iterations/neb0_image06_iter25_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 21:37:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.226 0.482- 6 1.64 5 1.66
2 0.547 0.470 0.392- 8 1.63 6 1.68
3 0.332 0.366 0.667- 5 1.62 7 1.66
4 0.352 0.612 0.560- 7 1.68 8 1.95
5 0.331 0.233 0.574- 9 1.50 10 1.50 3 1.62 1 1.66
6 0.599 0.317 0.439- 12 1.51 11 1.51 1 1.64 2 1.68
7 0.287 0.524 0.688- 14 1.49 13 1.52 3 1.66 4 1.68
8 0.502 0.620 0.436- 17 1.45 16 1.56 2 1.63 4 1.95
9 0.330 0.111 0.661- 5 1.50
10 0.215 0.234 0.478- 5 1.50
11 0.667 0.241 0.327- 6 1.51
12 0.694 0.330 0.554- 6 1.51
13 0.137 0.516 0.705- 7 1.52
14 0.340 0.555 0.824- 7 1.49
15 0.349 0.792 0.424- 18 0.73
16 0.532 0.685 0.297- 8 1.56
17 0.591 0.680 0.533- 8 1.45
18 0.334 0.759 0.488- 15 0.73
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)
0.469581580 0.226481170 0.481613380
0.547383710 0.470181350 0.392275740
0.332159700 0.365722790 0.667444280
0.352112340 0.611864030 0.560303270
0.331375830 0.233286970 0.573747150
0.598962060 0.316881860 0.438716540
0.287317140 0.523828850 0.688037980
0.501942650 0.620339010 0.436103670
0.329938290 0.111424990 0.660797460
0.215323270 0.234487780 0.478394300
0.666820870 0.240883360 0.327174720
0.694382570 0.329589770 0.554457230
0.136855060 0.516044570 0.704985590
0.339935210 0.554839100 0.823929630
0.348791820 0.791541770 0.424401700
0.532075560 0.685228700 0.297320730
0.590663770 0.680484510 0.533403470
0.334464710 0.759407380 0.487951160
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)
0.46958158 0.22648117 0.48161338
0.54738371 0.47018135 0.39227574
0.33215970 0.36572279 0.66744428
0.35211234 0.61186403 0.56030327
0.33137583 0.23328697 0.57374715
0.59896206 0.31688186 0.43871654
0.28731714 0.52382885 0.68803798
0.50194265 0.62033901 0.43610367
0.32993829 0.11142499 0.66079746
0.21532327 0.23448778 0.47839430
0.66682087 0.24088336 0.32717472
0.69438257 0.32958977 0.55445723
0.13685506 0.51604457 0.70498559
0.33993521 0.55483910 0.82392963
0.34879182 0.79154177 0.42440170
0.53207556 0.68522870 0.29732073
0.59066377 0.68048451 0.53340347
0.33446471 0.75940738 0.48795116
position of ions in cartesian coordinates (Angst):
4.69581580 2.26481170 4.81613380
5.47383710 4.70181350 3.92275740
3.32159700 3.65722790 6.67444280
3.52112340 6.11864030 5.60303270
3.31375830 2.33286970 5.73747150
5.98962060 3.16881860 4.38716540
2.87317140 5.23828850 6.88037980
5.01942650 6.20339010 4.36103670
3.29938290 1.11424990 6.60797460
2.15323270 2.34487780 4.78394300
6.66820870 2.40883360 3.27174720
6.94382570 3.29589770 5.54457230
1.36855060 5.16044570 7.04985590
3.39935210 5.54839100 8.23929630
3.48791820 7.91541770 4.24401700
5.32075560 6.85228700 2.97320730
5.90663770 6.80484510 5.33403470
3.34464710 7.59407380 4.87951160
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3667756E+03 (-0.1426692E+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 = 1041.09066964
-Hartree energ DENC = -2842.32912290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88694295
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00256547
eigenvalues EBANDS = -264.59509976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.77564246 eV
energy without entropy = 366.77820793 energy(sigma->0) = 366.77649761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3630223E+03 (-0.3494911E+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 = 1041.09066964
-Hartree energ DENC = -2842.32912290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88694295
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00565296
eigenvalues EBANDS = -627.62557398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75338666 eV
energy without entropy = 3.74773370 energy(sigma->0) = 3.75150234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9832726E+02 (-0.9791212E+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 = 1041.09066964
