iterations/neb0_image04_iter226_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 07:02:41
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 0.465 0.260 0.489- 6 1.63 5 1.64
2 0.553 0.505 0.424- 6 1.63 8 1.64
3 0.288 0.347 0.677- 7 1.64 5 1.65
4 0.255 0.581 0.557- 18 0.98 7 1.66
5 0.326 0.229 0.569- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.595 0.349 0.447- 11 1.47 12 1.48 2 1.63 1 1.63
7 0.245 0.504 0.703- 14 1.50 13 1.50 3 1.64 4 1.66
8 0.576 0.665 0.400- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.343 0.103 0.647- 5 1.49
10 0.217 0.215 0.467- 5 1.49
11 0.647 0.292 0.321- 6 1.47
12 0.698 0.344 0.552- 6 1.48
13 0.104 0.514 0.754- 7 1.50
14 0.345 0.559 0.801- 7 1.50
15 0.448 0.735 0.430- 8 1.49
16 0.615 0.691 0.259- 8 1.49
17 0.686 0.716 0.487- 8 1.50
18 0.204 0.664 0.547- 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)
0.465092310 0.260021550 0.489188000
0.552558250 0.504571360 0.423939620
0.287958730 0.347493630 0.677262820
0.254984470 0.581110880 0.557058370
0.325650340 0.229027620 0.569144230
0.594710640 0.349190500 0.446563710
0.245246350 0.504045590 0.703341570
0.575741350 0.665264260 0.400226380
0.343075550 0.102853180 0.646544060
0.217198570 0.215021480 0.467416700
0.646749330 0.291792200 0.321223380
0.698250480 0.343958830 0.552130710
0.104243400 0.514398010 0.753584110
0.345151540 0.558537410 0.800707930
0.447629930 0.734521830 0.429760580
0.615202980 0.691269360 0.258568120
0.686471300 0.715699790 0.487271560
0.204170450 0.663740370 0.547126330
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)
0.46509231 0.26002155 0.48918800
0.55255825 0.50457136 0.42393962
0.28795873 0.34749363 0.67726282
0.25498447 0.58111088 0.55705837
0.32565034 0.22902762 0.56914423
0.59471064 0.34919050 0.44656371
0.24524635 0.50404559 0.70334157
0.57574135 0.66526426 0.40022638
0.34307555 0.10285318 0.64654406
0.21719857 0.21502148 0.46741670
0.64674933 0.29179220 0.32122338
0.69825048 0.34395883 0.55213071
0.10424340 0.51439801 0.75358411
0.34515154 0.55853741 0.80070793
0.44762993 0.73452183 0.42976058
0.61520298 0.69126936 0.25856812
0.68647130 0.71569979 0.48727156
0.20417045 0.66374037 0.54712633
position of ions in cartesian coordinates (Angst):
4.65092310 2.60021550 4.89188000
5.52558250 5.04571360 4.23939620
2.87958730 3.47493630 6.77262820
2.54984470 5.81110880 5.57058370
3.25650340 2.29027620 5.69144230
5.94710640 3.49190500 4.46563710
2.45246350 5.04045590 7.03341570
5.75741350 6.65264260 4.00226380
3.43075550 1.02853180 6.46544060
2.17198570 2.15021480 4.67416700
6.46749330 2.91792200 3.21223380
6.98250480 3.43958830 5.52130710
1.04243400 5.14398010 7.53584110
3.45151540 5.58537410 8.00707930
4.47629930 7.34521830 4.29760580
6.15202980 6.91269360 2.58568120
6.86471300 7.15699790 4.87271560
2.04170450 6.63740370 5.47126330
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
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) : 0.3678310E+03 (-0.1429329E+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 = 898.11482184
-Hartree energ DENC = -2691.82138334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83306558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00019931
eigenvalues EBANDS = -271.02047545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.83104594 eV
energy without entropy = 367.83084662 energy(sigma->0) = 367.83097950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3662911E+03 (-0.3547940E+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 = 898.11482184
-Hartree energ DENC = -2691.82138334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83306558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00449373
eigenvalues EBANDS = -637.31582372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.53999209 eV
