./iterations/neb0_image06_iter278_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 09:28:45
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 0.469 0.252 0.488- 5 1.64 6 1.65
2 0.586 0.491 0.534- 6 1.64 8 1.66
3 0.251 0.353 0.632- 7 1.64 5 1.65
4 0.330 0.573 0.514- 7 1.65 8 1.77
5 0.324 0.225 0.559- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.608 0.340 0.473- 12 1.48 11 1.50 2 1.64 1 1.65
7 0.274 0.514 0.658- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.495 0.611 0.463- 16 1.46 17 1.52 2 1.66 4 1.77
9 0.342 0.124 0.667- 5 1.48
10 0.239 0.174 0.449- 5 1.48
11 0.638 0.354 0.326- 6 1.50
12 0.717 0.275 0.549- 6 1.48
13 0.146 0.568 0.714- 7 1.49
14 0.380 0.554 0.754- 7 1.49
15 0.403 0.785 0.492-
16 0.474 0.608 0.319- 8 1.46
17 0.596 0.724 0.473- 8 1.52
18 0.339 0.745 0.467-
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)
0.469021550 0.252252800 0.488247070
0.585951160 0.491412280 0.533771460
0.251379250 0.353497560 0.632030490
0.329520020 0.573160380 0.514140530
0.323568280 0.224542340 0.559374750
0.608378430 0.340219890 0.473089870
0.273568800 0.513978910 0.658008300
0.494677190 0.611055270 0.463196570
0.341500320 0.124096350 0.666612490
0.238792520 0.174347700 0.448564710
0.638200930 0.354077600 0.326370410
0.717384090 0.275337020 0.549461340
0.145869930 0.567969400 0.713935760
0.380066700 0.554116130 0.753591240
0.403443870 0.785463490 0.492172530
0.473715020 0.608143880 0.318818640
0.596151190 0.724204120 0.472867780
0.338896820 0.744643090 0.466804380
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)
0.46902155 0.25225280 0.48824707
0.58595116 0.49141228 0.53377146
0.25137925 0.35349756 0.63203049
0.32952002 0.57316038 0.51414053
0.32356828 0.22454234 0.55937475
0.60837843 0.34021989 0.47308987
0.27356880 0.51397891 0.65800830
0.49467719 0.61105527 0.46319657
0.34150032 0.12409635 0.66661249
0.23879252 0.17434770 0.44856471
0.63820093 0.35407760 0.32637041
0.71738409 0.27533702 0.54946134
0.14586993 0.56796940 0.71393576
0.38006670 0.55411613 0.75359124
0.40344387 0.78546349 0.49217253
0.47371502 0.60814388 0.31881864
0.59615119 0.72420412 0.47286778
0.33889682 0.74464309 0.46680438
position of ions in cartesian coordinates (Angst):
4.69021550 2.52252800 4.88247070
5.85951160 4.91412280 5.33771460
2.51379250 3.53497560 6.32030490
3.29520020 5.73160380 5.14140530
3.23568280 2.24542340 5.59374750
6.08378430 3.40219890 4.73089870
2.73568800 5.13978910 6.58008300
4.94677190 6.11055270 4.63196570
3.41500320 1.24096350 6.66612490
2.38792520 1.74347700 4.48564710
6.38200930 3.54077600 3.26370410
7.17384090 2.75337020 5.49461340
1.45869930 5.67969400 7.13935760
3.80066700 5.54116130 7.53591240
4.03443870 7.85463490 4.92172530
4.73715020 6.08143880 3.18818640
5.96151190 7.24204120 4.72867780
3.38896820 7.44643090 4.66804380
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4067 (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) : 0.3737440E+03 (-0.1431750E+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 = 1176.37330166
-Hartree energ DENC = -2969.85513923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63009007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00693022
eigenvalues EBANDS = -266.13599982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.74400088 eV
energy without entropy = 373.73707067 energy(sigma->0) = 373.74169081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3679936E+03 (-0.3555109E+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 = 1176.37330166
-Hartree energ DENC = -2969.85513923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63009007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145220
eigenvalues EBANDS = -634.12409254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.75043015 eV
