./iterations/neb0_image01_iter64_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:27:50
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 0.468 0.240 0.472- 5 1.64 6 1.64
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.333 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.619- 18 0.98 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.515 0.722- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.642- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.683 0.356 0.551- 6 1.49
13 0.120 0.490 0.746- 7 1.49
14 0.341 0.546 0.847- 7 1.49
15 0.387 0.670 0.346- 8 1.49
16 0.619 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.348 0.702 0.620- 4 0.98
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)
0.467860410 0.240414800 0.472466380
0.551621050 0.475122980 0.368071190
0.332678130 0.379747720 0.658542270
0.269080310 0.643701290 0.619266920
0.328428730 0.248801220 0.559149600
0.598455490 0.331277960 0.430738730
0.264577990 0.515332360 0.722364150
0.529858040 0.637941510 0.374393400
0.319409540 0.125496190 0.642013410
0.213086210 0.260140380 0.465369900
0.671100720 0.256907400 0.324779300
0.682573620 0.356103920 0.551452950
0.119999630 0.490464040 0.746039530
0.340967140 0.545505700 0.846725420
0.387362220 0.669980030 0.345522070
0.618828380 0.702724870 0.274077500
0.566201470 0.690848300 0.510145110
0.347997100 0.702007300 0.619940160
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)
0.46786041 0.24041480 0.47246638
0.55162105 0.47512298 0.36807119
0.33267813 0.37974772 0.65854227
0.26908031 0.64370129 0.61926692
0.32842873 0.24880122 0.55914960
0.59845549 0.33127796 0.43073873
0.26457799 0.51533236 0.72236415
0.52985804 0.63794151 0.37439340
0.31940954 0.12549619 0.64201341
0.21308621 0.26014038 0.46536990
0.67110072 0.25690740 0.32477930
0.68257362 0.35610392 0.55145295
0.11999963 0.49046404 0.74603953
0.34096714 0.54550570 0.84672542
0.38736222 0.66998003 0.34552207
0.61882838 0.70272487 0.27407750
0.56620147 0.69084830 0.51014511
0.34799710 0.70200730 0.61994016
position of ions in cartesian coordinates (Angst):
4.67860410 2.40414800 4.72466380
5.51621050 4.75122980 3.68071190
3.32678130 3.79747720 6.58542270
2.69080310 6.43701290 6.19266920
3.28428730 2.48801220 5.59149600
5.98455490 3.31277960 4.30738730
2.64577990 5.15332360 7.22364150
5.29858040 6.37941510 3.74393400
3.19409540 1.25496190 6.42013410
2.13086210 2.60140380 4.65369900
6.71100720 2.56907400 3.24779300
6.82573620 3.56103920 5.51452950
1.19999630 4.90464040 7.46039530
3.40967140 5.45505700 8.46725420
3.87362220 6.69980030 3.45522070
6.18828380 7.02724870 2.74077500
5.66201470 6.90848300 5.10145110
3.47997100 7.02007300 6.19940160
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
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) : 0.3664152E+03 (-0.1429534E+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 = 875.79280537
-Hartree energ DENC = -2670.76334207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85843862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00581456
eigenvalues EBANDS = -271.19173436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.41517100 eV
energy without entropy = 366.42098556 energy(sigma->0) = 366.41710918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629967E+03 (-0.3495568E+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 = 875.79280537
-Hartree energ DENC = -2670.76334207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85843862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226730
eigenvalues EBANDS = -634.19650340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41848382 eV