energy without entropy = 1.53549835 energy(sigma->0) = 1.53849418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9754249E+02 (-0.9725421E+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 = 898.11482184
-Hartree energ DENC = -2691.82138334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83306558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02754394
eigenvalues EBANDS = -734.88136396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.00249794 eV
energy without entropy = -96.03004189 energy(sigma->0) = -96.01167926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4286674E+01 (-0.4277152E+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 = 898.11482184
-Hartree energ DENC = -2691.82138334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83306558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02972218
eigenvalues EBANDS = -739.17021603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28917177 eV
energy without entropy = -100.31889396 energy(sigma->0) = -100.29907917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8401761E-01 (-0.8398457E-01)
number of electron 49.9999923 magnetization
augmentation part 2.6820028 magnetization
Broyden mixing:
rms(total) = 0.22347E+01 rms(broyden)= 0.22336E+01
rms(prec ) = 0.27481E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2691.82138334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83306558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02967091
eigenvalues EBANDS = -739.25418237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37318939 eV
energy without entropy = -100.40286030 energy(sigma->0) = -100.38307969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8702499E+01 (-0.3121221E+01)
number of electron 49.9999931 magnetization
augmentation part 2.1170400 magnetization
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.13102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2796.04319203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59538187
PAW double counting = 3117.97081844 -3056.40320081
entropy T*S EENTRO = 0.02625936
eigenvalues EBANDS = -631.56673031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67069044 eV
energy without entropy = -91.69694980 energy(sigma->0) = -91.67944356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8612105E+00 (-0.1792610E+00)
number of electron 49.9999930 magnetization
augmentation part 2.0342874 magnetization
Broyden mixing:
rms(total) = 0.48480E+00 rms(broyden)= 0.48471E+00
rms(prec ) = 0.59636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.1181 1.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2822.69606591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69843890
PAW double counting = 4749.54895827 -4688.09925842
entropy T*S EENTRO = 0.02567960
eigenvalues EBANDS = -606.03720539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80947991 eV
energy without entropy = -90.83515951 energy(sigma->0) = -90.81803978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4142531E+00 (-0.5514179E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0532822 magnetization
Broyden mixing:
rms(total) = 0.17621E+00 rms(broyden)= 0.17618E+00
rms(prec ) = 0.24254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
2.1402 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2838.81420521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98407224
PAW double counting = 5478.67377363 -5417.23732074
entropy T*S EENTRO = 0.02461310
eigenvalues EBANDS = -590.77613291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39522684 eV
energy without entropy = -90.41983995 energy(sigma->0) = -90.40343121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9150017E-01 (-0.1615997E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0617886 magnetization
Broyden mixing:
rms(total) = 0.54424E-01 rms(broyden)= 0.54365E-01
