./iterations/neb0_image04_iter193_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 05:29:48
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 0.253 0.488- 6 1.64 5 1.64
2 0.544 0.500 0.416- 6 1.63 8 1.65
3 0.294 0.351 0.676- 5 1.63 7 1.64
4 0.284 0.589 0.565- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.593 0.347 0.444- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.254 0.507 0.705- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.563 0.663 0.399- 15 1.48 17 1.50 16 1.50 2 1.65
9 0.340 0.105 0.650- 5 1.48
10 0.216 0.219 0.471- 5 1.49
11 0.648 0.290 0.317- 6 1.49
12 0.694 0.345 0.554- 6 1.50
13 0.111 0.517 0.743- 7 1.49
14 0.341 0.556 0.814- 7 1.48
15 0.434 0.733 0.421- 8 1.48
16 0.610 0.691 0.260- 8 1.50
17 0.664 0.712 0.499- 8 1.50
18 0.232 0.666 0.539- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465496760 0.252912770 0.488453290
0.544264130 0.500234910 0.415971870
0.293746250 0.350514280 0.676260260
0.283771180 0.588783650 0.564578700
0.325529530 0.229606200 0.570981840
0.592514730 0.346680470 0.443599960
0.253871760 0.506621160 0.704545700
0.562742240 0.663046780 0.399480550
0.340206880 0.104879290 0.650169100
0.215774640 0.218925470 0.471436200
0.647943240 0.290156510 0.316825380
0.693743390 0.345086510 0.553939120
0.110621580 0.517047500 0.743205090
0.341223130 0.556069760 0.813681050
0.433826230 0.732786590 0.420532480
0.609550270 0.691220910 0.259722410
0.663542910 0.711788640 0.498631880
0.231717200 0.666156490 0.539043220
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)
0.46549676 0.25291277 0.48845329
0.54426413 0.50023491 0.41597187
0.29374625 0.35051428 0.67626026
0.28377118 0.58878365 0.56457870
0.32552953 0.22960620 0.57098184
0.59251473 0.34668047 0.44359996
0.25387176 0.50662116 0.70454570
0.56274224 0.66304678 0.39948055
0.34020688 0.10487929 0.65016910
0.21577464 0.21892547 0.47143620
0.64794324 0.29015651 0.31682538
0.69374339 0.34508651 0.55393912
0.11062158 0.51704750 0.74320509
0.34122313 0.55606976 0.81368105
0.43382623 0.73278659 0.42053248
0.60955027 0.69122091 0.25972241
0.66354291 0.71178864 0.49863188
0.23171720 0.66615649 0.53904322
position of ions in cartesian coordinates (Angst):
4.65496760 2.52912770 4.88453290
5.44264130 5.00234910 4.15971870
2.93746250 3.50514280 6.76260260
2.83771180 5.88783650 5.64578700
3.25529530 2.29606200 5.70981840
5.92514730 3.46680470 4.43599960
2.53871760 5.06621160 7.04545700
5.62742240 6.63046780 3.99480550
3.40206880 1.04879290 6.50169100
2.15774640 2.18925470 4.71436200
6.47943240 2.90156510 3.16825380
6.93743390 3.45086510 5.53939120
1.10621580 5.17047500 7.43205090
3.41223130 5.56069760 8.13681050
4.33826230 7.32786590 4.20532480
6.09550270 6.91220910 2.59722410
6.63542910 7.11788640 4.98631880
2.31717200 6.66156490 5.39043220
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4062 (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 : 640
total energy-change (2. order) : 0.3632856E+03 (-0.1435748E+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 = 935.36550313
-Hartree energ DENC = -2728.59121899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90787471
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00177649
eigenvalues EBANDS = -276.12312049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.28563283 eV
energy without entropy = 363.28385634 energy(sigma->0) = 363.28504067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3621655E+03 (-0.3493491E+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 = 935.36550313
-Hartree energ DENC = -2728.59121899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90787471
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00283553
eigenvalues EBANDS = -638.28966499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.12014738 eV