energy without entropy = 3.41621651 energy(sigma->0) = 3.41772805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9917239E+02 (-0.9883177E+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 = 875.79280537
-Hartree energ DENC = -2670.76334207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85843862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02032414
eigenvalues EBANDS = -733.38695217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75390812 eV
energy without entropy = -95.77423226 energy(sigma->0) = -95.76068283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4419052E+01 (-0.4409853E+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 = 875.79280537
-Hartree energ DENC = -2670.76334207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85843862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02618531
eigenvalues EBANDS = -737.81186511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17295989 eV
energy without entropy = -100.19914520 energy(sigma->0) = -100.18168833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8782390E-01 (-0.8777186E-01)
number of electron 50.0000125 magnetization
augmentation part 2.6688340 magnetization
Broyden mixing:
rms(total) = 0.22200E+01 rms(broyden)= 0.22190E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2670.76334207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85843862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02575729
eigenvalues EBANDS = -737.89926100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26078379 eV
energy without entropy = -100.28654108 energy(sigma->0) = -100.26936956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8589229E+01 (-0.3112783E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1051349 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2773.56270687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60447851
PAW double counting = 3104.15260985 -3042.56190681
entropy T*S EENTRO = 0.01809513
eigenvalues EBANDS = -631.75008128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67155491 eV
energy without entropy = -91.68965004 energy(sigma->0) = -91.67758662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8117749E+00 (-0.1812596E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0198769 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00
rms(prec ) = 0.59014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.1350 1.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2799.49698395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67480342
PAW double counting = 4722.16909283 -4660.68519265
entropy T*S EENTRO = 0.01709115
eigenvalues EBANDS = -606.96654737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85978000 eV
energy without entropy = -90.87687115 energy(sigma->0) = -90.86547705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3812036E+00 (-0.5601323E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0426330 magnetization
Broyden mixing:
rms(total) = 0.16742E+00 rms(broyden)= 0.16741E+00
rms(prec ) = 0.22783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2073 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2814.58137832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91940171
PAW double counting = 5441.39015175 -5379.90850306
entropy T*S EENTRO = 0.01668391
eigenvalues EBANDS = -592.74288897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47857640 eV
energy without entropy = -90.49526032 energy(sigma->0) = -90.48413771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8461141E-01 (-0.1369067E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0460421 magnetization
Broyden mixing:
rms(total) = 0.43038E-01 rms(broyden)= 0.43014E-01
rms(prec ) = 0.85280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