rms(prec ) = 0.10527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
2.2549 1.1356 1.1356 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2853.73469561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93295034
PAW double counting = 5798.99951898 -5737.61362254
entropy T*S EENTRO = 0.02614946
eigenvalues EBANDS = -576.66400035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30372667 eV
energy without entropy = -90.32987612 energy(sigma->0) = -90.31244315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1261797E-01 (-0.3467128E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0532096 magnetization
Broyden mixing:
rms(total) = 0.34289E-01 rms(broyden)= 0.34278E-01
rms(prec ) = 0.70068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.1499 1.8766 1.0547 1.0547 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2860.09983448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22496016
PAW double counting = 5837.15330536 -5775.78621723
entropy T*S EENTRO = 0.02470096
eigenvalues EBANDS = -570.55799652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29110870 eV
energy without entropy = -90.31580966 energy(sigma->0) = -90.29934235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1620177E-02 (-0.1096451E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0486778 magnetization
Broyden mixing:
rms(total) = 0.19878E-01 rms(broyden)= 0.19870E-01
rms(prec ) = 0.44381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.4219 2.4219 1.1142 1.1142 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2864.86569681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35469301
PAW double counting = 5808.49222606 -5747.10594594
entropy T*S EENTRO = 0.02449564
eigenvalues EBANDS = -565.94247387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29272888 eV
energy without entropy = -90.31722451 energy(sigma->0) = -90.30089409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3575115E-02 (-0.3745446E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0516833 magnetization
Broyden mixing:
rms(total) = 0.11697E-01 rms(broyden)= 0.11684E-01
rms(prec ) = 0.26446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
2.5385 2.5385 1.1689 1.1689 1.0421 0.8137 0.8137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2867.68017641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40380543
PAW double counting = 5771.57667568 -5710.16381903
entropy T*S EENTRO = 0.02495716
eigenvalues EBANDS = -563.20771987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29630399 eV
energy without entropy = -90.32126116 energy(sigma->0) = -90.30462305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3263403E-02 (-0.1067580E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0523021 magnetization
Broyden mixing:
rms(total) = 0.10125E-01 rms(broyden)= 0.10115E-01
rms(prec ) = 0.19608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
3.3857 2.3713 1.8779 1.1561 1.1561 1.0057 0.7614 0.7614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2869.16491307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42772383
PAW double counting = 5761.45382005 -5700.03313275
entropy T*S EENTRO = 0.02454800
eigenvalues EBANDS = -561.75758649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29956739 eV
energy without entropy = -90.32411539 energy(sigma->0) = -90.30775006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) :-0.3697885E-02 (-0.2218164E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0502826 magnetization
Broyden mixing:
rms(total) = 0.67016E-02 rms(broyden)= 0.66856E-02
rms(prec ) = 0.11796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
3.9136 2.4692 2.0729 1.1125 1.1125 0.9201 0.9201 0.7189 0.7189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.10883844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46980692