-Hartree energ DENC = -2842.32912290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88694295
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01537651
eigenvalues EBANDS = -725.96255492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.57387073 eV
energy without entropy = -94.58924724 energy(sigma->0) = -94.57899623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4462841E+01 (-0.4450047E+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 = 1041.09066964
-Hartree energ DENC = -2842.32912290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88694295
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02050702
eigenvalues EBANDS = -730.43052635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.03671165 eV
energy without entropy = -99.05721867 energy(sigma->0) = -99.04354733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9127908E-01 (-0.9124868E-01)
number of electron 50.0000081 magnetization
augmentation part 2.6816131 magnetization
Broyden mixing:
rms(total) = 0.22021E+01 rms(broyden)= 0.22012E+01
rms(prec ) = 0.27231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -2842.32912290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88694295
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02008731
eigenvalues EBANDS = -730.52138572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.12799073 eV
energy without entropy = -99.14807804 energy(sigma->0) = -99.13468650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8690094E+01 (-0.3116195E+01)
number of electron 50.0000066 magnetization
augmentation part 2.0901471 magnetization
Broyden mixing:
rms(total) = 0.11388E+01 rms(broyden)= 0.11384E+01
rms(prec ) = 0.12747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -2943.62837782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57772386
PAW double counting = 3021.11236662 -2959.40648637
entropy T*S EENTRO = 0.02673746
eigenvalues EBANDS = -625.84568086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43789628 eV
energy without entropy = -90.46463374 energy(sigma->0) = -90.44680876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8371445E+00 (-0.1693704E+00)
number of electron 50.0000065 magnetization
augmentation part 2.0105028 magnetization
Broyden mixing:
rms(total) = 0.48039E+00 rms(broyden)= 0.48032E+00
rms(prec ) = 0.58799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.1012 1.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -2967.08733722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.48650638
PAW double counting = 4480.46196011 -4418.80185769
entropy T*S EENTRO = 0.03145884
eigenvalues EBANDS = -603.41730306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60075179 eV
energy without entropy = -89.63221063 energy(sigma->0) = -89.61123807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3848956E+00 (-0.6297052E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0296725 magnetization
Broyden mixing:
rms(total) = 0.16781E+00 rms(broyden)= 0.16779E+00
rms(prec ) = 0.22901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
2.1199 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -2982.93421602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.74663497
PAW double counting = 5154.11075250 -5092.43659458
entropy T*S EENTRO = 0.02700711
eigenvalues EBANDS = -588.45526098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21585616 eV
energy without entropy = -89.24286327 energy(sigma->0) = -89.22485853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8622353E-01 (-0.1352197E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0292874 magnetization
Broyden mixing:
rms(total) = 0.48964E-01 rms(broyden)= 0.48939E-01
rms(prec ) = 0.92181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
