./iterations/neb0_image06_iter56_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:05:13
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 0.220 0.483- 6 1.65 5 1.65
2 0.539 0.468 0.405- 6 1.63 8 1.64
3 0.332 0.358 0.672- 5 1.64 7 1.65
4 0.366 0.593 0.555- 7 1.65 8 1.70
5 0.331 0.228 0.572- 9 1.48 10 1.50 3 1.64 1 1.65
6 0.595 0.319 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.294 0.518 0.684- 14 1.50 13 1.50 3 1.65 4 1.65
8 0.498 0.620 0.451- 17 1.50 16 1.50 2 1.64 4 1.70
9 0.330 0.110 0.663- 5 1.48
10 0.213 0.233 0.480- 5 1.50
11 0.658 0.261 0.323- 6 1.48
12 0.691 0.335 0.555- 6 1.49
13 0.146 0.538 0.680- 7 1.50
14 0.349 0.571 0.813- 7 1.50
15 0.368 0.785 0.425-
16 0.504 0.683 0.315- 8 1.50
17 0.599 0.689 0.537- 8 1.50
18 0.328 0.742 0.476-
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)
0.469607650 0.219906290 0.482693680
0.538518510 0.467950140 0.405252380
0.332294450 0.358330590 0.671799330
0.366033980 0.592856590 0.554941190
0.331421380 0.227525830 0.572326270
0.594596450 0.319442080 0.442777840
0.294385490 0.517980700 0.683806290
0.497549880 0.620144850 0.451402440
0.329505850 0.110105280 0.662940620
0.213404240 0.233119560 0.479645580
0.658155250 0.261460590 0.322824030
0.691316240 0.334892420 0.555250340
0.145768200 0.537800670 0.680171250
0.348565860 0.571447640 0.812518140
0.367598110 0.785385420 0.424575490
0.504281870 0.682895190 0.314968120
0.599269980 0.689378510 0.536837740
0.327812720 0.741895630 0.476327250
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)
0.46960765 0.21990629 0.48269368
0.53851851 0.46795014 0.40525238
0.33229445 0.35833059 0.67179933
0.36603398 0.59285659 0.55494119
0.33142138 0.22752583 0.57232627
0.59459645 0.31944208 0.44277784
0.29438549 0.51798070 0.68380629
0.49754988 0.62014485 0.45140244
0.32950585 0.11010528 0.66294062
0.21340424 0.23311956 0.47964558
0.65815525 0.26146059 0.32282403
0.69131624 0.33489242 0.55525034
0.14576820 0.53780067 0.68017125
0.34856586 0.57144764 0.81251814
0.36759811 0.78538542 0.42457549
0.50428187 0.68289519 0.31496812
0.59926998 0.68937851 0.53683774
0.32781272 0.74189563 0.47632725
position of ions in cartesian coordinates (Angst):
4.69607650 2.19906290 4.82693680
5.38518510 4.67950140 4.05252380
3.32294450 3.58330590 6.71799330
3.66033980 5.92856590 5.54941190
3.31421380 2.27525830 5.72326270
5.94596450 3.19442080 4.42777840
2.94385490 5.17980700 6.83806290
4.97549880 6.20144850 4.51402440
3.29505850 1.10105280 6.62940620
2.13404240 2.33119560 4.79645580
6.58155250 2.61460590 3.22824030
6.91316240 3.34892420 5.55250340
1.45768200 5.37800670 6.80171250
3.48565860 5.71447640 8.12518140
3.67598110 7.85385420 4.24575490
5.04281870 6.82895190 3.14968120
5.99269980 6.89378510 5.36837740
3.27812720 7.41895630 4.76327250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3749760E+03 (-0.1430638E+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 = 1147.61356721
-Hartree energ DENC = -2938.64652786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58484293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00056700
eigenvalues EBANDS = -267.30122077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.97604650 eV
energy without entropy = 374.97547950 energy(sigma->0) = 374.97585750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3702680E+03 (-0.3570370E+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 = 1147.61356721
-Hartree energ DENC = -2938.64652786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58484293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00199247
eigenvalues EBANDS = -637.57061510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.70807765 eV
energy without entropy = 4.70608517 energy(sigma->0) = 4.70741349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001684E+03 (-0.9983833E+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 = 1147.61356721
-Hartree energ DENC = -2938.64652786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58484293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851636
eigenvalues EBANDS = -737.75552030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46030367 eV