energy without entropy = 5.74897795 energy(sigma->0) = 5.74994609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003788E+03 (-0.9995755E+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 = 1176.37330166
-Hartree energ DENC = -2969.85513923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63009007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02685533
eigenvalues EBANDS = -734.52826343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.62833761 eV
energy without entropy = -94.65519294 energy(sigma->0) = -94.63728939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4590313E+01 (-0.4573810E+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 = 1176.37330166
-Hartree energ DENC = -2969.85513923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63009007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02825388
eigenvalues EBANDS = -739.11997473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.21865036 eV
energy without entropy = -99.24690424 energy(sigma->0) = -99.22806832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9274707E-01 (-0.9269286E-01)
number of electron 49.9999964 magnetization
augmentation part 2.6642986 magnetization
Broyden mixing:
rms(total) = 0.22200E+01 rms(broyden)= 0.22191E+01
rms(prec ) = 0.27226E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -2969.85513923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63009007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02825248
eigenvalues EBANDS = -739.21272041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31139743 eV
energy without entropy = -99.33964992 energy(sigma->0) = -99.32081493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8386618E+01 (-0.2959960E+01)
number of electron 49.9999965 magnetization
augmentation part 2.0879705 magnetization
Broyden mixing:
rms(total) = 0.11596E+01 rms(broyden)= 0.11593E+01
rms(prec ) = 0.12921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
1.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3070.20257099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23506146
PAW double counting = 3097.28456740 -3035.59290701
entropy T*S EENTRO = 0.01435165
eigenvalues EBANDS = -635.67173483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92477946 eV
energy without entropy = -90.93913112 energy(sigma->0) = -90.92956335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8208800E+00 (-0.1666017E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0065735 magnetization
Broyden mixing:
rms(total) = 0.48059E+00 rms(broyden)= 0.48052E+00
rms(prec ) = 0.58685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.1113 1.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3095.55797262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22702935
PAW double counting = 4698.42755828 -4636.80877633
entropy T*S EENTRO = 0.01444149
eigenvalues EBANDS = -611.41463252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10389949 eV
energy without entropy = -90.11834098 energy(sigma->0) = -90.10871332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815409E+00 (-0.5862817E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0304153 magnetization
Broyden mixing:
rms(total) = 0.16052E+00 rms(broyden)= 0.16051E+00
rms(prec ) = 0.22290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
2.1750 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3111.72623250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47801392
PAW double counting = 5438.88378672 -5377.25364741
entropy T*S EENTRO = 0.01404745
eigenvalues EBANDS = -596.12677965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72235862 eV
energy without entropy = -89.73640607 energy(sigma->0) = -89.72704111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8667777E-01 (-0.1228851E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0299339 magnetization
Broyden mixing:
rms(total) = 0.43756E-01 rms(broyden)= 0.43735E-01