2.3619 1.1097 1.1097 1.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2830.58196922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94733553
PAW double counting = 5750.03245236 -5688.60546896
entropy T*S EENTRO = 0.01650587
eigenvalues EBANDS = -577.63077715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39396500 eV
energy without entropy = -90.41047087 energy(sigma->0) = -90.39946695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5653847E-02 (-0.4498943E-02)
number of electron 50.0000106 magnetization
augmentation part 2.0351168 magnetization
Broyden mixing:
rms(total) = 0.31502E-01 rms(broyden)= 0.31489E-01
rms(prec ) = 0.53978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.2712 2.2712 0.8976 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2839.15903185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30636588
PAW double counting = 5784.23528286 -5722.82232087
entropy T*S EENTRO = 0.01627117
eigenvalues EBANDS = -569.39283490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38831115 eV
energy without entropy = -90.40458232 energy(sigma->0) = -90.39373487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3706501E-02 (-0.6608033E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0368200 magnetization
Broyden mixing:
rms(total) = 0.15270E-01 rms(broyden)= 0.15268E-01
rms(prec ) = 0.33562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
2.6768 1.9698 1.0783 1.0783 1.2173 1.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2840.41054839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27312938
PAW double counting = 5735.53303471 -5674.08957228
entropy T*S EENTRO = 0.01613720
eigenvalues EBANDS = -568.14215483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39201765 eV
energy without entropy = -90.40815485 energy(sigma->0) = -90.39739672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3446111E-02 (-0.6927857E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0413807 magnetization
Broyden mixing:
rms(total) = 0.12360E-01 rms(broyden)= 0.12350E-01
rms(prec ) = 0.22849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.6604 2.5929 0.9538 1.1313 1.1313 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2842.72388538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33721282
PAW double counting = 5730.64314529 -5669.18550165
entropy T*S EENTRO = 0.01604014
eigenvalues EBANDS = -565.91043155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39546376 eV
energy without entropy = -90.41150390 energy(sigma->0) = -90.40081047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2911399E-02 (-0.1165038E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0409504 magnetization
Broyden mixing:
rms(total) = 0.79249E-02 rms(broyden)= 0.79243E-02
rms(prec ) = 0.14836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
3.4605 2.5070 2.0420 0.9244 1.0857 1.0857 1.1074 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2843.63693099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32170414
PAW double counting = 5710.04135802 -5648.57981743
entropy T*S EENTRO = 0.01603108
eigenvalues EBANDS = -564.98867655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39837516 eV
energy without entropy = -90.41440624 energy(sigma->0) = -90.40371886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2871858E-02 (-0.1655329E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0390943 magnetization
Broyden mixing:
rms(total) = 0.59715E-02 rms(broyden)= 0.59675E-02
rms(prec ) = 0.94675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7279
4.4043 2.5883 2.2627 1.1439 1.1439 1.0820 0.9117 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.09313514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35859880
PAW double counting = 5722.59331372 -5661.13339786
entropy T*S EENTRO = 0.01598985