PAW double counting = 5769.22682772 -5707.80683004
entropy T*S EENTRO = 0.02491849
eigenvalues EBANDS = -559.85912297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30326528 eV
energy without entropy = -90.32818377 energy(sigma->0) = -90.31157144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1434481E-02 (-0.3093420E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0505676 magnetization
Broyden mixing:
rms(total) = 0.37090E-02 rms(broyden)= 0.37052E-02
rms(prec ) = 0.72660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
4.6264 2.4680 2.4680 1.1224 1.1224 1.2540 1.2540 0.9739 0.7277 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.14689317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45617864
PAW double counting = 5764.64788484 -5703.22490861
entropy T*S EENTRO = 0.02471066
eigenvalues EBANDS = -559.81164516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30469976 eV
energy without entropy = -90.32941042 energy(sigma->0) = -90.31293665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.2910831E-02 (-0.9935771E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0515613 magnetization
Broyden mixing:
rms(total) = 0.42103E-02 rms(broyden)= 0.42075E-02
rms(prec ) = 0.59972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
5.4786 2.6626 2.2059 1.6546 1.1021 1.1021 0.9623 0.9623 0.9437 0.7268
0.7268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.42226506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45067435
PAW double counting = 5764.59928309 -5703.17632895
entropy T*S EENTRO = 0.02476301
eigenvalues EBANDS = -559.53371007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30761059 eV
energy without entropy = -90.33237360 energy(sigma->0) = -90.31586493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4229796E-03 (-0.1122066E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0512708 magnetization
Broyden mixing:
rms(total) = 0.27477E-02 rms(broyden)= 0.27467E-02
rms(prec ) = 0.40771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7087
5.8480 2.8683 2.2954 1.7200 1.0454 1.0454 1.1556 1.1556 0.9886 0.9368
0.7225 0.7225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.40478398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44752258
PAW double counting = 5764.68412642 -5703.26169593
entropy T*S EENTRO = 0.02469292
eigenvalues EBANDS = -559.54786862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30803357 eV
energy without entropy = -90.33272649 energy(sigma->0) = -90.31626454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.6869871E-03 (-0.2537412E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0511548 magnetization
Broyden mixing:
rms(total) = 0.14207E-02 rms(broyden)= 0.14172E-02
rms(prec ) = 0.21528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
6.4174 3.0120 2.5296 1.8579 1.0183 1.0183 1.1434 1.1434 1.2383 0.9215
0.9215 0.7243 0.7243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.45131974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44699997
PAW double counting = 5766.81672916 -5705.39449768
entropy T*S EENTRO = 0.02472052
eigenvalues EBANDS = -559.50132583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30872056 eV
energy without entropy = -90.33344108 energy(sigma->0) = -90.31696073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4267309E-03 (-0.5081297E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0509943 magnetization
Broyden mixing:
rms(total) = 0.12612E-02 rms(broyden)= 0.12609E-02
rms(prec ) = 0.16827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
7.0595 3.7911 2.5679 2.2776 1.5370 0.9818 0.9818 1.1161 1.1161 0.9473
0.9473 0.9364 0.7232 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.47240896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44794078