rms(prec ) = 0.88311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
2.3804 1.0789 1.0789 1.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3128.12425503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45777568
PAW double counting = 5717.03583417 -5655.45948976
entropy T*S EENTRO = 0.01396084
eigenvalues EBANDS = -580.56795960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63568085 eV
energy without entropy = -89.64964168 energy(sigma->0) = -89.64033446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1010780E-01 (-0.3858071E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0207420 magnetization
Broyden mixing:
rms(total) = 0.30204E-01 rms(broyden)= 0.30194E-01
rms(prec ) = 0.56140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
2.4831 2.4831 0.9641 1.1515 1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3136.94081033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80302588
PAW double counting = 5735.96080378 -5674.39506153
entropy T*S EENTRO = 0.01391551
eigenvalues EBANDS = -572.07589921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62557305 eV
energy without entropy = -89.63948856 energy(sigma->0) = -89.63021155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4177511E-02 (-0.1255592E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0283782 magnetization
Broyden mixing:
rms(total) = 0.18145E-01 rms(broyden)= 0.18135E-01
rms(prec ) = 0.34068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.6404 2.1861 1.0692 1.0692 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3139.47003860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75981028
PAW double counting = 5651.06210161 -5589.45284687
entropy T*S EENTRO = 0.01385111
eigenvalues EBANDS = -569.55108094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62975056 eV
energy without entropy = -89.64360167 energy(sigma->0) = -89.63436760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9942188E-03 (-0.3481238E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0249629 magnetization
Broyden mixing:
rms(total) = 0.97763E-02 rms(broyden)= 0.97731E-02
rms(prec ) = 0.22922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6263
3.0060 2.5334 1.4704 0.9482 1.2359 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3141.82317953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86026178
PAW double counting = 5677.53339782 -5615.93154972
entropy T*S EENTRO = 0.01387965
eigenvalues EBANDS = -567.29200763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63074478 eV
energy without entropy = -89.64462443 energy(sigma->0) = -89.63537133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4633873E-02 (-0.3052307E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0254013 magnetization
Broyden mixing:
rms(total) = 0.86588E-02 rms(broyden)= 0.86539E-02
rms(prec ) = 0.14449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
3.2768 2.3568 2.3568 0.9394 1.1324 1.1324 0.9968 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3143.75844504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86433611
PAW double counting = 5664.93656617 -5603.32011740
entropy T*S EENTRO = 0.01393072
eigenvalues EBANDS = -565.38010208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63537865 eV
energy without entropy = -89.64930938 energy(sigma->0) = -89.64002223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1968433E-02 (-0.5781651E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0252617 magnetization
Broyden mixing:
rms(total) = 0.38779E-02 rms(broyden)= 0.38767E-02
rms(prec ) = 0.82459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
4.8766 2.6359 2.1872 0.9287 1.1375 1.1519 1.1519 1.0834 1.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3144.56802397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88449480
PAW double counting = 5670.75496221 -5609.14051941