2.2890 1.0618 1.0618 1.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -2998.59848693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70210097
PAW double counting = 5391.46264606 -5329.83845053
entropy T*S EENTRO = 0.02804980
eigenvalues EBANDS = -573.61131284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12963263 eV
energy without entropy = -89.15768243 energy(sigma->0) = -89.13898256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1099747E-01 (-0.2363089E-02)
number of electron 50.0000066 magnetization
augmentation part 2.0234422 magnetization
Broyden mixing:
rms(total) = 0.28041E-01 rms(broyden)= 0.28029E-01
rms(prec ) = 0.59063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.2874 2.2874 0.9223 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3005.52788622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98478278
PAW double counting = 5405.75843507 -5344.14381761
entropy T*S EENTRO = 0.02966258
eigenvalues EBANDS = -566.94563260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.11863516 eV
energy without entropy = -89.14829774 energy(sigma->0) = -89.12852269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.1523240E-02 (-0.9976831E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0254035 magnetization
Broyden mixing:
rms(total) = 0.15100E-01 rms(broyden)= 0.15092E-01
rms(prec ) = 0.35688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
2.3624 2.2747 1.0294 1.0294 1.1294 1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3009.69817438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06162451
PAW double counting = 5361.42595212 -5299.78798620
entropy T*S EENTRO = 0.03022915
eigenvalues EBANDS = -562.87762443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12015840 eV
energy without entropy = -89.15038755 energy(sigma->0) = -89.13023478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.2953551E-02 (-0.2601091E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0237072 magnetization
Broyden mixing:
rms(total) = 0.10312E-01 rms(broyden)= 0.10302E-01
rms(prec ) = 0.24855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.7232 2.5637 1.2390 1.2390 0.9592 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3011.87473401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11493137
PAW double counting = 5356.15052892 -5294.50699398
entropy T*S EENTRO = 0.03019066
eigenvalues EBANDS = -560.76285575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12311195 eV
energy without entropy = -89.15330261 energy(sigma->0) = -89.13317550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3499305E-02 (-0.2669272E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0270954 magnetization
Broyden mixing:
rms(total) = 0.10311E-01 rms(broyden)= 0.10308E-01
rms(prec ) = 0.17372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
3.2447 2.6641 2.0169 0.9052 1.0757 1.0757 1.0021 1.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3013.47122135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11406592
PAW double counting = 5337.69754356 -5276.03741611
entropy T*S EENTRO = 0.03046590
eigenvalues EBANDS = -559.18587000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12661125 eV
energy without entropy = -89.15707716 energy(sigma->0) = -89.13676656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2994520E-02 (-0.1155621E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0252000 magnetization
Broyden mixing:
rms(total) = 0.37470E-02 rms(broyden)= 0.37435E-02
rms(prec ) = 0.81048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
4.5189 2.5466 2.1880 0.8960 1.1113 1.1113 1.1113 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.07241974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15429972
PAW double counting = 5347.70410690 -5286.04640319
entropy T*S EENTRO = 0.03060356