PAW double counting = 5767.69573316 -5706.27410798
entropy T*S EENTRO = 0.02472033
eigenvalues EBANDS = -559.48099767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30914729 eV
energy without entropy = -90.33386762 energy(sigma->0) = -90.31738740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1658997E-03 (-0.1732423E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0509768 magnetization
Broyden mixing:
rms(total) = 0.71799E-03 rms(broyden)= 0.71790E-03
rms(prec ) = 0.95818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8948
7.4845 4.1743 2.5450 2.4276 1.7590 1.0338 1.0338 1.4155 1.1220 1.1220
0.9701 0.9701 0.9190 0.7230 0.7230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.44984321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44643397
PAW double counting = 5766.81686309 -5705.39499953
entropy T*S EENTRO = 0.02471586
eigenvalues EBANDS = -559.50245642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30931319 eV
energy without entropy = -90.33402905 energy(sigma->0) = -90.31755181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.9007344E-04 (-0.3569628E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0510932 magnetization
Broyden mixing:
rms(total) = 0.60886E-03 rms(broyden)= 0.60785E-03
rms(prec ) = 0.79067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8838
7.5920 4.4015 2.5850 2.5850 1.8347 1.5587 1.0322 1.0322 1.0955 1.0955
1.0487 1.0487 0.7243 0.7243 0.9314 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.42740115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44560025
PAW double counting = 5765.93406824 -5704.51185019
entropy T*S EENTRO = 0.02471529
eigenvalues EBANDS = -559.52450873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30940326 eV
energy without entropy = -90.33411855 energy(sigma->0) = -90.31764169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1727752E-04 (-0.3634374E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0510765 magnetization
Broyden mixing:
rms(total) = 0.42634E-03 rms(broyden)= 0.42631E-03
rms(prec ) = 0.53945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9086
7.7536 4.7569 2.8270 2.5851 2.0035 1.0589 1.0589 1.5237 1.1378 1.1378
1.2079 1.2079 0.7237 0.7237 0.9426 0.9426 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.43521710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44605113
PAW double counting = 5765.98992572 -5704.56781637
entropy T*S EENTRO = 0.02471318
eigenvalues EBANDS = -559.51705015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30942054 eV
energy without entropy = -90.33413372 energy(sigma->0) = -90.31765827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.5531299E-05 (-0.5473186E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0510765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.11482184
-Hartree energ DENC = -2871.44092482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44636695
PAW double counting = 5766.15667996 -5704.73462462
entropy T*S EENTRO = 0.02471548
eigenvalues EBANDS = -559.51161205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30942607 eV
energy without entropy = -90.33414155 energy(sigma->0) = -90.31766456
--------------------------------------------------------------------------------------------------------
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 -79.6842 2 -79.6094 3 -79.5840 4 -79.5348 5 -93.0943
6 -92.9979 7 -92.9665 8 -92.6372 9 -39.5995 10 -39.5595
11 -39.5954 12 -39.5988 13 -39.5341 14 -39.4314 15 -39.5863
16 -39.5483 17 -39.6026 18 -43.8856
E-fermi : -5.6877 XC(G=0): -2.6683 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1653 2.00000
2 -23.9512 2.00000
3 -23.5861 2.00000
4 -23.2907 2.00000
5 -14.1194 2.00000
6 -13.3713 2.00000
7 -12.4859 2.00000
8 -11.4414 2.00000
9 -10.4302 2.00000
10 -9.8552 2.00000