energy without entropy = 1.11731185 energy(sigma->0) = 1.11920220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9730826E+02 (-0.9701198E+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 = 935.36550313
-Hartree energ DENC = -2728.59121899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90787471
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02205741
eigenvalues EBANDS = -735.61715024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.18811599 eV
energy without entropy = -96.21017340 energy(sigma->0) = -96.19546846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4097462E+01 (-0.4087621E+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 = 935.36550313
-Hartree energ DENC = -2728.59121899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90787471
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02665590
eigenvalues EBANDS = -739.71921093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28557820 eV
energy without entropy = -100.31223409 energy(sigma->0) = -100.29446350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7777392E-01 (-0.7774699E-01)
number of electron 49.9999875 magnetization
augmentation part 2.6860720 magnetization
Broyden mixing:
rms(total) = 0.22358E+01 rms(broyden)= 0.22348E+01
rms(prec ) = 0.27495E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2728.59121899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90787471
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02633872
eigenvalues EBANDS = -739.79666767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36335211 eV
energy without entropy = -100.38969083 energy(sigma->0) = -100.37213169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8713773E+01 (-0.3113680E+01)
number of electron 49.9999896 magnetization
augmentation part 2.1223523 magnetization
Broyden mixing:
rms(total) = 0.11650E+01 rms(broyden)= 0.11646E+01
rms(prec ) = 0.13025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
1.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2832.95318616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65927298
PAW double counting = 3117.93782031 -3056.37612300
entropy T*S EENTRO = 0.02569791
eigenvalues EBANDS = -631.94371517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64957878 eV
energy without entropy = -91.67527670 energy(sigma->0) = -91.65814475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8639713E+00 (-0.1789381E+00)
number of electron 49.9999898 magnetization
augmentation part 2.0378296 magnetization
Broyden mixing:
rms(total) = 0.48273E+00 rms(broyden)= 0.48266E+00
rms(prec ) = 0.59296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1330 1.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2860.16205774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77894203
PAW double counting = 4748.47386577 -4687.03726726
entropy T*S EENTRO = 0.02594107
eigenvalues EBANDS = -605.86568571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78560751 eV
energy without entropy = -90.81154858 energy(sigma->0) = -90.79425453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4100121E+00 (-0.5675459E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0583784 magnetization
Broyden mixing:
rms(total) = 0.16443E+00 rms(broyden)= 0.16441E+00
rms(prec ) = 0.23151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
2.1750 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2876.45379306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07257933
PAW double counting = 5490.29269907 -5428.87109011
entropy T*S EENTRO = 0.02488220
eigenvalues EBANDS = -590.44152720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37559544 eV
energy without entropy = -90.40047764 energy(sigma->0) = -90.38388951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9406138E-01 (-0.1251743E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0624529 magnetization