energy without entropy = -95.47882003 energy(sigma->0) = -95.46647579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4541138E+01 (-0.4530264E+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 = 1147.61356721
-Hartree energ DENC = -2938.64652786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58484293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02146442
eigenvalues EBANDS = -742.29960589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00144120 eV
energy without entropy = -100.02290562 energy(sigma->0) = -100.00859600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9414934E-01 (-0.9411091E-01)
number of electron 50.0000043 magnetization
augmentation part 2.6989748 magnetization
Broyden mixing:
rms(total) = 0.22507E+01 rms(broyden)= 0.22499E+01
rms(prec ) = 0.27542E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -2938.64652786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58484293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02099768
eigenvalues EBANDS = -742.39328848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09559054 eV
energy without entropy = -100.11658821 energy(sigma->0) = -100.10258976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8578603E+01 (-0.3072102E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1307061 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
1.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3041.02963164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.27871730
PAW double counting = 3130.57468177 -3068.94495478
entropy T*S EENTRO = 0.02368876
eigenvalues EBANDS = -636.66820687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51698705 eV
energy without entropy = -91.54067582 energy(sigma->0) = -91.52488331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8324154E+00 (-0.1693506E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0428543 magnetization
Broyden mixing:
rms(total) = 0.47984E+00 rms(broyden)= 0.47977E+00
rms(prec ) = 0.58527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.1179 1.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3067.76102061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37773315
PAW double counting = 4788.19214972 -4726.67638927
entropy T*S EENTRO = 0.02602099
eigenvalues EBANDS = -611.09178406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68457167 eV
energy without entropy = -90.71059266 energy(sigma->0) = -90.69324533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3827022E+00 (-0.5309880E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0623811 magnetization
Broyden mixing:
rms(total) = 0.16374E+00 rms(broyden)= 0.16372E+00
rms(prec ) = 0.22603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1785 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3083.90602574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64173016
PAW double counting = 5532.13496487 -5470.62080725
entropy T*S EENTRO = 0.02506230
eigenvalues EBANDS = -595.82551226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30186951 eV
energy without entropy = -90.32693181 energy(sigma->0) = -90.31022361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9044660E-01 (-0.1281533E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0642118 magnetization
Broyden mixing:
rms(total) = 0.42923E-01 rms(broyden)= 0.42903E-01
rms(prec ) = 0.88078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.3828 1.0897 1.0897 1.5595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3100.30634186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63320867
PAW double counting = 5821.97277066 -5760.50971956
entropy T*S EENTRO = 0.02314068
eigenvalues EBANDS = -580.27319991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21142291 eV
energy without entropy = -90.23456359 energy(sigma->0) = -90.21913647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9868635E-02 (-0.4073819E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0550826 magnetization
Broyden mixing:
rms(total) = 0.30856E-01 rms(broyden)= 0.30844E-01
rms(prec ) = 0.56913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
2.3479 2.3479 0.9584 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3109.24699149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98496527