11 -9.3814 2.00000
12 -9.3077 2.00000
13 -8.7770 2.00000
14 -8.6710 2.00000
15 -8.4198 2.00000
16 -8.0596 2.00000
17 -7.8484 2.00000
18 -7.3120 2.00000
19 -7.1804 2.00000
20 -7.1121 2.00000
21 -6.6892 2.00000
22 -6.3873 2.00001
23 -6.1843 2.00250
24 -5.8777 2.03824
25 -5.8393 1.95687
26 -0.0952 0.00000
27 0.1878 0.00000
28 0.4816 0.00000
29 0.6472 0.00000
30 0.9679 0.00000
31 1.1494 0.00000
32 1.3985 0.00000
33 1.5010 0.00000
34 1.6130 0.00000
35 1.7853 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1658 2.00000
2 -23.9517 2.00000
3 -23.5865 2.00000
4 -23.2913 2.00000
5 -14.1196 2.00000
6 -13.3716 2.00000
7 -12.4862 2.00000
8 -11.4424 2.00000
9 -10.4286 2.00000
10 -9.8563 2.00000
11 -9.3820 2.00000
12 -9.3103 2.00000
13 -8.7771 2.00000
14 -8.6691 2.00000
15 -8.4205 2.00000
16 -8.0610 2.00000
17 -7.8492 2.00000
18 -7.3116 2.00000
19 -7.1803 2.00000
20 -7.1139 2.00000
21 -6.6908 2.00000
22 -6.3893 2.00001
23 -6.1851 2.00245
24 -5.8743 2.03334
25 -5.8454 1.97393
26 0.1057 0.00000
27 0.2295 0.00000
28 0.4727 0.00000
29 0.5624 0.00000
30 0.9056 0.00000
31 1.0144 0.00000
32 1.3399 0.00000
33 1.4483 0.00000
34 1.6599 0.00000
35 1.6752 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1658 2.00000
2 -23.9517 2.00000
3 -23.5866 2.00000
4 -23.2914 2.00000
5 -14.1192 2.00000
6 -13.3717 2.00000
7 -12.4875 2.00000
8 -11.4421 2.00000
9 -10.4255 2.00000
10 -9.8579 2.00000
11 -9.3879 2.00000
12 -9.3075 2.00000
13 -8.7761 2.00000
14 -8.6652 2.00000
15 -8.4220 2.00000
16 -8.0612 2.00000
17 -7.8534 2.00000
18 -7.3082 2.00000
19 -7.1846 2.00000
20 -7.1126 2.00000
21 -6.6895 2.00000
22 -6.3846 2.00001
23 -6.1886 2.00227
24 -5.8785 2.03934
25 -5.8365 1.94864
26 -0.0177 0.00000
27 0.2567 0.00000
28 0.4860 0.00000
29 0.6897 0.00000
30 0.8627 0.00000
31 1.0312 0.00000
32 1.1259 0.00000
33 1.5692 0.00000
34 1.7252 0.00000
35 1.7412 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1659 2.00000
2 -23.9517 2.00000
3 -23.5865 2.00000
4 -23.2913 2.00000
5 -14.1197 2.00000
6 -13.3715 2.00000
7 -12.4863 2.00000
8 -11.4421 2.00000
9 -10.4302 2.00000
10 -9.8557 2.00000
11 -9.3817 2.00000
12 -9.3084 2.00000
13 -8.7773 2.00000
14 -8.6712 2.00000
15 -8.4203 2.00000
16 -8.0609 2.00000
17 -7.8488 2.00000
18 -7.3125 2.00000
19 -7.1805 2.00000
20 -7.1134 2.00000
21 -6.6900 2.00000
22 -6.3878 2.00001
23 -6.1853 2.00244
24 -5.8777 2.03822
25 -5.8409 1.96175
26 -0.0447 0.00000
27 0.2143 0.00000
28 0.5492 0.00000
29 0.6845 0.00000
30 0.7207 0.00000
31 1.2275 0.00000
32 1.3535 0.00000
33 1.4395 0.00000
34 1.6074 0.00000
35 1.6521 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9517 2.00000
3 -23.5865 2.00000
4 -23.2914 2.00000
5 -14.1192 2.00000
6 -13.3718 2.00000
7 -12.4874 2.00000
8 -11.4424 2.00000
9 -10.4235 2.00000
10 -9.8586 2.00000
11 -9.3880 2.00000
12 -9.3097 2.00000
13 -8.7757 2.00000
14 -8.6627 2.00000
15 -8.4222 2.00000
16 -8.0621 2.00000
17 -7.8537 2.00000
18 -7.3072 2.00000
19 -7.1839 2.00000
20 -7.1137 2.00000
21 -6.6902 2.00000
22 -6.3862 2.00001
23 -6.1888 2.00226
24 -5.8745 2.03365
25 -5.8414 1.96318
26 0.1701 0.00000
27 0.3103 0.00000
28 0.5201 0.00000
29 0.5678 0.00000
30 0.8327 0.00000
31 1.0088 0.00000
32 1.2045 0.00000
33 1.3786 0.00000
34 1.4447 0.00000
35 1.7248 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9516 2.00000
3 -23.5865 2.00000
4 -23.2913 2.00000
5 -14.1192 2.00000
6 -13.3716 2.00000
7 -12.4876 2.00000
8 -11.4421 2.00000
9 -10.4252 2.00000
10 -9.8581 2.00000
11 -9.3877 2.00000
12 -9.3078 2.00000
13 -8.7758 2.00000
14 -8.6647 2.00000
15 -8.4221 2.00000
16 -8.0620 2.00000
17 -7.8533 2.00000
18 -7.3082 2.00000
19 -7.1840 2.00000
20 -7.1129 2.00000
21 -6.6892 2.00000
22 -6.3844 2.00001
23 -6.1891 2.00225
24 -5.8778 2.03844
25 -5.8374 1.95130
26 0.0018 0.00000
27 0.3151 0.00000
28 0.4993 0.00000