Broyden mixing:
rms(total) = 0.47620E-01 rms(broyden)= 0.47575E-01
rms(prec ) = 0.96792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
2.2826 1.1448 1.1448 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2892.29440798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05478295
PAW double counting = 5782.07527299 -5720.70460032
entropy T*S EENTRO = 0.02668839
eigenvalues EBANDS = -575.43992443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28153407 eV
energy without entropy = -90.30822246 energy(sigma->0) = -90.29043020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9311700E-02 (-0.2976877E-02)
number of electron 49.9999897 magnetization
augmentation part 2.0556988 magnetization
Broyden mixing:
rms(total) = 0.32698E-01 rms(broyden)= 0.32689E-01
rms(prec ) = 0.67876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.2277 1.7129 1.0742 1.0742 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2898.20221126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31185196
PAW double counting = 5812.92415510 -5751.56482022
entropy T*S EENTRO = 0.02567820
eigenvalues EBANDS = -569.76753049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27222237 eV
energy without entropy = -90.29790057 energy(sigma->0) = -90.28078177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2197992E-02 (-0.1154599E-02)
number of electron 49.9999897 magnetization
augmentation part 2.0546709 magnetization
Broyden mixing:
rms(total) = 0.23126E-01 rms(broyden)= 0.23090E-01
rms(prec ) = 0.48977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
2.3753 2.3753 1.0585 1.0585 0.8397 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2902.39730017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41148169
PAW double counting = 5790.71900512 -5729.33774602
entropy T*S EENTRO = 0.02471699
eigenvalues EBANDS = -565.69523230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27442036 eV
energy without entropy = -90.29913735 energy(sigma->0) = -90.28265936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2006971E-02 (-0.3055124E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0542549 magnetization
Broyden mixing:
rms(total) = 0.12206E-01 rms(broyden)= 0.12164E-01
rms(prec ) = 0.28526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.6203 2.6203 1.1852 1.1852 0.9826 0.7912 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2905.43964443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49423427
PAW double counting = 5779.58871166 -5718.19702369
entropy T*S EENTRO = 0.02595849
eigenvalues EBANDS = -562.74931796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27642733 eV
energy without entropy = -90.30238582 energy(sigma->0) = -90.28508016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4228646E-02 (-0.2691798E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0564364 magnetization
Broyden mixing:
rms(total) = 0.95916E-02 rms(broyden)= 0.95881E-02
rms(prec ) = 0.18659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
3.1158 2.4760 1.7950 1.1352 1.1352 0.9395 0.7751 0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2906.74019923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48283383
PAW double counting = 5757.88875283 -5696.47783102
entropy T*S EENTRO = 0.02536626
eigenvalues EBANDS = -561.46023298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28065598 eV
energy without entropy = -90.30602223 energy(sigma->0) = -90.28911140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3568195E-02 (-0.1072372E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0557392 magnetization
Broyden mixing:
rms(total) = 0.41491E-02 rms(broyden)= 0.41469E-02
rms(prec ) = 0.96345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6926