eigenvalues EBANDS = -563.57057296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40124702 eV
energy without entropy = -90.41723687 energy(sigma->0) = -90.40657697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2269960E-02 (-0.4760299E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0381707 magnetization
Broyden mixing:
rms(total) = 0.41538E-02 rms(broyden)= 0.41522E-02
rms(prec ) = 0.61475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
5.0756 2.6574 2.3252 1.0572 1.0572 1.3292 1.0821 1.0821 0.8928 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.56618420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36853070
PAW double counting = 5725.97301668 -5664.51572723
entropy T*S EENTRO = 0.01594762
eigenvalues EBANDS = -563.10705711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40351698 eV
energy without entropy = -90.41946460 energy(sigma->0) = -90.40883285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1081644E-02 (-0.5112724E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0395861 magnetization
Broyden mixing:
rms(total) = 0.33413E-02 rms(broyden)= 0.33383E-02
rms(prec ) = 0.47379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
5.6731 2.9063 2.6089 1.6631 1.1184 1.1184 1.0416 1.0416 0.8781 0.9731
0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.57166754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36070720
PAW double counting = 5722.68705274 -5661.22648910
entropy T*S EENTRO = 0.01593387
eigenvalues EBANDS = -563.09809236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40459862 eV
energy without entropy = -90.42053249 energy(sigma->0) = -90.40990991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 737
total energy-change (2. order) :-0.9333476E-03 (-0.1758780E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0398679 magnetization
Broyden mixing:
rms(total) = 0.19766E-02 rms(broyden)= 0.19758E-02
rms(prec ) = 0.26056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
6.3203 2.9887 2.4912 2.0047 0.9766 0.9766 1.1158 1.1158 0.9947 0.9947
0.9729 0.8528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.63513138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35886981
PAW double counting = 5723.53747906 -5662.07664218
entropy T*S EENTRO = 0.01594155
eigenvalues EBANDS = -563.03400541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40553197 eV
energy without entropy = -90.42147352 energy(sigma->0) = -90.41084582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2038883E-03 (-0.5101419E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0398794 magnetization
Broyden mixing:
rms(total) = 0.13584E-02 rms(broyden)= 0.13580E-02
rms(prec ) = 0.18140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8892
6.6727 3.4675 2.4908 2.2999 1.5067 1.1214 1.1214 1.0724 1.0724 0.9073
0.9073 0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.57498332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35488134
PAW double counting = 5722.72799402 -5661.26653203
entropy T*S EENTRO = 0.01594014
eigenvalues EBANDS = -563.09099257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40573586 eV
energy without entropy = -90.42167600 energy(sigma->0) = -90.41104924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.2420590E-03 (-0.4653788E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0394688 magnetization
Broyden mixing:
rms(total) = 0.43137E-03 rms(broyden)= 0.43032E-03
rms(prec ) = 0.64320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
7.3461 3.9713 2.6463 2.3201 1.6389 0.9660 0.9660 1.1136 1.1136 1.0585
1.0585 0.9948 0.8842 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.59746699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35631033