29 0.6927 0.00000
30 0.8476 0.00000
31 0.9744 0.00000
32 1.2930 0.00000
33 1.4161 0.00000
34 1.5462 0.00000
35 1.6319 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1659 2.00000
2 -23.9516 2.00000
3 -23.5864 2.00000
4 -23.2913 2.00000
5 -14.1197 2.00000
6 -13.3716 2.00000
7 -12.4863 2.00000
8 -11.4423 2.00000
9 -10.4282 2.00000
10 -9.8565 2.00000
11 -9.3818 2.00000
12 -9.3108 2.00000
13 -8.7768 2.00000
14 -8.6687 2.00000
15 -8.4205 2.00000
16 -8.0618 2.00000
17 -7.8490 2.00000
18 -7.3112 2.00000
19 -7.1799 2.00000
20 -7.1144 2.00000
21 -6.6907 2.00000
22 -6.3891 2.00001
23 -6.1854 2.00244
24 -5.8732 2.03178
25 -5.8463 1.97637
26 0.1009 0.00000
27 0.2593 0.00000
28 0.5550 0.00000
29 0.6633 0.00000
30 0.9323 0.00000
31 0.9623 0.00000
32 1.2370 0.00000
33 1.3511 0.00000
34 1.5032 0.00000
35 1.6405 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1653 2.00000
2 -23.9513 2.00000
3 -23.5861 2.00000
4 -23.2910 2.00000
5 -14.1191 2.00000
6 -13.3715 2.00000
7 -12.4872 2.00000
8 -11.4420 2.00000
9 -10.4230 2.00000
10 -9.8585 2.00000
11 -9.3876 2.00000
12 -9.3097 2.00000
13 -8.7749 2.00000
14 -8.6621 2.00000
15 -8.4218 2.00000
16 -8.0625 2.00000
17 -7.8532 2.00000
18 -7.3064 2.00000
19 -7.1828 2.00000
20 -7.1134 2.00000
21 -6.6894 2.00000
22 -6.3852 2.00001
23 -6.1887 2.00226
24 -5.8732 2.03168
25 -5.8418 1.96432
26 0.1543 0.00000
27 0.3537 0.00000
28 0.5711 0.00000
29 0.5972 0.00000
30 0.8808 0.00000
31 1.0548 0.00000
32 1.1423 0.00000
33 1.3365 0.00000
34 1.5135 0.00000
35 1.6283 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
13.681 -16.763 -0.029 -0.019 0.004 0.037 0.023 -0.004
-16.763 20.569 0.037 0.024 -0.004 -0.047 -0.030 0.006
-0.029 0.037 -10.250 0.021 -0.055 12.661 -0.028 0.073
-0.019 0.024 0.021 -10.244 0.058 -0.028 12.652 -0.078
0.004 -0.004 -0.055 0.058 -10.342 0.073 -0.078 12.784
0.037 -0.047 12.661 -0.028 0.073 -15.558 0.037 -0.099
0.023 -0.030 -0.028 12.652 -0.078 0.037 -15.546 0.104
-0.004 0.006 0.073 -0.078 12.784 -0.099 0.104 -15.723
total augmentation occupancy for first ion, spin component: 1
3.032 0.585 0.102 0.062 -0.012 0.041 0.025 -0.005
0.585 0.141 0.094 0.060 -0.012 0.018 0.011 -0.002
0.102 0.094 2.288 -0.046 0.113 0.289 -0.029 0.075
0.062 0.060 -0.046 2.288 -0.117 -0.029 0.282 -0.079
-0.012 -0.012 0.113 -0.117 2.479 0.075 -0.079 0.415
0.041 0.018 0.289 -0.029 0.075 0.041 -0.008 0.021
0.025 0.011 -0.029 0.282 -0.079 -0.008 0.040 -0.022
-0.005 -0.002 0.075 -0.079 0.415 0.021 -0.022 0.078
------------------------ 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 253.55717 998.96444 -354.40884 -42.59350 -152.05892 -568.13523
Hartree 995.60514 1398.20839 477.61453 -20.40212 -98.04753 -411.46443
E(xc) -204.38399 -203.40918 -204.51415 -0.12179 -0.14655 -0.33023
Local -1837.65408 -2939.95262 -717.45282 53.02261 243.44304 967.99432
n-local 16.47781 15.91254 16.09050 -0.46132 -0.11796 0.56092
augment 7.88326 6.06576 8.09790 0.70676 0.30183 0.34754
Kinetic 757.72887 713.81397 764.50214 9.95185 6.21175 10.71665
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2527546 -2.8636485 -2.5376880 0.1024873 -0.4143290 -0.3104771
in kB -5.2114897 -4.5880727 -4.0658262 0.1642028 -0.6638285 -0.4974394
external PRESSURE = -4.6217962 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
-----------------------------------------------------------------------------------------------
-.450E+02 0.159E+03 0.631E+02 0.464E+02 -.171E+03 -.707E+02 -.153E+01 0.118E+02 0.773E+01 0.246E-03 -.533E-04 -.494E-04
-.501E+02 -.636E+02 0.708E+02 0.365E+02 0.631E+02 -.706E+02 0.137E+02 0.566E+00 -.220E+00 -.606E-03 0.339E-04 0.614E-05
0.654E+02 0.844E+02 -.164E+03 -.639E+02 -.922E+02 0.180E+03 -.152E+01 0.769E+01 -.160E+02 0.713E-04 0.969E-04 -.935E-04
0.675E+02 -.116E+03 0.836E+02 -.449E+02 0.969E+02 -.108E+03 -.227E+02 0.190E+02 0.242E+02 0.296E-03 -.274E-03 0.616E-03