4.5957 2.6290 2.1758 1.1517 1.1517 1.0534 0.9551 0.7603 0.7603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2908.37428665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52320717
PAW double counting = 5762.56472861 -5701.15523059
entropy T*S EENTRO = 0.02552214
eigenvalues EBANDS = -559.86881918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28422417 eV
energy without entropy = -90.30974631 energy(sigma->0) = -90.29273155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2895336E-02 (-0.5742130E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0546658 magnetization
Broyden mixing:
rms(total) = 0.34441E-02 rms(broyden)= 0.34425E-02
rms(prec ) = 0.62381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
4.9356 2.6426 2.3097 1.1529 1.1529 1.1891 1.1891 0.9507 0.7659 0.7659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2909.00024070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52365764
PAW double counting = 5760.91881274 -5699.51026111
entropy T*S EENTRO = 0.02543195
eigenvalues EBANDS = -559.24517436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28711951 eV
energy without entropy = -90.31255146 energy(sigma->0) = -90.29559682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.2258046E-02 (-0.3688032E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0554825 magnetization
Broyden mixing:
rms(total) = 0.25291E-02 rms(broyden)= 0.25249E-02
rms(prec ) = 0.42749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8292
6.1395 2.9485 2.4533 1.9195 1.1351 1.1351 0.7694 0.7694 0.9778 0.9778
0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2909.05315543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51544055
PAW double counting = 5759.99571762 -5698.58607384
entropy T*S EENTRO = 0.02560657
eigenvalues EBANDS = -559.18756736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28937755 eV
energy without entropy = -90.31498412 energy(sigma->0) = -90.29791308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8873481E-03 (-0.1153117E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0554754 magnetization
Broyden mixing:
rms(total) = 0.20975E-02 rms(broyden)= 0.20969E-02
rms(prec ) = 0.29588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7471
6.1930 2.9004 2.3846 2.0251 1.1246 1.1246 0.9446 0.9446 0.7720 0.7720
0.9220 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2909.05517908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51110235
PAW double counting = 5760.09890872 -5698.69005871
entropy T*S EENTRO = 0.02551497
eigenvalues EBANDS = -559.18120748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29026490 eV
energy without entropy = -90.31577987 energy(sigma->0) = -90.29876989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3224604E-03 (-0.1071337E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0551008 magnetization
Broyden mixing:
rms(total) = 0.89942E-03 rms(broyden)= 0.89679E-03
rms(prec ) = 0.14794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
6.8470 3.4532 2.4448 2.2344 1.0243 1.0243 0.7712 0.7712 1.1075 1.1075
1.0948 0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2909.07997633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51187909
PAW double counting = 5761.06508166 -5699.65644919
entropy T*S EENTRO = 0.02548116
eigenvalues EBANDS = -559.15725809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29058736 eV
energy without entropy = -90.31606852 energy(sigma->0) = -90.29908108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2968645E-03 (-0.3723208E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0551102 magnetization
Broyden mixing:
rms(total) = 0.98978E-03 rms(broyden)= 0.98950E-03
rms(prec ) = 0.13130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8527
7.1021 3.9239 2.5457 2.4144 1.6525 1.1184 1.1184 0.9715 0.9715 0.8898