PAW double counting = 5724.40860816 -5662.94770506
entropy T*S EENTRO = 0.01593617
eigenvalues EBANDS = -563.06961709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40597792 eV
energy without entropy = -90.42191409 energy(sigma->0) = -90.41128997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5735989E-04 (-0.4792700E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0394306 magnetization
Broyden mixing:
rms(total) = 0.38742E-03 rms(broyden)= 0.38735E-03
rms(prec ) = 0.51716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
7.5188 4.2308 2.6288 2.3813 2.0163 0.9739 0.9739 1.1453 1.1453 1.1954
1.1954 1.0090 1.0090 0.9063 0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.58409484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35589212
PAW double counting = 5724.53904701 -5663.07818705
entropy T*S EENTRO = 0.01593418
eigenvalues EBANDS = -563.08258326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40603528 eV
energy without entropy = -90.42196946 energy(sigma->0) = -90.41134667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.4434643E-04 (-0.6487140E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0394468 magnetization
Broyden mixing:
rms(total) = 0.15021E-03 rms(broyden)= 0.15006E-03
rms(prec ) = 0.19654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0071
7.7718 4.7659 2.7660 2.7660 2.0851 1.7806 0.9734 0.9734 1.1374 1.1374
1.1158 1.1158 0.9592 0.9592 0.9028 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.57405650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35565650
PAW double counting = 5724.11970811 -5662.65889116
entropy T*S EENTRO = 0.01593240
eigenvalues EBANDS = -563.09238554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40607962 eV
energy without entropy = -90.42201202 energy(sigma->0) = -90.41139042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1393863E-04 (-0.2890409E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0395005 magnetization
Broyden mixing:
rms(total) = 0.14486E-03 rms(broyden)= 0.14474E-03
rms(prec ) = 0.18690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
7.8295 4.8679 2.7863 2.7863 1.9601 1.9601 0.9773 0.9773 1.1546 1.1546
1.1334 1.1334 0.9842 0.9842 0.9110 0.9110 0.8379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.56746743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35526631
PAW double counting = 5723.67877438 -5662.21792326
entropy T*S EENTRO = 0.01593183
eigenvalues EBANDS = -563.09863195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40609356 eV
energy without entropy = -90.42202539 energy(sigma->0) = -90.41140417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1516029E-05 (-0.4476442E-07)
number of electron 50.0000106 magnetization
augmentation part 2.0395005 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.79280537
-Hartree energ DENC = -2845.56957593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35535799
PAW double counting = 5723.71130492 -5662.25048370
entropy T*S EENTRO = 0.01593176
eigenvalues EBANDS = -563.09658668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40609508 eV
energy without entropy = -90.42202684 energy(sigma->0) = -90.41140567
--------------------------------------------------------------------------------------------------------
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 -79.6575 2 -79.6966 3 -79.6620 4 -79.6612 5 -93.1284
6 -93.0943 7 -92.9805 8 -92.8089 9 -39.6680 10 -39.6464
11 -39.6400 12 -39.6211 13 -39.6034 14 -39.6213 15 -39.7179
16 -39.7203 17 -39.8351 18 -43.8522
E-fermi : -5.7797 XC(G=0): -2.6523 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2028 2.00000
2 -24.0066 2.00000
3 -23.6588 2.00000
4 -23.3284 2.00000
5 -14.0592 2.00000
6 -13.4377 2.00000
7 -12.5869 2.00000