eigenvalues EBANDS = -557.62561385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12960577 eV
energy without entropy = -89.16020933 energy(sigma->0) = -89.13980696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2818730E-02 (-0.5418390E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0238198 magnetization
Broyden mixing:
rms(total) = 0.37995E-02 rms(broyden)= 0.37975E-02
rms(prec ) = 0.59462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
5.4953 2.6273 2.2755 1.7379 0.9583 0.9583 1.0699 1.0699 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.61841503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15881388
PAW double counting = 5351.25123395 -5289.59556428
entropy T*S EENTRO = 0.03059924
eigenvalues EBANDS = -557.08491310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13242451 eV
energy without entropy = -89.16302375 energy(sigma->0) = -89.14262425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1792414E-02 (-0.1823705E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0246276 magnetization
Broyden mixing:
rms(total) = 0.14080E-02 rms(broyden)= 0.14074E-02
rms(prec ) = 0.26938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9163
6.4823 2.9513 2.4980 1.8653 1.1697 0.9182 0.9991 1.1081 1.1081 0.9895
0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.59923845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14765566
PAW double counting = 5348.47516879 -5286.81812291
entropy T*S EENTRO = 0.03059732
eigenvalues EBANDS = -557.09609816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13421692 eV
energy without entropy = -89.16481424 energy(sigma->0) = -89.14441602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.9339625E-03 (-0.1076277E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0250562 magnetization
Broyden mixing:
rms(total) = 0.11501E-02 rms(broyden)= 0.11494E-02
rms(prec ) = 0.17710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9033
6.7536 2.9986 2.5093 2.0465 0.9816 0.9816 0.9214 1.1489 1.1301 1.1301
1.1189 1.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.58321181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14390172
PAW double counting = 5347.59123152 -5285.93369282
entropy T*S EENTRO = 0.03056742
eigenvalues EBANDS = -557.10976774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13515088 eV
energy without entropy = -89.16571831 energy(sigma->0) = -89.14534002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.3782649E-03 (-0.4384797E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0249369 magnetization
Broyden mixing:
rms(total) = 0.79666E-03 rms(broyden)= 0.79616E-03
rms(prec ) = 0.11238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9625
7.2340 3.6019 2.4698 2.4698 1.6152 1.1303 1.1303 0.9752 0.9752 1.0651
1.0651 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.55571415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14280026
PAW double counting = 5347.66903172 -5286.01163817
entropy T*S EENTRO = 0.03059280
eigenvalues EBANDS = -557.13642245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13552915 eV
energy without entropy = -89.16612195 energy(sigma->0) = -89.14572675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1509218E-03 (-0.1582660E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0248624 magnetization
Broyden mixing:
rms(total) = 0.59206E-03 rms(broyden)= 0.59187E-03
rms(prec ) = 0.77720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
7.4987 4.0718 2.5003 2.5003 1.8251 0.9125 1.0279 1.0279 1.0857 1.0857
0.9810 0.9810 1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.54899198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14244191
PAW double counting = 5347.91521406 -5286.25791993
entropy T*S EENTRO = 0.03060616
eigenvalues EBANDS = -557.14285112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13568007 eV