0.7674 0.7674 0.8471 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2909.06281956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51068566
PAW double counting = 5761.57724081 -5700.16818641
entropy T*S EENTRO = 0.02547841
eigenvalues EBANDS = -559.17393747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29088423 eV
energy without entropy = -90.31636264 energy(sigma->0) = -90.29937703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8556020E-04 (-0.6187083E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0551094 magnetization
Broyden mixing:
rms(total) = 0.73656E-03 rms(broyden)= 0.73655E-03
rms(prec ) = 0.96510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
7.4702 4.3156 2.6227 2.5149 1.5521 1.5521 1.0196 1.0196 1.1546 1.1546
0.7699 0.7699 0.9496 0.9496 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2909.06587396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51104314
PAW double counting = 5761.40298657 -5699.99385785
entropy T*S EENTRO = 0.02548210
eigenvalues EBANDS = -559.17140413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29096979 eV
energy without entropy = -90.31645189 energy(sigma->0) = -90.29946382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.7270845E-04 (-0.2260289E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0551073 magnetization
Broyden mixing:
rms(total) = 0.31933E-03 rms(broyden)= 0.31826E-03
rms(prec ) = 0.43386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9139
7.6304 4.7248 2.7030 2.7030 2.0177 1.4517 1.0103 1.0103 1.1213 1.1213
0.7703 0.7703 0.9757 0.9757 0.9079 0.7279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2909.05376876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51078078
PAW double counting = 5760.64407024 -5699.23490511
entropy T*S EENTRO = 0.02549342
eigenvalues EBANDS = -559.18336740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29104249 eV
energy without entropy = -90.31653591 energy(sigma->0) = -90.29954030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1268896E-04 (-0.3414373E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0551352 magnetization
Broyden mixing:
rms(total) = 0.32609E-03 rms(broyden)= 0.32604E-03
rms(prec ) = 0.41378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8698
7.6995 4.7955 2.8364 2.5662 2.0858 1.4057 1.0431 1.0431 1.0766 1.0766
0.7702 0.7702 0.8898 0.9353 0.9353 0.9290 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2909.05299908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51079957
PAW double counting = 5760.54367670 -5699.13449545
entropy T*S EENTRO = 0.02548823
eigenvalues EBANDS = -559.18417948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29105518 eV
energy without entropy = -90.31654341 energy(sigma->0) = -90.29955126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2891707E-05 (-0.9168871E-07)
number of electron 49.9999897 magnetization
augmentation part 2.0551352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.36550313
-Hartree energ DENC = -2909.05520218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51091387
PAW double counting = 5760.57237844 -5699.16320768
entropy T*S EENTRO = 0.02549186
eigenvalues EBANDS = -559.18208671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29105808 eV
energy without entropy = -90.31654994 energy(sigma->0) = -90.29955536
--------------------------------------------------------------------------------------------------------
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 -79.6354 2 -79.5691 3 -79.6073 4 -79.5413 5 -93.0522
6 -93.0815 7 -92.8926 8 -92.6340 9 -39.6141 10 -39.5977
11 -39.5874 12 -39.5938 13 -39.4919 14 -39.4025 15 -39.6145
16 -39.5011 17 -39.6000 18 -43.9943
E-fermi : -5.6810 XC(G=0): -2.6559 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1898 2.00000
2 -23.9059 2.00000
3 -23.5849 2.00000
4 -23.2715 2.00000
5 -14.0909 2.00000