PAW double counting = 5836.28117735 -5774.82984152
entropy T*S EENTRO = 0.02258846
eigenvalues EBANDS = -571.66217076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20155428 eV
energy without entropy = -90.22414274 energy(sigma->0) = -90.20908377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4494455E-02 (-0.1479162E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0631903 magnetization
Broyden mixing:
rms(total) = 0.18753E-01 rms(broyden)= 0.18739E-01
rms(prec ) = 0.35497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
2.5504 2.2664 1.0224 1.0224 1.1216 1.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3111.31170984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92773970
PAW double counting = 5753.01138048 -5691.51613445
entropy T*S EENTRO = 0.02369839
eigenvalues EBANDS = -569.58974142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20604873 eV
energy without entropy = -90.22974712 energy(sigma->0) = -90.21394819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.7898169E-03 (-0.3778666E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0606088 magnetization
Broyden mixing:
rms(total) = 0.13207E-01 rms(broyden)= 0.13205E-01
rms(prec ) = 0.25649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5970
2.7722 2.7722 0.9615 1.2208 1.2208 1.1158 1.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3113.76928593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02345341
PAW double counting = 5773.93796775 -5712.44843922
entropy T*S EENTRO = 0.02332531
eigenvalues EBANDS = -567.22257829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20683855 eV
energy without entropy = -90.23016386 energy(sigma->0) = -90.21461365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.4574372E-02 (-0.4649548E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0596346 magnetization
Broyden mixing:
rms(total) = 0.10698E-01 rms(broyden)= 0.10689E-01
rms(prec ) = 0.16810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
3.2542 2.3893 2.0519 0.9285 1.1180 1.1180 0.9979 0.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3115.59642815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02779472
PAW double counting = 5760.38485505 -5698.88143078
entropy T*S EENTRO = 0.02255861
eigenvalues EBANDS = -565.41748079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21141292 eV
energy without entropy = -90.23397154 energy(sigma->0) = -90.21893246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1826249E-02 (-0.7459585E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0589832 magnetization
Broyden mixing:
rms(total) = 0.74998E-02 rms(broyden)= 0.74993E-02
rms(prec ) = 0.11691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6846
4.1940 2.5971 2.1383 1.1336 1.1336 0.9710 0.9710 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3116.62571495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06308885
PAW double counting = 5774.34357762 -5712.84175336
entropy T*S EENTRO = 0.02274971
eigenvalues EBANDS = -564.42390545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21323917 eV
energy without entropy = -90.23598889 energy(sigma->0) = -90.22082241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2580437E-02 (-0.1029983E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0582290 magnetization
Broyden mixing:
rms(total) = 0.29051E-02 rms(broyden)= 0.28968E-02
rms(prec ) = 0.56292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
5.4911 2.7245 2.1093 1.7329 1.1152 1.1152 0.9633 0.9633 1.0451 1.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3117.19463156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06831284
PAW double counting = 5773.45199895 -5711.95212414
entropy T*S EENTRO = 0.02317368
eigenvalues EBANDS = -563.86126779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21581961 eV
energy without entropy = -90.23899329 energy(sigma->0) = -90.22354417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2501160E-02 (-0.3431637E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0589126 magnetization
Broyden mixing:
rms(total) = 0.24511E-02 rms(broyden)= 0.24499E-02
rms(prec ) = 0.36956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