0.858E+02 0.153E+03 0.520E+01 -.880E+02 -.156E+03 -.585E+01 0.203E+01 0.314E+01 0.757E+00 0.190E-03 -.133E-03 -.111E-03
-.156E+03 0.687E+02 0.391E+02 0.160E+03 -.698E+02 -.398E+02 -.401E+01 0.103E+01 0.655E+00 -.383E-03 0.723E-03 -.136E-03
0.703E+02 -.723E+02 -.155E+03 -.711E+02 0.747E+02 0.156E+03 0.889E+00 -.246E+01 -.165E+01 0.260E-04 0.796E-04 -.210E-04
-.501E+02 -.144E+03 0.459E+02 0.505E+02 0.147E+03 -.467E+02 -.339E+00 -.341E+01 0.686E+00 -.234E-03 -.823E-03 0.140E-03
0.227E+01 0.448E+02 -.239E+02 -.189E+01 -.474E+02 0.256E+02 -.372E+00 0.267E+01 -.165E+01 0.152E-04 -.439E-04 -.146E-04
0.394E+02 0.208E+02 0.310E+02 -.416E+02 -.210E+02 -.331E+02 0.227E+01 0.289E+00 0.215E+01 0.211E-04 -.257E-04 -.146E-05
-.279E+02 0.229E+02 0.414E+02 0.291E+02 -.243E+02 -.445E+02 -.115E+01 0.127E+01 0.276E+01 -.130E-04 -.618E-04 0.125E-04
-.432E+02 0.944E+01 -.272E+02 0.455E+02 -.960E+01 0.297E+02 -.225E+01 0.105E+00 -.227E+01 -.262E-04 -.210E-04 -.295E-04
0.431E+02 -.837E+01 -.274E+02 -.459E+02 0.849E+01 0.284E+02 0.291E+01 -.209E+00 -.101E+01 0.117E-04 -.134E-04 -.694E-06
-.192E+02 -.229E+02 -.428E+02 0.211E+02 0.240E+02 0.448E+02 -.210E+01 -.111E+01 -.201E+01 -.743E-05 0.223E-04 -.256E-04
0.179E+02 -.347E+02 0.520E+01 -.206E+02 0.362E+02 -.454E+01 0.275E+01 -.141E+01 -.637E+00 0.498E-04 0.314E-04 0.127E-04
-.147E+02 -.185E+02 0.394E+02 0.155E+02 0.190E+02 -.424E+02 -.816E+00 -.549E+00 0.292E+01 -.182E-04 0.430E-04 0.293E-04
-.320E+02 -.249E+02 -.162E+02 0.342E+02 0.260E+02 0.180E+02 -.227E+01 -.104E+01 -.177E+01 -.830E-04 0.127E-04 -.437E-04
0.571E+02 -.889E+02 0.157E+02 -.611E+02 0.956E+02 -.168E+02 0.415E+01 -.691E+01 0.107E+01 0.437E-04 0.113E-04 0.571E-04
-----------------------------------------------------------------------------------------------
0.105E+02 -.305E+02 -.157E+02 -.711E-13 -.853E-13 -.355E-14 -.104E+02 0.305E+02 0.157E+02 -.399E-03 -.395E-03 0.348E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65092 2.60022 4.89188 -0.097427 -0.077698 0.118508
5.52558 5.04571 4.23940 -0.021514 0.078467 -0.056290
2.87959 3.47494 6.77263 -0.027531 -0.094974 -0.124743
2.54984 5.81111 5.57058 -0.159428 0.284150 0.003980
3.25650 2.29028 5.69144 -0.157526 0.099550 0.110229
5.94711 3.49190 4.46564 0.070172 0.012317 -0.019677
2.45246 5.04046 7.03342 0.060742 -0.077991 0.016190
5.75741 6.65264 4.00226 0.042723 0.079056 -0.086015
3.43076 1.02853 6.46544 0.009371 0.061806 -0.015478
2.17199 2.15021 4.67417 0.037364 0.033785 0.063019
6.46749 2.91792 3.21223 0.070500 -0.080662 -0.259610
6.98250 3.43959 5.52131 0.093528 -0.051854 0.216598
1.04243 5.14398 7.53584 0.170564 -0.084420 0.061584
3.45152 5.58537 8.00708 -0.170141 -0.010994 -0.047766
4.47630 7.34522 4.29761 0.049244 0.100256 0.021479
6.15203 6.91269 2.58568 -0.021039 -0.036024 -0.030072
6.86471 7.15700 4.87272 -0.070664 -0.014385 0.056553
2.04170 6.63740 5.47126 0.121061 -0.220385 -0.028489
-----------------------------------------------------------------------------------
total drift: 0.014117 0.003319 0.000838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3094260704 eV
energy without entropy= -90.3341415493 energy(sigma->0) = -90.31766456
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.986 0.004 4.224
2 1.231 2.988 0.004 4.223
3 1.234 2.975 0.005 4.213
4 1.246 2.944 0.010 4.200
5 0.669 0.950 0.307 1.926
6 0.670 0.973 0.324 1.966
7 0.673 0.955 0.298 1.926
8 0.686 0.980 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.76 1.16 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 157.518
User time (sec): 156.682
System time (sec): 0.836
Elapsed time (sec): 157.663
Maximum memory used (kb): 882840.
Average memory used (kb): N/A
Minor page faults: 171527
Major page faults: 0
Voluntary context switches: 3456