6 -13.4101 2.00000
7 -12.5370 2.00000
8 -11.5109 2.00000
9 -10.4118 2.00000
10 -9.8532 2.00000
11 -9.3118 2.00000
12 -9.2917 2.00000
13 -8.7897 2.00000
14 -8.7304 2.00000
15 -8.3676 2.00000
16 -8.0546 2.00000
17 -7.8173 2.00000
18 -7.2673 2.00000
19 -7.1847 2.00000
20 -7.0678 2.00000
21 -6.6913 2.00000
22 -6.3578 2.00002
23 -6.1703 2.00293
24 -5.8828 2.05212
25 -5.8278 1.94258
26 -0.0606 0.00000
27 0.2015 0.00000
28 0.5099 0.00000
29 0.6548 0.00000
30 0.9668 0.00000
31 1.1811 0.00000
32 1.4117 0.00000
33 1.5148 0.00000
34 1.5996 0.00000
35 1.7969 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1903 2.00000
2 -23.9063 2.00000
3 -23.5853 2.00000
4 -23.2721 2.00000
5 -14.0911 2.00000
6 -13.4104 2.00000
7 -12.5373 2.00000
8 -11.5118 2.00000
9 -10.4105 2.00000
10 -9.8541 2.00000
11 -9.3151 2.00000
12 -9.2916 2.00000
13 -8.7892 2.00000
14 -8.7296 2.00000
15 -8.3680 2.00000
16 -8.0559 2.00000
17 -7.8179 2.00000
18 -7.2672 2.00000
19 -7.1851 2.00000
20 -7.0698 2.00000
21 -6.6921 2.00000
22 -6.3599 2.00002
23 -6.1715 2.00286
24 -5.8791 2.04828
25 -5.8335 1.95974
26 0.1277 0.00000
27 0.2617 0.00000
28 0.4879 0.00000
29 0.5816 0.00000
30 0.8948 0.00000
31 1.0237 0.00000
32 1.3469 0.00000
33 1.4250 0.00000
34 1.6176 0.00000
35 1.7122 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1902 2.00000
2 -23.9063 2.00000
3 -23.5854 2.00000
4 -23.2722 2.00000
5 -14.0906 2.00000
6 -13.4104 2.00000
7 -12.5389 2.00000
8 -11.5118 2.00000
9 -10.4068 2.00000
10 -9.8559 2.00000
11 -9.3141 2.00000
12 -9.2965 2.00000
13 -8.7896 2.00000
14 -8.7246 2.00000
15 -8.3693 2.00000
16 -8.0566 2.00000
17 -7.8221 2.00000
18 -7.2638 2.00000
19 -7.1860 2.00000
20 -7.0697 2.00000
21 -6.6911 2.00000
22 -6.3542 2.00002
23 -6.1755 2.00262
24 -5.8840 2.05329
25 -5.8246 1.93219
26 0.0076 0.00000
27 0.2714 0.00000
28 0.4887 0.00000
29 0.6935 0.00000
30 0.9105 0.00000
31 1.0537 0.00000
32 1.1547 0.00000
33 1.5642 0.00000
34 1.7085 0.00000
35 1.7754 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1904 2.00000
2 -23.9063 2.00000
3 -23.5853 2.00000
4 -23.2721 2.00000
5 -14.0911 2.00000
6 -13.4104 2.00000
7 -12.5374 2.00000
8 -11.5117 2.00000
9 -10.4117 2.00000
10 -9.8538 2.00000
11 -9.3122 2.00000
12 -9.2924 2.00000
13 -8.7898 2.00000
14 -8.7308 2.00000
15 -8.3678 2.00000
16 -8.0562 2.00000
17 -7.8177 2.00000
18 -7.2676 2.00000
19 -7.1854 2.00000
20 -7.0689 2.00000
21 -6.6921 2.00000
22 -6.3580 2.00002
23 -6.1713 2.00287
24 -5.8830 2.05230
25 -5.8294 1.94757
26 -0.0016 0.00000
27 0.2252 0.00000
28 0.5651 0.00000
29 0.7112 0.00000
30 0.7286 0.00000
31 1.2581 0.00000
32 1.3398 0.00000
33 1.4591 0.00000
34 1.6044 0.00000
35 1.6789 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1901 2.00000
2 -23.9063 2.00000
3 -23.5853 2.00000
4 -23.2722 2.00000
5 -14.0906 2.00000
6 -13.4104 2.00000
7 -12.5388 2.00000
8 -11.5118 2.00000
9 -10.4051 2.00000
10 -9.8564 2.00000
11 -9.3170 2.00000
12 -9.2958 2.00000
13 -8.7886 2.00000
14 -8.7231 2.00000
15 -8.3692 2.00000
16 -8.0573 2.00000
17 -7.8223 2.00000
18 -7.2631 2.00000
19 -7.1858 2.00000
20 -7.0710 2.00000
21 -6.6911 2.00000
22 -6.3557 2.00002
23 -6.1757 2.00260
24 -5.8797 2.04887
25 -5.8292 1.94677
26 0.1892 0.00000
27 0.3250 0.00000
28 0.5214 0.00000
29 0.5984 0.00000
30 0.8281 0.00000
31 1.0449 0.00000
32 1.2033 0.00000
33 1.3936 0.00000
34 1.4430 0.00000
35 1.6960 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1902 2.00000
2 -23.9063 2.00000
3 -23.5852 2.00000
4 -23.2722 2.00000
5 -14.0906 2.00000
6 -13.4104 2.00000
7 -12.5389 2.00000
8 -11.5117 2.00000
9 -10.4064 2.00000
10 -9.8561 2.00000
11 -9.3140 2.00000
12 -9.2968 2.00000
13 -8.7892 2.00000
14 -8.7244 2.00000
15 -8.3689 2.00000
16 -8.0576 2.00000
17 -7.8221 2.00000
18 -7.2633 2.00000
19 -7.1857 2.00000
20 -7.0699 2.00000
21 -6.6910 2.00000
22 -6.3537 2.00002