5.9298 2.7403 2.4547 1.6524 1.0258 1.0258 1.0776 1.0776 0.9076 1.0411
1.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3117.28520347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05966481
PAW double counting = 5771.58956432 -5710.08913022
entropy T*S EENTRO = 0.02334219
eigenvalues EBANDS = -563.76527680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21832077 eV
energy without entropy = -90.24166296 energy(sigma->0) = -90.22610150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.6616372E-03 (-0.4630819E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0587408 magnetization
Broyden mixing:
rms(total) = 0.17597E-02 rms(broyden)= 0.17595E-02
rms(prec ) = 0.26234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9316
6.6112 2.8962 2.2690 2.0185 2.0185 1.0533 1.0533 1.1186 1.1186 1.0940
0.9637 0.9637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3117.39553331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06325986
PAW double counting = 5773.43940206 -5711.94025149
entropy T*S EENTRO = 0.02330870
eigenvalues EBANDS = -563.65788664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21898240 eV
energy without entropy = -90.24229110 energy(sigma->0) = -90.22675197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.8173288E-03 (-0.1962160E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0587279 magnetization
Broyden mixing:
rms(total) = 0.17081E-02 rms(broyden)= 0.17068E-02
rms(prec ) = 0.22110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9031
7.1070 3.5387 2.6208 2.0809 1.0609 1.0609 1.4052 1.0963 1.0963 0.9178
0.9178 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3117.29950295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05707270
PAW double counting = 5773.06755061 -5711.56856052
entropy T*S EENTRO = 0.02322650
eigenvalues EBANDS = -563.74830449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21979973 eV
energy without entropy = -90.24302624 energy(sigma->0) = -90.22754190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4111496E-04 (-0.1487049E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0588340 magnetization
Broyden mixing:
rms(total) = 0.11957E-02 rms(broyden)= 0.11956E-02
rms(prec ) = 0.15408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
7.3663 3.7116 2.6219 2.2005 1.5621 1.1010 1.1010 0.9391 0.9648 0.9648
1.0959 1.0959 1.0262 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3117.29634600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05634173
PAW double counting = 5772.61737600 -5711.11830343
entropy T*S EENTRO = 0.02331696
eigenvalues EBANDS = -563.75094451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21984085 eV
energy without entropy = -90.24315781 energy(sigma->0) = -90.22761317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.8108413E-04 (-0.4415779E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0589418 magnetization
Broyden mixing:
rms(total) = 0.58206E-03 rms(broyden)= 0.58046E-03
rms(prec ) = 0.79063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
7.5606 4.1208 2.6272 2.3408 1.7772 1.0220 1.0220 1.0215 1.0215 1.1054
1.1054 1.0416 1.0416 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3117.28226833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05544123
PAW double counting = 5772.31137561 -5710.81211270
entropy T*S EENTRO = 0.02344792
eigenvalues EBANDS = -563.76452406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21992193 eV
energy without entropy = -90.24336985 energy(sigma->0) = -90.22773791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5124961E-04 (-0.8446052E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0588447 magnetization
Broyden mixing:
rms(total) = 0.39534E-03 rms(broyden)= 0.39523E-03
rms(prec ) = 0.53788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
7.6979 4.3967 2.6420 2.6420 1.6529 1.6529 1.0414 1.0414 1.0393 1.0393
1.1241 1.1241 0.9869 0.9524 0.9524 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3117.27815745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05565674
PAW double counting = 5772.71041789 -5711.21128908
entropy T*S EENTRO = 0.02343034
eigenvalues EBANDS = -563.76875003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21997318 eV