8 -11.5654 2.00000
9 -10.5476 2.00000
10 -9.7817 2.00000
11 -9.4419 2.00000
12 -9.3200 2.00000
13 -8.9862 2.00000
14 -8.6114 2.00000
15 -8.4589 2.00000
16 -8.2112 2.00000
17 -7.8774 2.00000
18 -7.6893 2.00000
19 -7.0989 2.00000
20 -6.9374 2.00000
21 -6.7312 2.00000
22 -6.5241 2.00000
23 -6.3415 2.00052
24 -6.1902 2.01343
25 -5.9429 1.98814
26 -0.0038 0.00000
27 0.0236 0.00000
28 0.5564 0.00000
29 0.6336 0.00000
30 0.7228 0.00000
31 1.1430 0.00000
32 1.3741 0.00000
33 1.5083 0.00000
34 1.6259 0.00000
35 1.7152 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2034 2.00000
2 -24.0072 2.00000
3 -23.6593 2.00000
4 -23.3289 2.00000
5 -14.0594 2.00000
6 -13.4379 2.00000
7 -12.5874 2.00000
8 -11.5658 2.00000
9 -10.5472 2.00000
10 -9.7816 2.00000
11 -9.4439 2.00000
12 -9.3208 2.00000
13 -8.9861 2.00000
14 -8.6119 2.00000
15 -8.4587 2.00000
16 -8.2112 2.00000
17 -7.8786 2.00000
18 -7.6898 2.00000
19 -7.1013 2.00000
20 -6.9390 2.00000
21 -6.7320 2.00000
22 -6.5250 2.00000
23 -6.3435 2.00050
24 -6.1860 2.01441
25 -5.9469 1.99742
26 0.0281 0.00000
27 0.1277 0.00000
28 0.5568 0.00000
29 0.6708 0.00000
30 0.7711 0.00000
31 0.9418 0.00000
32 1.2766 0.00000
33 1.4492 0.00000
34 1.6592 0.00000
35 1.6963 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2033 2.00000
2 -24.0071 2.00000
3 -23.6592 2.00000
4 -23.3289 2.00000
5 -14.0589 2.00000
6 -13.4376 2.00000
7 -12.5891 2.00000
8 -11.5662 2.00000
9 -10.5450 2.00000
10 -9.7817 2.00000
11 -9.4419 2.00000
12 -9.3230 2.00000
13 -8.9858 2.00000
14 -8.6107 2.00000
15 -8.4633 2.00000
16 -8.2131 2.00000
17 -7.8805 2.00000
18 -7.6891 2.00000
19 -7.0979 2.00000
20 -6.9391 2.00000
21 -6.7290 2.00000
22 -6.5284 2.00000
23 -6.3393 2.00055
24 -6.1907 2.01331
25 -5.9372 1.97364
26 -0.0174 0.00000
27 0.0580 0.00000
28 0.5061 0.00000
29 0.6622 0.00000
30 0.9460 0.00000
31 0.9824 0.00000
32 1.1256 0.00000
33 1.5049 0.00000
34 1.5682 0.00000
35 1.7068 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2034 2.00000
2 -24.0071 2.00000
3 -23.6593 2.00000
4 -23.3288 2.00000
5 -14.0595 2.00000
6 -13.4377 2.00000
7 -12.5874 2.00000
8 -11.5662 2.00000
9 -10.5474 2.00000
10 -9.7824 2.00000
11 -9.4435 2.00000
12 -9.3203 2.00000
13 -8.9858 2.00000
14 -8.6110 2.00000
15 -8.4593 2.00000
16 -8.2121 2.00000
17 -7.8784 2.00000
18 -7.6901 2.00000
19 -7.1009 2.00000
20 -6.9359 2.00000
21 -6.7314 2.00000
22 -6.5253 2.00000
23 -6.3433 2.00050
24 -6.1911 2.01323
25 -5.9440 1.99089
26 0.0352 0.00000
27 0.1275 0.00000
28 0.4788 0.00000
29 0.6935 0.00000
30 0.7612 0.00000
31 1.0134 0.00000
32 1.2354 0.00000
33 1.4384 0.00000
34 1.5865 0.00000
35 1.7196 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2034 2.00000
2 -24.0071 2.00000
3 -23.6593 2.00000
4 -23.3288 2.00000
5 -14.0589 2.00000
6 -13.4376 2.00000
7 -12.5892 2.00000
8 -11.5659 2.00000
9 -10.5442 2.00000
10 -9.7813 2.00000
11 -9.4435 2.00000
12 -9.3233 2.00000
13 -8.9853 2.00000
14 -8.6105 2.00000
15 -8.4628 2.00000
16 -8.2124 2.00000
17 -7.8810 2.00000
18 -7.6890 2.00000
19 -7.0998 2.00000
20 -6.9398 2.00000
21 -6.7289 2.00000
22 -6.5287 2.00000
23 -6.3407 2.00053
24 -6.1856 2.01451
25 -5.9405 1.98227
26 0.0102 0.00000
27 0.1291 0.00000
28 0.5838 0.00000
29 0.7116 0.00000
30 0.8392 0.00000
31 1.0289 0.00000
32 1.1977 0.00000
33 1.3060 0.00000
34 1.5433 0.00000
35 1.5671 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2032 2.00000
2 -24.0070 2.00000
3 -23.6593 2.00000
4 -23.3290 2.00000
5 -14.0590 2.00000
6 -13.4374 2.00000
7 -12.5893 2.00000
8 -11.5663 2.00000
9 -10.5445 2.00000
10 -9.7822 2.00000
11 -9.4430 2.00000
12 -9.3229 2.00000
13 -8.9849 2.00000
14 -8.6097 2.00000
15 -8.4634 2.00000
16 -8.2134 2.00000
17 -7.8810 2.00000
18 -7.6895 2.00000
19 -7.0991 2.00000
20 -6.9369 2.00000
