.060173 0.219004 0.002136
5.65580 6.55968 3.57141 -0.038546 -0.009645 -0.099926
3.47643 1.11527 6.51041 -0.029697 0.051719 0.000361
2.03413 2.38137 4.95771 -0.036413 -0.002219 -0.009235
6.43344 2.67993 3.18585 0.025192 -0.040115 -0.010190
6.81528 3.72945 5.38548 0.005930 -0.016305 0.034179
0.94263 4.83247 7.55447 0.045151 0.031697 -0.040657
3.10878 5.52192 8.54985 -0.008516 -0.013123 0.058978
4.38005 7.20411 3.15736 -0.016013 0.050896 -0.020740
6.72968 6.86556 2.57708 -0.031437 -0.004136 0.071175
6.04663 7.07865 4.91792 0.032739 0.020699 0.029882
3.41310 6.48571 5.93886 -0.070380 0.056840 -0.008547
-----------------------------------------------------------------------------------
total drift: -0.020152 -0.014555 0.010902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3977902056 eV
energy without entropy= -90.4233095578 energy(sigma->0) = -90.40629666
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.234 2.974 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.247 2.939 0.011 4.197
5 0.670 0.950 0.301 1.921
6 0.670 0.963 0.314 1.947
7 0.676 0.963 0.299 1.937
8 0.687 0.980 0.204 1.872
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 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 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): 159.387
User time (sec): 158.511
System time (sec): 0.876
Elapsed time (sec): 159.449
Maximum memory used (kb): 892524.
Average memory used (kb): N/A
Minor page faults: 180320
Major page faults: 0
Voluntary context switches: 2603