23 -6.1759 2.00259
24 -5.8837 2.05300
25 -5.8256 1.93534
26 0.0303 0.00000
27 0.3105 0.00000
28 0.5418 0.00000
29 0.6980 0.00000
30 0.8853 0.00000
31 0.9898 0.00000
32 1.3093 0.00000
33 1.4555 0.00000
34 1.5351 0.00000
35 1.6278 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1904 2.00000
2 -23.9064 2.00000
3 -23.5850 2.00000
4 -23.2722 2.00000
5 -14.0911 2.00000
6 -13.4104 2.00000
7 -12.5374 2.00000
8 -11.5118 2.00000
9 -10.4101 2.00000
10 -9.8544 2.00000
11 -9.3152 2.00000
12 -9.2917 2.00000
13 -8.7887 2.00000
14 -8.7294 2.00000
15 -8.3678 2.00000
16 -8.0568 2.00000
17 -7.8179 2.00000
18 -7.2665 2.00000
19 -7.1851 2.00000
20 -7.0702 2.00000
21 -6.6920 2.00000
22 -6.3594 2.00002
23 -6.1716 2.00285
24 -5.8786 2.04770
25 -5.8344 1.96217
26 0.1227 0.00000
27 0.2981 0.00000
28 0.5613 0.00000
29 0.6932 0.00000
30 0.9143 0.00000
31 0.9832 0.00000
32 1.2394 0.00000
33 1.3704 0.00000
34 1.5190 0.00000
35 1.6449 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1898 2.00000
2 -23.9060 2.00000
3 -23.5849 2.00000
4 -23.2718 2.00000
5 -14.0905 2.00000
6 -13.4102 2.00000
7 -12.5386 2.00000
8 -11.5115 2.00000
9 -10.4046 2.00000
10 -9.8564 2.00000
11 -9.3167 2.00000
12 -9.2957 2.00000
13 -8.7879 2.00000
14 -8.7228 2.00000
15 -8.3685 2.00000
16 -8.0579 2.00000
17 -7.8219 2.00000
18 -7.2620 2.00000
19 -7.1848 2.00000
20 -7.0707 2.00000
21 -6.6903 2.00000
22 -6.3546 2.00002
23 -6.1757 2.00260
24 -5.8788 2.04798
25 -5.8296 1.94803
26 0.1759 0.00000
27 0.3580 0.00000
28 0.5793 0.00000
29 0.6238 0.00000
30 0.8973 0.00000
31 1.0960 0.00000
32 1.1845 0.00000
33 1.3431 0.00000
34 1.4913 0.00000
35 1.6124 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.034 -0.018 0.006 0.043 0.023 -0.007
-16.753 20.556 0.043 0.023 -0.008 -0.055 -0.029 0.010
-0.034 0.043 -10.242 0.020 -0.051 12.651 -0.027 0.068
-0.018 0.023 0.020 -10.238 0.059 -0.027 12.644 -0.079
0.006 -0.008 -0.051 0.059 -10.330 0.068 -0.079 12.767
0.043 -0.055 12.651 -0.027 0.068 -15.544 0.036 -0.092
0.023 -0.029 -0.027 12.644 -0.079 0.036 -15.535 0.106
-0.007 0.010 0.068 -0.079 12.767 -0.092 0.106 -15.701
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.118 0.063 -0.021 0.047 0.025 -0.008
0.577 0.139 0.110 0.059 -0.019 0.021 0.012 -0.004
0.118 0.110 2.282 -0.043 0.103 0.288 -0.028 0.070
0.063 0.059 -0.043 2.282 -0.117 -0.028 0.283 -0.081
-0.021 -0.019 0.103 -0.117 2.461 0.070 -0.081 0.408
0.047 0.021 0.288 -0.028 0.070 0.041 -0.008 0.020
0.025 0.012 -0.028 0.283 -0.081 -0.008 0.041 -0.023
-0.008 -0.004 0.070 -0.081 0.408 0.020 -0.023 0.076
------------------------ 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 164.13596 1060.30062 -289.07319 -39.07592 -149.41268 -616.21590
Hartree 914.99335 1457.11497 536.95166 -17.15839 -90.77710 -449.59510
E(xc) -204.40906 -203.47524 -204.55514 -0.09538 -0.20647 -0.35444
Local -1666.67249 -3061.40711 -841.52423 46.53250 230.99179 1055.39640
n-local 15.64902 15.74514 16.48180 -0.80179 0.02947 0.64240
augment 7.88969 6.19263 8.06709 0.71933 0.47955 0.26569
Kinetic 758.35095 715.32682 763.05947 9.84285 8.81629 9.54801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5295212 -2.6691040 -3.0594955 -0.0367983 -0.0791510 -0.3129443
in kB -4.0527414 -4.2763779 -4.9018543 -0.0589575 -0.1268140 -0.5013922
external PRESSURE = -4.4103246 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
-----------------------------------------------------------------------------------------------
-.484E+02 0.169E+03 0.636E+02 0.508E+02 -.183E+03 -.710E+02 -.236E+01 0.140E+02 0.744E+01 0.383E-03 -.123E-02 -.555E-03
-.531E+02 -.555E+02 0.899E+02 0.395E+02 0.541E+02 -.923E+02 0.136E+02 0.136E+01 0.240E+01 0.342E-03 -.114E-03 0.411E-04
0.688E+02 0.825E+02 -.163E+03 -.670E+02 -.895E+02 0.179E+03 -.178E+01 0.691E+01 -.153E+02 -.219E-03 -.267E-03 -.154E-03