21 -6.7284 2.00000
22 -6.5290 2.00000
23 -6.3404 2.00054
24 -6.1907 2.01332
25 -5.9370 1.97325
26 0.0526 0.00000
27 0.1056 0.00000
28 0.4920 0.00000
29 0.7010 0.00000
30 0.8244 0.00000
31 1.0302 0.00000
32 1.1614 0.00000
33 1.3647 0.00000
34 1.5019 0.00000
35 1.7318 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2032 2.00000
2 -24.0071 2.00000
3 -23.6591 2.00000
4 -23.3289 2.00000
5 -14.0595 2.00000
6 -13.4377 2.00000
7 -12.5876 2.00000
8 -11.5660 2.00000
9 -10.5466 2.00000
10 -9.7819 2.00000
11 -9.4449 2.00000
12 -9.3207 2.00000
13 -8.9852 2.00000
14 -8.6109 2.00000
15 -8.4588 2.00000
16 -8.2114 2.00000
17 -7.8790 2.00000
18 -7.6900 2.00000
19 -7.1027 2.00000
20 -6.9368 2.00000
21 -6.7310 2.00000
22 -6.5257 2.00000
23 -6.3447 2.00048
24 -6.1859 2.01443
25 -5.9471 1.99793
26 0.0432 0.00000
27 0.2187 0.00000
28 0.6029 0.00000
29 0.6747 0.00000
30 0.8289 0.00000
31 0.9714 0.00000
32 1.2005 0.00000
33 1.2979 0.00000
34 1.4388 0.00000
35 1.5982 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0067 2.00000
3 -23.6588 2.00000
4 -23.3285 2.00000
5 -14.0588 2.00000
6 -13.4372 2.00000
7 -12.5890 2.00000
8 -11.5657 2.00000
9 -10.5435 2.00000
10 -9.7813 2.00000
11 -9.4442 2.00000
12 -9.3229 2.00000
13 -8.9839 2.00000
14 -8.6091 2.00000
15 -8.4624 2.00000
16 -8.2124 2.00000
17 -7.8811 2.00000
18 -7.6887 2.00000
19 -7.1005 2.00000
20 -6.9371 2.00000
21 -6.7275 2.00000
22 -6.5290 2.00000
23 -6.3412 2.00053
24 -6.1850 2.01465
25 -5.9400 1.98101
26 0.0647 0.00000
27 0.1751 0.00000
28 0.5792 0.00000
29 0.6410 0.00000
30 0.9356 0.00000
31 1.1053 0.00000
32 1.1750 0.00000
33 1.3126 0.00000
34 1.5067 0.00000
35 1.5768 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
13.673 -16.753 -0.047 -0.022 0.005 0.059 0.027 -0.006
-16.753 20.557 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.245 0.010 -0.036 12.654 -0.014 0.048
-0.022 0.028 0.010 -10.245 0.059 -0.014 12.654 -0.079
0.005 -0.006 -0.036 0.059 -10.340 0.048 -0.079 12.781
0.059 -0.075 12.654 -0.014 0.048 -15.550 0.019 -0.065
0.027 -0.035 -0.014 12.654 -0.079 0.019 -15.549 0.107
-0.006 0.007 0.048 -0.079 12.781 -0.065 0.107 -15.721
total augmentation occupancy for first ion, spin component: 1
3.007 0.570 0.163 0.074 -0.015 0.066 0.030 -0.006
0.570 0.140 0.152 0.070 -0.015 0.030 0.014 -0.003
0.163 0.152 2.270 -0.021 0.071 0.282 -0.014 0.050
0.074 0.070 -0.021 2.285 -0.119 -0.014 0.284 -0.082
-0.015 -0.015 0.071 -0.119 2.457 0.050 -0.082 0.412
0.066 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.412 0.014 -0.023 0.077
------------------------ 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 1.77183 999.26184 -125.24292 -60.38249 -28.60072 -578.29103
Hartree 737.77809 1413.49893 694.30464 -60.79526 -14.31365 -423.71904
E(xc) -204.13591 -203.41647 -204.42059 0.07781 0.00262 -0.27816
Local -1317.52476 -2963.88028 -1166.06499 129.32114 41.56622 991.66689
n-local 17.36120 16.65032 15.87121 0.53190 -0.62969 -0.19682
augment 7.05857 6.34658 8.29718 -0.64326 0.14133 0.35834
Kinetic 746.74309 720.86869 766.84764 -8.30250 1.44937 10.14849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4148276 -3.1373243 -2.8747711 -0.1926546 -0.3845244 -0.3113315
in kB -5.4711594 -5.0265498 -4.6058930 -0.3086669 -0.6160762 -0.4988082
external PRESSURE = -5.0345341 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.626E+02 0.338E+02 -.205E+03 -.715E+02 -.189E+01 0.191E+02 0.887E+01 0.110E-03 -.382E-03 0.206E-03
-.593E+02 -.436E+02 0.134E+03 0.545E+02 0.394E+02 -.149E+03 0.482E+01 0.421E+01 0.141E+02 0.334E-03 0.231E-03 0.402E-03
0.131E+02 0.480E+02 -.126E+03 0.835E+00 -.487E+02 0.133E+03 -.139E+02 0.675E+00 -.749E+01 -.126E-03 -.280E-03 0.261E-03
0.110E+03 -.155E+03 0.269E+02 -.141E+03 0.157E+03 -.474E+02 0.318E+02 -.199E+01 0.205E+02 -.149E-03 0.568E-03 0.199E-03