energy without entropy = -89.16628622 energy(sigma->0) = -89.14588212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4187321E-04 (-0.7480743E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0248241 magnetization
Broyden mixing:
rms(total) = 0.19772E-03 rms(broyden)= 0.19727E-03
rms(prec ) = 0.30395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9739
7.6762 4.3620 2.5633 2.5633 1.8113 1.2231 1.2231 0.9693 0.9693 1.2696
1.1174 1.1174 0.9706 0.8994 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.55339315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14285852
PAW double counting = 5348.17991840 -5286.52269107
entropy T*S EENTRO = 0.03059983
eigenvalues EBANDS = -557.13883531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13572194 eV
energy without entropy = -89.16632177 energy(sigma->0) = -89.14592188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2642388E-04 (-0.5046696E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0248188 magnetization
Broyden mixing:
rms(total) = 0.24139E-03 rms(broyden)= 0.24116E-03
rms(prec ) = 0.31982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9567
7.7709 4.6387 2.6268 2.6268 1.7986 1.7810 1.0659 1.0659 0.9829 0.9829
1.0828 1.0828 0.9197 0.9197 0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.55358911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14285438
PAW double counting = 5348.14868783 -5286.49149484
entropy T*S EENTRO = 0.03059814
eigenvalues EBANDS = -557.13862560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13574836 eV
energy without entropy = -89.16634650 energy(sigma->0) = -89.14594774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1209732E-04 (-0.1477383E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0248165 magnetization
Broyden mixing:
rms(total) = 0.17038E-03 rms(broyden)= 0.17035E-03
rms(prec ) = 0.21930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
7.8980 4.8564 2.8308 2.6885 2.2417 1.7352 1.1826 1.1826 1.1352 1.1352
0.9719 0.9719 1.0791 1.0791 0.9009 0.9009 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.55652727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14300360
PAW double counting = 5348.16475736 -5286.50760672
entropy T*S EENTRO = 0.03059849
eigenvalues EBANDS = -557.13580676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13576046 eV
energy without entropy = -89.16635895 energy(sigma->0) = -89.14595996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5412740E-05 (-0.1539201E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0248165 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1041.09066964
-Hartree energ DENC = -3015.55743223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14307565
PAW double counting = 5348.16009423 -5286.50296873
entropy T*S EENTRO = 0.03060255
eigenvalues EBANDS = -557.13495817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13576587 eV
energy without entropy = -89.16636842 energy(sigma->0) = -89.14596672
--------------------------------------------------------------------------------------------------------
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 -79.5651 2 -79.8967 3 -79.5123 4 -79.0710 5 -93.0241
6 -93.2748 7 -93.0947 8 -93.9045 9 -39.5192 10 -39.5434
11 -39.6928 12 -39.6165 13 -39.6646 14 -39.6492 15 -40.4513
16 -39.9091 17 -40.0192 18 -41.0128
E-fermi : -5.6053 XC(G=0): -2.6046 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1374 2.00000
2 -23.7496 2.00000
3 -23.3617 2.00000
4 -22.5020 2.00000
5 -14.1272 2.00000
6 -13.1128 2.00000
7 -12.7351 2.00000
8 -11.1052 2.00000
9 -10.3511 2.00000
10 -9.9616 2.00000
11 -9.3446 2.00000
12 -9.1988 2.00000
13 -9.0514 2.00000
14 -8.8607 2.00000
15 -8.4257 2.00000
16 -8.1975 2.00000
17 -7.9787 2.00000
18 -7.4150 2.00000
19 -7.3189 2.00000
20 -6.9360 2.00000
21 -6.8063 2.00000
22 -6.2722 2.00003