entropy T*S EENTRO = 0.01387169
eigenvalues EBANDS = -564.59058526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63734709 eV
energy without entropy = -89.65121877 energy(sigma->0) = -89.64197098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3293293E-02 (-0.7759896E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0242610 magnetization
Broyden mixing:
rms(total) = 0.37891E-02 rms(broyden)= 0.37859E-02
rms(prec ) = 0.58508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
5.6359 2.7615 2.1845 1.7333 0.9313 0.9313 1.1027 1.1027 1.0384 1.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3145.16504656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88739706
PAW double counting = 5672.53287505 -5610.92078485
entropy T*S EENTRO = 0.01385287
eigenvalues EBANDS = -563.99738681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64064038 eV
energy without entropy = -89.65449325 energy(sigma->0) = -89.64525800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1750421E-02 (-0.2472230E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0246524 magnetization
Broyden mixing:
rms(total) = 0.12387E-02 rms(broyden)= 0.12375E-02
rms(prec ) = 0.24274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
6.3770 2.9090 2.6224 1.7989 1.0816 1.0816 1.1250 1.1250 1.2637 0.9338
0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3145.20322245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88068979
PAW double counting = 5672.78562335 -5611.17275689
entropy T*S EENTRO = 0.01388887
eigenvalues EBANDS = -563.95506632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64239080 eV
energy without entropy = -89.65627967 energy(sigma->0) = -89.64702042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9605383E-03 (-0.1705479E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0247703 magnetization
Broyden mixing:
rms(total) = 0.19859E-02 rms(broyden)= 0.19849E-02
rms(prec ) = 0.26094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
7.0133 3.3725 2.5191 2.1060 1.4064 1.0419 1.0419 1.0963 1.0963 0.9161
0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3145.22006053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87949131
PAW double counting = 5673.46390137 -5611.85117621
entropy T*S EENTRO = 0.01388567
eigenvalues EBANDS = -563.93784580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64335134 eV
energy without entropy = -89.65723701 energy(sigma->0) = -89.64797990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2567128E-03 (-0.2510996E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0248716 magnetization
Broyden mixing:
rms(total) = 0.11323E-02 rms(broyden)= 0.11322E-02
rms(prec ) = 0.14912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9871
7.3481 3.7836 2.6497 2.0543 1.5812 1.0926 1.0926 0.9207 0.9207 1.1124
1.1124 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3145.16949877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87621161
PAW double counting = 5672.09676186 -5610.48372122
entropy T*S EENTRO = 0.01387770
eigenvalues EBANDS = -563.98569209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64360805 eV
energy without entropy = -89.65748575 energy(sigma->0) = -89.64823395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1394172E-03 (-0.3984998E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0247260 magnetization
Broyden mixing:
rms(total) = 0.48656E-03 rms(broyden)= 0.48504E-03
rms(prec ) = 0.67893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0047
7.5714 4.2347 2.6514 2.3308 1.6973 1.1207 1.1207 1.1229 1.1229 1.1083
1.1083 0.9430 0.9667 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3145.17789244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87710935
PAW double counting = 5672.38466962 -5610.77176066
entropy T*S EENTRO = 0.01387604