0.117E+03 0.131E+03 -.192E+01 -.120E+03 -.134E+03 0.163E+01 0.274E+01 0.218E+01 0.332E+00 -.264E-03 -.379E-03 0.128E-03
-.163E+03 0.640E+02 0.181E+02 0.166E+03 -.648E+02 -.176E+02 -.351E+01 0.826E+00 -.481E+00 0.423E-03 -.517E-03 0.283E-03
0.787E+02 -.252E+02 -.148E+03 -.803E+02 0.267E+02 0.151E+03 0.154E+01 -.163E+01 -.276E+01 -.149E-03 0.398E-03 0.121E-03
-.203E+02 -.144E+03 0.441E+02 0.198E+02 0.148E+03 -.444E+02 0.568E+00 -.335E+01 0.249E+00 -.773E-04 0.813E-03 0.748E-04
0.120E+02 0.425E+02 -.253E+02 -.122E+02 -.451E+02 0.270E+02 0.190E+00 0.263E+01 -.177E+01 -.405E-04 -.701E-04 0.298E-04
0.443E+02 0.123E+02 0.283E+02 -.467E+02 -.121E+02 -.303E+02 0.243E+01 -.238E+00 0.199E+01 -.421E-04 -.505E-04 0.397E-04
-.337E+02 0.268E+02 0.332E+02 0.353E+02 -.284E+02 -.355E+02 -.156E+01 0.160E+01 0.230E+01 0.498E-04 -.810E-04 -.583E-05
-.419E+02 0.130E+01 -.318E+02 0.437E+02 -.797E+00 0.343E+02 -.177E+01 -.519E+00 -.254E+01 0.578E-04 -.333E-04 0.500E-04
0.479E+02 0.330E+01 -.209E+02 -.510E+02 -.382E+01 0.214E+02 0.311E+01 0.511E+00 -.506E+00 -.390E-04 0.152E-05 0.322E-04
-.129E+02 -.122E+02 -.466E+02 0.145E+02 0.128E+02 0.493E+02 -.161E+01 -.621E+00 -.263E+01 0.810E-05 0.372E-04 0.524E-04
0.300E+02 -.233E+02 0.232E+02 -.330E+02 0.239E+02 -.239E+02 0.304E+01 -.661E+00 0.598E+00 0.980E-05 0.995E-04 0.101E-04
-.245E+02 -.266E+02 0.290E+02 0.264E+02 0.280E+02 -.311E+02 -.187E+01 -.136E+01 0.211E+01 -.124E-04 0.896E-04 -.815E-05
-.217E+02 -.291E+02 -.242E+02 0.225E+02 0.301E+02 0.269E+02 -.794E+00 -.106E+01 -.268E+01 -.250E-04 0.857E-04 0.176E-04
-.610E+02 -.722E+02 -.574E+01 0.670E+02 0.767E+02 0.560E+01 -.630E+01 -.490E+01 0.112E+00 -.133E-03 -.193E-04 0.273E-04
-----------------------------------------------------------------------------------------------
-.170E+02 -.154E+02 -.303E+02 -.142E-13 0.000E+00 -.480E-13 0.170E+02 0.154E+02 0.303E+02 -.637E-04 0.510E-03 0.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67860 2.40415 4.72466 -0.005898 0.028323 0.014176
5.51621 4.75123 3.68071 -0.013613 0.026707 -0.014062
3.32678 3.79748 6.58542 -0.001395 -0.052695 -0.034400
2.69080 6.43701 6.19267 0.405813 0.448756 -0.071303
3.28429 2.48801 5.59150 -0.013858 0.063818 0.046384
5.98455 3.31278 4.30739 0.001384 0.010690 -0.005522
2.64578 5.15332 7.22364 -0.046735 -0.142942 0.134859
5.29858 6.37942 3.74393 0.046049 0.010637 -0.017697
3.19410 1.25496 6.42013 0.002000 0.014052 -0.010412
2.13086 2.60140 4.65370 0.024286 -0.008503 0.004241
6.71101 2.56907 3.24779 0.014025 -0.022209 0.026146
6.82574 3.56104 5.51453 -0.002866 -0.020764 -0.021135
1.20000 4.90464 7.46040 0.008797 -0.015147 0.021097
3.40967 5.45506 8.46725 -0.027832 -0.003999 0.001078
3.87362 6.69980 3.45522 0.020442 0.011543 -0.021062
6.18828 7.02725 2.74077 0.010646 0.018261 -0.026027
5.66201 6.90848 5.10145 -0.045146 -0.025890 -0.007131
3.47997 7.02007 6.19940 -0.376101 -0.340636 -0.019230
-----------------------------------------------------------------------------------
total drift: -0.009240 0.005323 0.012383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4060950784 eV
energy without entropy= -90.4220268417 energy(sigma->0) = -90.41140567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.970 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.004 4.215
4 1.246 2.942 0.010 4.197
5 0.671 0.955 0.305 1.931
6 0.671 0.957 0.308 1.936
7 0.674 0.963 0.303 1.940
8 0.686 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.489
User time (sec): 161.569
System time (sec): 0.920
Elapsed time (sec): 162.661
Maximum memory used (kb): 896632.
Average memory used (kb): N/A
Minor page faults: 151861
Major page faults: 0
Voluntary context switches: 4557