23 -6.0123 2.01425
24 -5.8472 2.07084
25 -5.7383 1.89436
26 -1.0258 -0.00000
27 0.0783 0.00000
28 0.4882 0.00000
29 0.5077 0.00000
30 0.6176 0.00000
31 1.0274 0.00000
32 1.3402 0.00000
33 1.4961 0.00000
34 1.6008 0.00000
35 1.7083 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1377 2.00000
2 -23.7501 2.00000
3 -23.3623 2.00000
4 -22.5024 2.00000
5 -14.1274 2.00000
6 -13.1130 2.00000
7 -12.7356 2.00000
8 -11.1057 2.00000
9 -10.3494 2.00000
10 -9.9630 2.00000
11 -9.3460 2.00000
12 -9.1998 2.00000
13 -9.0516 2.00000
14 -8.8606 2.00000
15 -8.4262 2.00000
16 -8.1980 2.00000
17 -7.9792 2.00000
18 -7.4159 2.00000
19 -7.3199 2.00000
20 -6.9374 2.00000
21 -6.8081 2.00000
22 -6.2704 2.00003
23 -6.0112 2.01452
24 -5.8487 2.07090
25 -5.7437 1.91421
26 -1.0161 -0.00000
27 0.1830 0.00000
28 0.4979 0.00000
29 0.5705 0.00000
30 0.6016 0.00000
31 0.9496 0.00000
32 1.0931 0.00000
33 1.4778 0.00000
34 1.5373 0.00000
35 1.6882 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1378 2.00000
2 -23.7501 2.00000
3 -23.3623 2.00000
4 -22.5025 2.00000
5 -14.1262 2.00000
6 -13.1132 2.00000
7 -12.7396 2.00000
8 -11.0989 2.00000
9 -10.3470 2.00000
10 -9.9639 2.00000
11 -9.3537 2.00000
12 -9.2053 2.00000
13 -9.0519 2.00000
14 -8.8678 2.00000
15 -8.4267 2.00000
16 -8.1766 2.00000
17 -7.9883 2.00000
18 -7.4061 2.00000
19 -7.3144 2.00000
20 -6.9393 2.00000
21 -6.8051 2.00000
22 -6.2771 2.00002
23 -6.0039 2.01634
24 -5.8650 2.06939
25 -5.7423 1.90908
26 -0.9975 -0.00000
27 0.1192 0.00000
28 0.4017 0.00000
29 0.5215 0.00000
30 0.9626 0.00000
31 1.0170 0.00000
32 1.1010 0.00000
33 1.2861 0.00000
34 1.5231 0.00000
35 1.6508 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1378 2.00000
2 -23.7502 2.00000
3 -23.3622 2.00000
4 -22.5024 2.00000
5 -14.1274 2.00000
6 -13.1130 2.00000
7 -12.7354 2.00000
8 -11.1056 2.00000
9 -10.3511 2.00000
10 -9.9619 2.00000
11 -9.3450 2.00000
12 -9.1996 2.00000
13 -9.0529 2.00000
14 -8.8612 2.00000
15 -8.4247 2.00000
16 -8.1981 2.00000
17 -7.9807 2.00000
18 -7.4155 2.00000
19 -7.3202 2.00000
20 -6.9368 2.00000
21 -6.8053 2.00000
22 -6.2728 2.00003
23 -6.0129 2.01410
24 -5.8487 2.07090
25 -5.7407 1.90320
26 -1.0187 -0.00000
27 0.1639 0.00000
28 0.4464 0.00000
29 0.5798 0.00000
30 0.7065 0.00000
31 0.8333 0.00000
32 1.2041 0.00000
33 1.3500 0.00000
34 1.6094 0.00000
35 1.7313 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1377 2.00000
2 -23.7501 2.00000
3 -23.3622 2.00000
4 -22.5024 2.00000
5 -14.1262 2.00000
6 -13.1132 2.00000
7 -12.7398 2.00000
8 -11.0990 2.00000
9 -10.3451 2.00000
10 -9.9645 2.00000
11 -9.3545 2.00000
12 -9.2057 2.00000
13 -9.0517 2.00000
14 -8.8672 2.00000
15 -8.4267 2.00000
16 -8.1768 2.00000
17 -7.9883 2.00000
18 -7.4064 2.00000
19 -7.3144 2.00000
20 -6.9398 2.00000
21 -6.8062 2.00000
22 -6.2744 2.00002
23 -6.0023 2.01678
24 -5.8651 2.06937
25 -5.7473 1.92674
26 -0.9891 -0.00000
27 0.2239 0.00000
28 0.4654 0.00000
29 0.5945 0.00000
30 0.8589 0.00000
31 0.8751 0.00000
32 1.1415 0.00000
33 1.2946 0.00000
34 1.3971 0.00000
35 1.5417 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1376 2.00000
2 -23.7501 2.00000
3 -23.3623 2.00000
4 -22.5024 2.00000
5 -14.1262 2.00000
6 -13.1130 2.00000
7 -12.7397 2.00000
8 -11.0989 2.00000
9 -10.3467 2.00000
10 -9.9637 2.00000
11 -9.3536 2.00000
12 -9.2055 2.00000
13 -9.0529 2.00000
14 -8.8678 2.00000
15 -8.4251 2.00000
16 -8.1768 2.00000
17 -7.9898 2.00000
18 -7.4059 2.00000
19 -7.3149 2.00000
20 -6.9391 2.00000
21 -6.8032 2.00000
22 -6.2769 2.00002
23 -6.0038 2.01637
24 -5.8652 2.06935
25 -5.7440 1.91534
26 -0.9942 -0.00000
27 0.1743 0.00000
28 0.4698 0.00000
29 0.5956 0.00000
30 0.9312 0.00000
31 0.9439 0.00000
32 1.0107 0.00000
33 1.3558 0.00000
34 1.3786 0.00000
35 1.5434 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1377 2.00000
2 -23.7501 2.00000
3 -23.3623 2.00000