eigenvalues EBANDS = -563.97820223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64374747 eV
energy without entropy = -89.65762351 energy(sigma->0) = -89.64837282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.7526233E-04 (-0.7008167E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0247093 magnetization
Broyden mixing:
rms(total) = 0.20446E-03 rms(broyden)= 0.20436E-03
rms(prec ) = 0.29286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0173
7.8337 4.5160 2.7649 2.5848 1.8564 1.0902 1.0902 1.0618 1.0618 1.3262
1.1208 1.1208 0.9358 0.9358 0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3145.15158806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87598633
PAW double counting = 5671.92782633 -5610.31470117
entropy T*S EENTRO = 0.01388082
eigenvalues EBANDS = -564.00367984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64382273 eV
energy without entropy = -89.65770355 energy(sigma->0) = -89.64844967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2512297E-04 (-0.3090303E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0246949 magnetization
Broyden mixing:
rms(total) = 0.18283E-03 rms(broyden)= 0.18280E-03
rms(prec ) = 0.23815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
7.9415 4.7830 2.7676 2.7027 2.0992 1.7138 1.1547 1.1547 1.1554 1.1554
1.1160 1.1160 0.9769 0.9769 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3145.15300982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87623853
PAW double counting = 5671.89545497 -5610.28234788
entropy T*S EENTRO = 0.01387783
eigenvalues EBANDS = -564.00251435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64384785 eV
energy without entropy = -89.65772568 energy(sigma->0) = -89.64847380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1171124E-04 (-0.1894393E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0246946 magnetization
Broyden mixing:
rms(total) = 0.18673E-03 rms(broyden)= 0.18669E-03
rms(prec ) = 0.23596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0196
7.9876 4.9647 3.0899 2.6556 2.3307 1.8326 1.1221 1.1221 1.1361 1.1361
1.1136 1.1136 1.0462 1.0462 0.9041 0.9041 0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3145.15736559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87649235
PAW double counting = 5671.91569459 -5610.30264315
entropy T*S EENTRO = 0.01387485
eigenvalues EBANDS = -563.99836548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64385957 eV
energy without entropy = -89.65773442 energy(sigma->0) = -89.64848452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1520936E-05 (-0.6310570E-07)
number of electron 49.9999966 magnetization
augmentation part 2.0246946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.37330166
-Hartree energ DENC = -3145.15637679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87640121
PAW double counting = 5671.85351646 -5610.24043752
entropy T*S EENTRO = 0.01387686
eigenvalues EBANDS = -563.99929416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64386109 eV
energy without entropy = -89.65773794 energy(sigma->0) = -89.64848670
--------------------------------------------------------------------------------------------------------
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 -79.6693 2 -79.7107 3 -79.7044 4 -79.3893 5 -93.0687
6 -93.1588 7 -93.0607 8 -93.4748 9 -39.5656 10 -39.5654
11 -39.6389 12 -39.8200 13 -39.7821 14 -39.5333 15 -41.0593
16 -39.7876 17 -39.6575 18 -41.3632
E-fermi : -5.6014 XC(G=0): -2.5537 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2746 2.00000
2 -23.8344 2.00000
3 -23.5712 2.00000
4 -23.0595 2.00000
5 -14.1215 2.00000
6 -13.1771 2.00000
7 -12.8827 2.00000
8 -11.3379 2.00000
9 -10.5818 2.00000
10 -10.1081 2.00000
11 -9.7372 2.00000
12 -9.3461 2.00000
13 -9.0902 2.00000
14 -8.7030 2.00000
15 -8.5148 2.00000
16 -8.3812 2.00000
17 -7.9867 2.00000
18 -7.6724 2.00000