0.558E+02 -.126E+03 0.548E+02 -.277E+02 0.110E+03 -.717E+02 -.281E+02 0.165E+02 0.169E+02 0.944E-04 0.141E-03 0.228E-03
0.909E+02 0.152E+03 0.346E+01 -.933E+02 -.155E+03 -.384E+01 0.246E+01 0.271E+01 0.312E+00 0.832E-03 -.701E-03 -.843E-03
-.160E+03 0.670E+02 0.400E+02 0.164E+03 -.677E+02 -.403E+02 -.365E+01 0.701E+00 0.348E+00 -.284E-03 -.114E-02 0.179E-03
0.817E+02 -.708E+02 -.153E+03 -.830E+02 0.731E+02 0.155E+03 0.128E+01 -.219E+01 -.228E+01 -.189E-03 0.315E-03 0.334E-03
-.524E+02 -.145E+03 0.471E+02 0.529E+02 0.149E+03 -.477E+02 -.331E+00 -.377E+01 0.445E+00 0.698E-04 0.643E-03 -.524E-04
0.360E+01 0.446E+02 -.249E+02 -.328E+01 -.473E+02 0.267E+02 -.327E+00 0.267E+01 -.171E+01 0.311E-04 -.135E-03 -.601E-04
0.411E+02 0.198E+02 0.304E+02 -.435E+02 -.200E+02 -.326E+02 0.234E+01 0.220E+00 0.214E+01 0.399E-05 -.999E-04 -.608E-04
-.286E+02 0.222E+02 0.407E+02 0.297E+02 -.234E+02 -.433E+02 -.115E+01 0.118E+01 0.267E+01 0.172E-04 -.146E-03 0.206E-04
-.434E+02 0.800E+01 -.278E+02 0.454E+02 -.803E+01 0.300E+02 -.209E+01 0.399E-01 -.229E+01 0.410E-04 -.877E-04 -.229E-04
0.456E+02 -.889E+01 -.242E+02 -.487E+02 0.908E+01 0.251E+02 0.303E+01 -.209E+00 -.834E+00 -.763E-04 0.485E-05 0.374E-04
-.158E+02 -.211E+02 -.455E+02 0.177E+02 0.222E+02 0.480E+02 -.189E+01 -.107E+01 -.235E+01 0.230E-04 0.745E-04 0.639E-04
0.178E+02 -.359E+02 0.996E+01 -.206E+02 0.375E+02 -.950E+01 0.276E+01 -.146E+01 -.479E+00 0.605E-04 0.167E-03 -.496E-05
-.166E+02 -.192E+02 0.389E+02 0.176E+02 0.198E+02 -.416E+02 -.929E+00 -.567E+00 0.284E+01 0.226E-05 0.112E-03 0.571E-05
-.318E+02 -.255E+02 -.192E+02 0.339E+02 0.265E+02 0.212E+02 -.206E+01 -.100E+01 -.204E+01 -.583E-04 0.811E-04 -.342E-04
0.600E+02 -.861E+02 0.286E+02 -.645E+02 0.928E+02 -.310E+02 0.437E+01 -.673E+01 0.244E+01 -.974E-04 0.274E-03 -.347E-04
-----------------------------------------------------------------------------------------------
0.148E+02 -.293E+02 -.107E+02 -.426E-13 -.128E-12 0.746E-13 -.148E+02 0.293E+02 0.107E+02 0.977E-03 -.211E-02 -.912E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65497 2.52913 4.88453 0.073534 0.074780 -0.012218
5.44264 5.00235 4.15972 0.026949 -0.024902 -0.004186
2.93746 3.50514 6.76260 0.038305 -0.097188 0.085325
2.83771 5.88784 5.64579 -0.034017 0.005931 -0.028496
3.25530 2.29606 5.70982 0.087021 -0.015616 -0.072363
5.92515 3.46680 4.43600 -0.015129 -0.012669 -0.010676
2.53872 5.06621 7.04546 -0.066252 0.104172 0.047383
5.62742 6.63047 3.99481 0.153866 -0.087801 -0.171481
3.40207 1.04879 6.50169 -0.005575 -0.042728 0.017004
2.15775 2.18925 4.71436 -0.066940 -0.013341 -0.044279
6.47943 2.90157 3.16825 -0.040024 0.003961 0.112278
6.93743 3.45087 5.53939 -0.046541 0.013191 -0.082459
1.10622 5.17047 7.43205 -0.080384 -0.015439 -0.005917
3.41223 5.56070 8.13681 0.064155 -0.005935 0.063738
4.33826 7.32787 4.20532 -0.028181 0.068364 -0.028497
6.09550 6.91221 2.59722 0.038541 0.003222 0.124342
6.63543 7.11789 4.98632 -0.012371 0.021597 -0.041533
2.31717 6.66156 5.39043 -0.086958 0.020400 0.052036
-----------------------------------------------------------------------------------
total drift: -0.003355 -0.000152 0.021098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2910580753 eV
energy without entropy= -90.3165499367 energy(sigma->0) = -90.29955536
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.978 0.004 4.216
2 1.231 2.982 0.004 4.217
3 1.234 2.985 0.005 4.223
4 1.243 2.958 0.010 4.210
5 0.670 0.959 0.312 1.941
6 0.667 0.953 0.311 1.932
7 0.674 0.967 0.306 1.947
8 0.686 0.975 0.204 1.865
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.994
User time (sec): 161.670
System time (sec): 1.324
Elapsed time (sec): 163.239
Maximum memory used (kb): 889116.
Average memory used (kb): N/A
Minor page faults: 161114
Major page faults: 0
Voluntary context switches: 4393