4 -22.5024 2.00000
5 -14.1274 2.00000
6 -13.1130 2.00000
7 -12.7356 2.00000
8 -11.1056 2.00000
9 -10.3491 2.00000
10 -9.9626 2.00000
11 -9.3459 2.00000
12 -9.2000 2.00000
13 -9.0527 2.00000
14 -8.8605 2.00000
15 -8.4247 2.00000
16 -8.1982 2.00000
17 -7.9806 2.00000
18 -7.4159 2.00000
19 -7.3204 2.00000
20 -6.9371 2.00000
21 -6.8064 2.00000
22 -6.2700 2.00003
23 -6.0109 2.01458
24 -5.8491 2.07091
25 -5.7457 1.92139
26 -1.0151 -0.00000
27 0.2217 0.00000
28 0.5300 0.00000
29 0.5592 0.00000
30 0.7953 0.00000
31 0.9361 0.00000
32 1.1549 0.00000
33 1.3030 0.00000
34 1.3989 0.00000
35 1.5166 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1373 2.00000
2 -23.7497 2.00000
3 -23.3619 2.00000
4 -22.5021 2.00000
5 -14.1261 2.00000
6 -13.1129 2.00000
7 -12.7396 2.00000
8 -11.0985 2.00000
9 -10.3445 2.00000
10 -9.9642 2.00000
11 -9.3540 2.00000
12 -9.2056 2.00000
13 -9.0525 2.00000
14 -8.8668 2.00000
15 -8.4248 2.00000
16 -8.1766 2.00000
17 -7.9894 2.00000
18 -7.4057 2.00000
19 -7.3145 2.00000
20 -6.9389 2.00000
21 -6.8041 2.00000
22 -6.2737 2.00002
23 -6.0015 2.01698
24 -5.8645 2.06949
25 -5.7484 1.93041
26 -0.9906 -0.00000
27 0.2616 0.00000
28 0.5277 0.00000
29 0.5882 0.00000
30 0.8875 0.00000
31 1.0289 0.00000
32 1.1841 0.00000
33 1.2026 0.00000
34 1.3620 0.00000
35 1.5964 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
13.659 -16.735 -0.047 -0.021 -0.000 0.059 0.027 0.000
-16.735 20.533 0.060 0.027 0.000 -0.076 -0.034 -0.000
-0.047 0.060 -10.228 0.012 -0.038 12.630 -0.016 0.051
-0.021 0.027 0.012 -10.228 0.060 -0.016 12.632 -0.081
-0.000 0.000 -0.038 0.060 -10.317 0.051 -0.081 12.751
0.059 -0.076 12.630 -0.016 0.051 -15.516 0.021 -0.068
0.027 -0.034 -0.016 12.632 -0.081 0.021 -15.518 0.109
0.000 -0.000 0.051 -0.081 12.751 -0.068 0.109 -15.678
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.164 0.070 0.004 0.066 0.029 0.001
0.567 0.139 0.153 0.069 -0.000 0.030 0.013 0.000
0.164 0.153 2.268 -0.022 0.074 0.282 -0.016 0.052
0.070 0.069 -0.022 2.286 -0.117 -0.016 0.287 -0.083
0.004 -0.000 0.074 -0.117 2.444 0.052 -0.083 0.405
0.066 0.030 0.282 -0.016 0.052 0.039 -0.005 0.015
0.029 0.013 -0.016 0.287 -0.083 -0.005 0.042 -0.023
0.001 0.000 0.052 -0.083 0.405 0.015 -0.023 0.075
------------------------ 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 -21.67146 1232.95430 -170.19432 -88.29845 -47.40937 -710.62353
Hartree 726.69897 1665.09726 623.75733 -58.36321 -40.82035 -474.71643
E(xc) -203.62598 -202.86158 -203.76110 -0.22162 -0.28159 -0.70105
Local -1285.26309 -3455.00925 -1039.54720 142.39653 86.78283 1166.41084
n-local 12.13349 13.27640 16.19123 1.39076 2.46267 0.19173
augment 7.58805 6.89745 7.35040 0.09550 -0.27669 0.78653
Kinetic 748.63590 731.54580 750.38734 2.74891 -0.25970 24.62336
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9710505 -0.5665706 -8.2832652 -0.2515766 0.1978050 5.9714510
in kB -12.7710363 -0.9077465 -13.2712597 -0.4030703 0.3169187 9.5673234
external PRESSURE = -8.9833475 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
-----------------------------------------------------------------------------------------------
-.324E+02 0.193E+03 0.669E+02 0.322E+02 -.212E+03 -.756E+02 -.186E+00 0.193E+02 0.891E+01 0.188E-03 -.429E-03 -.885E-04
-.959E+02 -.331E+02 0.161E+03 0.966E+02 0.309E+02 -.180E+03 -.550E+00 0.955E+00 0.190E+02 -.184E-04 0.444E-03 0.285E-03
0.517E+02 0.602E+02 -.173E+03 -.433E+02 -.624E+02 0.189E+03 -.853E+01 0.229E+01 -.153E+02 -.258E-04 0.149E-03 0.412E-03
0.726E+02 -.141E+03 -.434E+01 -.755E+02 0.156E+03 -.437E+01 0.386E+01 -.170E+02 0.852E+01 0.271E-03 0.270E-03 0.793E-05
0.117E+03 0.142E+03 -.118E+02 -.120E+03 -.144E+03 0.122E+02 0.285E+01 0.958E+00 -.808E+00 0.191E-03 0.979E-04 0.123E-03
-.171E+03 0.616E+02 0.409E+02 0.174E+03 -.645E+02 -.391E+02 -.280E+01 0.318E+01 -.184E+01 -.657E-04 -.541E-03 0.267E-03