19 -7.3276 2.00000
20 -7.0609 2.00000
21 -6.7404 2.00000
22 -6.4208 2.00000
23 -6.2437 2.00005
24 -6.0490 2.00688
25 -5.7623 1.98255
26 -0.1919 0.00000
27 0.0694 0.00000
28 0.4207 0.00000
29 0.5053 0.00000
30 0.6844 0.00000
31 1.0305 0.00000
32 1.4114 0.00000
33 1.5511 0.00000
34 1.6718 0.00000
35 1.7369 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2752 2.00000
2 -23.8348 2.00000
3 -23.5716 2.00000
4 -23.0599 2.00000
5 -14.1217 2.00000
6 -13.1774 2.00000
7 -12.8830 2.00000
8 -11.3381 2.00000
9 -10.5819 2.00000
10 -10.1082 2.00000
11 -9.7375 2.00000
12 -9.3450 2.00000
13 -9.0952 2.00000
14 -8.7037 2.00000
15 -8.5157 2.00000
16 -8.3793 2.00000
17 -7.9869 2.00000
18 -7.6730 2.00000
19 -7.3281 2.00000
20 -7.0626 2.00000
21 -6.7409 2.00000
22 -6.4217 2.00000
23 -6.2447 2.00005
24 -6.0493 2.00685
25 -5.7647 1.98829
26 -0.1779 0.00000
27 0.1166 0.00000
28 0.4014 0.00000
29 0.6539 0.00000
30 0.6961 0.00000
31 0.9846 0.00000
32 1.2207 0.00000
33 1.5776 0.00000
34 1.6886 0.00000
35 1.7304 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2751 2.00000
2 -23.8349 2.00000
3 -23.5718 2.00000
4 -23.0598 2.00000
5 -14.1193 2.00000
6 -13.1829 2.00000
7 -12.8832 2.00000
8 -11.3295 2.00000
9 -10.5759 2.00000
10 -10.1202 2.00000
11 -9.7383 2.00000
12 -9.3604 2.00000
13 -9.0890 2.00000
14 -8.7054 2.00000
15 -8.5098 2.00000
16 -8.3617 2.00000
17 -7.9918 2.00000
18 -7.6732 2.00000
19 -7.3298 2.00000
20 -7.0633 2.00000
21 -6.7373 2.00000
22 -6.4208 2.00000
23 -6.2523 2.00004
24 -6.0486 2.00693
25 -5.7687 1.99762
26 -0.1445 0.00000
27 0.1735 0.00000
28 0.4055 0.00000
29 0.5540 0.00000
30 0.8929 0.00000
31 0.9723 0.00000
32 1.0812 0.00000
33 1.2918 0.00000
34 1.7246 0.00000
35 1.7834 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2751 2.00000
2 -23.8348 2.00000
3 -23.5717 2.00000
4 -23.0599 2.00000
5 -14.1217 2.00000
6 -13.1774 2.00000
7 -12.8830 2.00000
8 -11.3383 2.00000
9 -10.5821 2.00000
10 -10.1083 2.00000
11 -9.7377 2.00000
12 -9.3465 2.00000
13 -9.0905 2.00000
14 -8.7036 2.00000
15 -8.5154 2.00000
16 -8.3814 2.00000
17 -7.9875 2.00000
18 -7.6732 2.00000
19 -7.3282 2.00000
20 -7.0620 2.00000
21 -6.7411 2.00000
22 -6.4203 2.00000
23 -6.2453 2.00005
24 -6.0500 2.00675
25 -5.7640 1.98666
26 -0.1771 0.00000
27 0.0977 0.00000
28 0.5075 0.00000
29 0.5236 0.00000
30 0.6756 0.00000
31 0.8622 0.00000
32 1.3622 0.00000
33 1.4706 0.00000
34 1.6308 0.00000
35 1.8331 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2750 2.00000
2 -23.8349 2.00000
3 -23.5717 2.00000
4 -23.0598 2.00000
5 -14.1193 2.00000
6 -13.1829 2.00000
7 -12.8832 2.00000
8 -11.3292 2.00000
9 -10.5756 2.00000
10 -10.1199 2.00000
11 -9.7383 2.00000
12 -9.3588 2.00000
13 -9.0936 2.00000
14 -8.7056 2.00000
15 -8.5101 2.00000
16 -8.3597 2.00000
17 -7.9913 2.00000
18 -7.6729 2.00000
19 -7.3295 2.00000
20 -7.0638 2.00000
21 -6.7372 2.00000
22 -6.4210 2.00000
23 -6.2526 2.00004
24 -6.0483 2.00697
25 -5.7700 2.00059
26 -0.1451 0.00000
27 0.2751 0.00000
28 0.3798 0.00000
29 0.6888 0.00000
30 0.7974 0.00000
31 1.0451 0.00000
32 1.2056 0.00000
33 1.3334 0.00000
34 1.4412 0.00000
35 1.6556 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2750 2.00000
2 -23.8349 2.00000
3 -23.5718 2.00000
4 -23.0599 2.00000
5 -14.1193 2.00000
6 -13.1829 2.00000
7 -12.8832 2.00000
8 -11.3295 2.00000
9 -10.5760 2.00000
10 -10.1201 2.00000
11 -9.7385 2.00000
12 -9.3604 2.00000
13 -9.0890 2.00000
14 -8.7054 2.00000
15 -8.5099 2.00000
16 -8.3613 2.00000
17 -7.9919 2.00000
18 -7.6730 2.00000
19 -7.3296 2.00000
20 -7.0634 2.00000
21 -6.7373 2.00000
22 -6.4198 2.00000
23 -6.2531 2.00004
24 -6.0491 2.00686
25 -5.7692 1.99870
26 -0.1555 0.00000
27 0.2106 0.00000
28 0.5438 0.00000
29 0.5651 0.00000
30 0.8222 0.00000
31 0.9507 0.00000
32 1.0952 0.00000
33 1.2721 0.00000
34 1.5717 0.00000
35 1.6408 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2751 2.00000
2 -23.8348 2.00000
3 -23.5716 2.00000
4 -23.0599 2.00000
5 -14.1217 2.00000
6 -13.1774 2.00000
7 -12.8830 2.00000
8 -11.3380 2.00000
9 -10.5818 2.00000
10 -10.1081 2.00000
11 -9.7377 2.00000
12 -9.3450 2.00000
13 -9.0951 2.00000
14 -8.7037 2.00000
15 -8.5158 2.00000
16 -8.3794 2.00000
17 -7.9867 2.00000
18 -7.6728 2.00000
19 -7.3278 2.00000
20 -7.0627 2.00000
21 -6.7410 2.00000
22 -6.4206 2.00000
23 -6.2454 2.00005
24 -6.0499 2.00676
25 -5.7652 1.98965
26 -0.1863 0.00000
27 0.1315 0.00000
28 0.4765 0.00000
29 0.6644 0.00000
30 0.7856 0.00000
31 0.9272 0.00000
32 1.2896 0.00000
33 1.4026 0.00000
34 1.5312 0.00000
35 1.6853 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2747 2.00000
2 -23.8345 2.00000
3 -23.5713 2.00000
4 -23.0595 2.00000
5 -14.1191 2.00000
6 -13.1827 2.00000
7 -12.8831 2.00000
8 -11.3288 2.00000
9 -10.5752 2.00000
10 -10.1195 2.00000
11 -9.7382 2.00000
12 -9.3584 2.00000
13 -9.0933 2.00000
14 -8.7052 2.00000
15 -8.5097 2.00000
16 -8.3591 2.00000
17 -7.9908 2.00000
18 -7.6720 2.00000
19 -7.3288 2.00000
20 -7.0634 2.00000
21 -6.7367 2.00000
22 -6.4195 2.00000
23 -6.2525 2.00004
24 -6.0482 2.00699
25 -5.7700 2.00056
26 -0.1663 0.00000
27 0.2877 0.00000
28 0.4663 0.00000
29 0.7073 0.00000
30 0.8791 0.00000
31 1.0118 0.00000
32 1.2670 0.00000
33 1.3749 0.00000
34 1.4216 0.00000
35 1.4908 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
13.678 -16.759 -0.028 -0.028 0.004 0.036 0.035 -0.005
-16.759 20.564 0.036 0.036 -0.005 -0.046 -0.045 0.006
-0.028 0.036 -10.248 0.008 -0.051 12.659 -0.011 0.068
-0.028 0.036 0.008 -10.234 0.045 -0.011 12.640 -0.060
0.004 -0.005 -0.051 0.045 -10.353 0.068 -0.060 12.799
0.036 -0.046 12.659 -0.011 0.068 -15.556 0.014 -0.091
0.035 -0.045 -0.011 12.640 -0.060 0.014 -15.531 0.081
-0.005 0.006 0.068 -0.060 12.799 -0.091 0.081 -15.744
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.097 0.094 -0.018 0.039 0.038 -0.007
0.571 0.139 0.093 0.091 -0.012 0.018 0.017 -0.003
0.097 0.093 2.267 -0.029 0.111 0.282 -0.013 0.072
0.094 0.091 -0.029 2.255 -0.075 -0.013 0.265 -0.059
-0.018 -0.012 0.111 -0.075 2.480 0.072 -0.059 0.427
0.039 0.018 0.282 -0.013 0.072 0.040 -0.004 0.021
0.038 0.017 -0.013 0.265 -0.059 -0.004 0.036 -0.016
-0.007 -0.003 0.072 -0.059 0.427 0.021 -0.016 0.082
------------------------ 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 643.17952 1155.45245 -622.26084 29.46618 -42.39270 -497.88403
Hartree 1243.12758 1628.01594 274.01294 13.06971 -38.29322 -325.53082
E(xc) -203.99236 -203.72140 -204.94320 0.02341 0.00923 -0.40904
Local -2456.97943 -3345.94941 -245.59290 -41.56335 84.15180 810.55044
n-local 15.64126 13.96166 16.97918 0.95906 -0.54171 0.33783
augment 6.82114 7.11418 7.66379 -0.17311 -0.13452 0.39105
Kinetic 737.59532 739.93513 763.89428 -3.80553 -3.67079 13.97866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0738975 2.3416231 -2.7136886 -2.0236185 -0.8719063 1.4340819
in kB -11.3336382 3.7516955 -4.3478104 -3.2421957 -1.3969485 2.2976535
external PRESSURE = -3.9765843 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
-----------------------------------------------------------------------------------------------
-.500E+02 0.179E+03 0.887E+02 0.515E+02 -.191E+03 -.100E+03 -.117E+01 0.119E+02 0.116E+02 0.751E-04 -.346E-03 -.161E-03
-.200E+03 -.722E+02 -.865E+02 0.213E+03 0.797E+02 0.110E+03 -.136E+02 -.756E+01 -.241E+02 -.184E-03 0.901E-04 -.303E-03
0.182E+03 0.824E+02 -.121E+03 -.201E+03 -.890E+02 0.129E+03 0.187E+02 0.643E+01 -.813E+01 -.150E-03 0.401E-04 0.182E-03
0.136E+03 -.124E+03 0.906E+02 -.148E+03 0.127E+03 -.111E+03 0.138E+02 -.404E+01 0.205E+02 0.392E-04 0.351E-03 -.488E-04
0.807E+02 0.162E+03 -.692E+01 -.822E+02 -.166E+03 0.689E+01 0.141E+01 0.382E+01 -.630E-01 0.245E-04 0.504E-04 0.522E-04