0.108E+03 -.819E+02 -.134E+03 -.108E+03 0.800E+02 0.137E+03 0.121E+01 0.138E+01 -.424E+01 0.119E-03 -.109E-03 -.462E-04
-.327E+02 -.146E+03 0.542E+02 0.456E+02 0.147E+03 -.551E+02 -.140E+02 -.871E+00 0.173E+01 -.216E-03 0.465E-03 0.340E-03
0.104E+02 0.414E+02 -.286E+02 -.104E+02 -.438E+02 0.303E+02 0.217E-01 0.255E+01 -.182E+01 -.175E-04 -.368E-04 0.210E-04
0.453E+02 0.151E+02 0.269E+02 -.476E+02 -.151E+02 -.288E+02 0.236E+01 -.810E-02 0.197E+01 -.223E-04 -.215E-04 0.166E-04
-.321E+02 0.254E+02 0.353E+02 0.332E+02 -.265E+02 -.374E+02 -.138E+01 0.162E+01 0.222E+01 0.450E-05 -.406E-04 0.168E-04
-.447E+02 0.536E+01 -.288E+02 0.465E+02 -.503E+01 0.309E+02 -.195E+01 -.215E+00 -.236E+01 0.208E-04 -.198E-04 0.279E-04
0.492E+02 -.686E+01 -.169E+02 -.519E+02 0.710E+01 0.168E+02 0.294E+01 0.269E+00 -.440E+00 0.433E-06 -.242E-04 0.384E-04
-.487E+01 -.169E+02 -.497E+02 0.615E+01 0.178E+02 0.524E+02 -.108E+01 -.546E+00 -.290E+01 -.143E-04 -.116E-04 -.735E-05
0.951E+01 -.352E+02 0.332E+02 -.845E+01 0.391E+02 -.395E+02 -.794E+00 -.247E+01 0.459E+01 0.201E-04 0.116E-05 0.664E-04
-.127E+02 -.283E+02 0.409E+02 0.123E+02 0.293E+02 -.424E+02 -.738E+00 -.105E+01 0.248E+01 -.773E-05 0.427E-04 0.427E-04
-.391E+02 -.315E+02 -.219E+02 0.417E+02 0.332E+02 0.246E+02 -.207E+01 -.141E+01 -.233E+01 -.584E-04 0.103E-04 -.117E-04
0.219E+02 -.354E+02 -.274E+01 -.236E+02 0.331E+02 0.837E+01 0.134E+01 0.232E+01 -.485E+01 0.369E-04 -.141E-04 0.425E-04
-----------------------------------------------------------------------------------------------
0.195E+02 -.112E+02 -.125E+02 -.711E-13 0.284E-13 -.373E-13 -.195E+02 0.112E+02 0.125E+02 0.405E-03 0.232E-03 0.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69582 2.26481 4.81613 -0.313010 -0.007985 0.201538
5.47384 4.70181 3.92276 0.173347 -1.217606 0.310414
3.32160 3.65723 6.67444 -0.059942 0.027300 0.244962
3.52112 6.11864 5.60303 0.936789 -1.378333 -0.190677
3.31376 2.33287 5.73747 0.210151 -0.497172 -0.396164
5.98962 3.16882 4.38717 0.022183 0.188236 -0.001101
2.87317 5.23829 6.88038 0.621074 -0.516071 -0.859366
5.01943 6.20339 4.36104 -0.990793 -0.087754 0.881783
3.29938 1.11425 6.60797 -0.007323 0.163640 -0.112484
2.15323 2.34488 4.78394 0.099275 0.024979 0.153964
6.66821 2.40883 3.27175 -0.248119 0.496208 0.124633
6.94383 3.29590 5.54457 -0.181839 0.119169 -0.176083
1.36855 5.16045 7.04986 0.280886 0.510146 -0.506084
3.39935 5.54839 8.23930 0.205361 0.426785 -0.141362
3.48792 7.91542 4.24402 0.273456 1.439202 -1.688705
5.32076 6.85229 2.97321 -1.123996 -0.062104 0.945591
5.90664 6.80485 5.33403 0.481348 0.339109 0.428142
3.34465 7.59407 4.87951 -0.378849 0.032249 0.780998
-----------------------------------------------------------------------------------
total drift: -0.003462 0.017802 -0.009039
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1357658750 eV
energy without entropy= -89.1663684215 energy(sigma->0) = -89.14596672
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.210
2 1.238 2.960 0.005 4.203
3 1.236 2.980 0.005 4.221
4 1.248 2.878 0.004 4.129
5 0.671 0.953 0.306 1.930
6 0.669 0.934 0.288 1.891
7 0.669 0.926 0.282 1.877
8 0.674 0.855 0.232 1.761
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.149 0.001 0.000 0.149
12 0.150 0.001 0.000 0.151
13 0.148 0.001 0.000 0.149
14 0.151 0.001 0.000 0.152
15 0.171 0.001 0.000 0.172
16 0.141 0.001 0.000 0.141
17 0.156 0.001 0.000 0.157
18 0.155 0.002 0.000 0.158
--------------------------------------------------
tot 9.16 15.46 1.13 25.75
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 162.211
User time (sec): 161.307
System time (sec): 0.904
Elapsed time (sec): 162.392
Maximum memory used (kb): 891508.
Average memory used (kb): N/A
Minor page faults: 176819
Major page faults: 0
Voluntary context switches: 2547