-.168E+03 0.802E+02 0.675E+02 0.170E+03 -.800E+02 -.686E+02 -.288E+01 -.630E+00 0.841E+00 -.371E-04 -.498E-03 -.187E-03
0.912E+02 -.903E+02 -.157E+03 -.894E+02 0.924E+02 0.159E+03 -.151E+01 -.204E+01 -.243E+01 -.697E-04 -.169E-03 0.830E-04
-.553E+02 -.147E+03 0.853E+02 0.612E+02 0.146E+03 -.925E+02 -.656E+01 0.433E+00 0.751E+01 -.273E-03 0.357E-03 -.250E-03
0.237E+01 0.409E+02 -.348E+02 -.195E+01 -.433E+02 0.372E+02 -.380E+00 0.216E+01 -.234E+01 -.509E-05 -.195E-04 0.263E-05
0.340E+02 0.287E+02 0.335E+02 -.360E+02 -.298E+02 -.358E+02 0.179E+01 0.109E+01 0.243E+01 0.238E-04 -.173E-04 0.372E-05
-.253E+02 0.619E+01 0.506E+02 0.259E+02 -.605E+01 -.534E+02 -.602E+00 -.297E+00 0.302E+01 0.408E-05 -.337E-04 -.290E-04
-.436E+02 0.253E+02 -.170E+02 0.460E+02 -.268E+02 0.187E+02 -.238E+01 0.141E+01 -.168E+01 0.410E-05 -.239E-04 -.109E-04
0.412E+02 -.225E+02 -.280E+02 -.439E+02 0.236E+02 0.288E+02 0.266E+01 -.111E+01 -.128E+01 0.272E-04 -.126E-04 0.225E-04
-.167E+02 -.201E+02 -.518E+02 0.190E+02 0.206E+02 0.542E+02 -.225E+01 -.918E+00 -.199E+01 -.277E-04 0.147E-04 0.199E-04
-.962E+01 -.461E+02 -.276E+01 0.119E+02 0.492E+02 0.363E+01 -.320E+01 -.260E+01 -.151E+01 -.231E-04 -.370E-05 -.246E-04
-.205E+01 -.146E+02 0.567E+02 0.153E+01 0.143E+02 -.605E+02 0.486E+00 -.112E-01 0.330E+01 -.122E-04 0.402E-04 0.147E-05
-.340E+02 -.403E+02 0.542E+01 0.354E+02 0.423E+02 -.473E+01 -.208E+01 -.209E+01 -.206E-01 -.692E-04 0.313E-04 -.398E-04
0.302E+02 -.367E+02 0.199E+02 -.332E+02 0.360E+02 -.210E+02 0.388E+01 0.209E+01 0.128E+01 0.352E-04 0.166E-04 -.331E-05
-----------------------------------------------------------------------------------------------
-.610E+01 -.811E+01 -.700E+01 0.568E-13 -.711E-14 -.568E-13 0.609E+01 0.807E+01 0.699E+01 -.617E-03 -.133E-03 -.690E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69022 2.52253 4.88247 0.354295 0.320642 0.100186
5.85951 4.91412 5.33771 -0.125989 -0.020029 -0.226344
2.51379 3.53498 6.32030 0.123165 -0.132755 0.204879
3.29520 5.73160 5.14141 1.154866 -0.177916 0.047588
3.23568 2.24542 5.59375 -0.027044 -0.271396 -0.085679
6.08378 3.40220 4.73090 -0.318849 -0.403785 -0.225940
2.73569 5.13979 6.58008 0.329064 0.052761 -0.033158
4.94677 6.11055 4.63197 -0.662694 -0.204407 0.264757
3.41500 1.24096 6.66612 0.039978 -0.155298 0.075506
2.38793 1.74348 4.48565 -0.201587 0.024986 0.046363
6.38201 3.54078 3.26370 -0.004760 -0.155767 0.225043
7.17384 2.75337 5.49461 0.056758 -0.037955 0.025601
1.45870 5.67969 7.13936 -0.009661 0.014627 -0.466244
3.80067 5.54116 7.53591 0.083188 -0.354900 0.324680
4.03444 7.85463 4.92173 -0.910870 0.550433 -0.640420
4.73715 6.08144 3.18819 -0.038778 -0.321603 -0.549156
5.96151 7.24204 4.72868 -0.651234 -0.068636 0.670488
3.38897 7.44643 4.66804 0.810152 1.340995 0.241848
-----------------------------------------------------------------------------------
total drift: -0.016568 -0.037567 -0.011324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6438610862 eV
energy without entropy= -89.6577379416 energy(sigma->0) = -89.64848670
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.971 0.005 4.211
2 1.247 2.949 0.007 4.203
3 1.238 2.969 0.005 4.212
4 1.249 2.924 0.006 4.179
5 0.673 0.956 0.308 1.936
6 0.675 0.955 0.301 1.930
7 0.673 0.963 0.302 1.938
8 0.668 0.907 0.268 1.843
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.150 0.001 0.000 0.151
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.157
16 0.156 0.001 0.000 0.156
17 0.147 0.001 0.000 0.148
18 0.144 0.002 0.000 0.145
--------------------------------------------------
tot 9.17 15.60 1.20 25.98
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 162.125
User time (sec): 161.245
System time (sec): 0.880
Elapsed time (sec): 162.346
Maximum memory used (kb): 896976.
Average memory used (kb): N/A
Minor page faults: 139615
Major page faults: 0
Voluntary context switches: 3909