energy without entropy = -90.24340352 energy(sigma->0) = -90.22778330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3207507E-04 (-0.6857030E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0588272 magnetization
Broyden mixing:
rms(total) = 0.36340E-03 rms(broyden)= 0.36317E-03
rms(prec ) = 0.48593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9530
7.9170 4.7917 2.9525 2.5770 2.0422 1.8686 1.0218 1.0218 1.0266 1.0266
1.1029 1.1029 1.0190 1.0190 0.9474 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3117.27593117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05560565
PAW double counting = 5772.49763261 -5710.99841255
entropy T*S EENTRO = 0.02347846
eigenvalues EBANDS = -563.77109666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22000526 eV
energy without entropy = -90.24348372 energy(sigma->0) = -90.22783141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.9782900E-05 (-0.3386946E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0588272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.61356721
-Hartree energ DENC = -3117.28801539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05632960
PAW double counting = 5772.65570281 -5711.15653107
entropy T*S EENTRO = 0.02352045
eigenvalues EBANDS = -563.75973984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22001504 eV
energy without entropy = -90.24353549 energy(sigma->0) = -90.22785519
--------------------------------------------------------------------------------------------------------
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 -79.5808 2 -79.5805 3 -79.5947 4 -79.6213 5 -93.0344
6 -93.0138 7 -93.2088 8 -93.4044 9 -39.4908 10 -39.5542
11 -39.6597 12 -39.6428 13 -39.7344 14 -39.6931 15 -40.5959
16 -39.6874 17 -39.6890 18 -41.0653
E-fermi : -5.6571 XC(G=0): -2.5694 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2538 2.00000
2 -23.6916 2.00000
3 -23.6846 2.00000
4 -23.1012 2.00000
5 -14.3348 2.00000
6 -13.0773 2.00000
7 -12.9967 2.00000
8 -11.2371 2.00000
9 -10.7190 2.00000
10 -10.0676 2.00000
11 -9.5184 2.00000
12 -9.1993 2.00000
13 -9.1807 2.00000
14 -8.9513 2.00000
15 -8.4164 2.00000
16 -8.3232 2.00000
17 -7.9717 2.00000
18 -7.4473 2.00000
19 -7.4000 2.00000
20 -7.0019 2.00000
21 -6.9046 2.00000
22 -6.4537 2.00000
23 -6.1609 2.00212
24 -5.9622 2.05300
25 -5.8056 1.94786
26 0.0242 0.00000
27 0.2432 0.00000
28 0.4328 0.00000
29 0.6592 0.00000
30 0.7907 0.00000
31 1.2964 0.00000
32 1.3787 0.00000
33 1.5228 0.00000
34 1.6119 0.00000
35 1.6693 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2542 2.00000
2 -23.6921 2.00000
3 -23.6850 2.00000
4 -23.1018 2.00000
5 -14.3350 2.00000
6 -13.0778 2.00000
7 -12.9970 2.00000
8 -11.2376 2.00000
9 -10.7192 2.00000
10 -10.0670 2.00000
11 -9.5195 2.00000
12 -9.1998 2.00000
13 -9.1817 2.00000
14 -8.9514 2.00000
15 -8.4164 2.00000
16 -8.3244 2.00000
17 -7.9721 2.00000
18 -7.4480 2.00000
19 -7.4009 2.00000
20 -7.0037 2.00000
21 -6.9057 2.00000
22 -6.4539 2.00000
23 -6.1599 2.00217
24 -5.9641 2.05213
25 -5.8088 1.95745
26 0.2123 0.00000
27 0.2519 0.00000
28 0.4297 0.00000
29 0.6413 0.00000
30 0.7341 0.00000
31 1.0065 0.00000
32 1.3646 0.00000
33 1.4334 0.00000
34 1.5828 0.00000
35 1.7244 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2541 2.00000
2 -23.6922 2.00000
3 -23.6852 2.00000
4 -23.1017 2.00000
5 -14.3338 2.00000
6 -13.0815 2.00000
7 -12.9970 2.00000
8 -11.2296 2.00000
9 -10.7176 2.00000
10 -10.0747 2.00000
11 -9.5248 2.00000
12 -9.2050 2.00000
13 -9.1827 2.00000
14 -8.9524 2.00000
15 -8.4152 2.00000
16 -8.3058 2.00000
17 -7.9820 2.00000
18 -7.4333 2.00000
19 -7.4005 2.00000
20 -7.0057 2.00000
21 -6.9013 2.00000
22 -6.4617 2.00000
23 -6.1600 2.00217
24 -5.9792 2.04512
25 -5.8025 1.93810
26 0.1088 0.00000
27 0.3700 0.00000
28 0.4133 0.00000
29 0.5950 0.00000
30 0.9437 0.00000
31 1.1937 0.00000
32 1.2804 0.00000
33 1.3684 0.00000
34 1.5513 0.00000
35 1.6842 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2542 2.00000
2 -23.6922 2.00000
3 -23.6852 2.00000
4 -23.1016 2.00000
5 -14.3351 2.00000
6 -13.0776 2.00000
7 -12.9970 2.00000
8 -11.2375 2.00000
9 -10.7194 2.00000
10 -10.0679 2.00000
11 -9.5187 2.00000
12 -9.2003 2.00000
13 -9.1815 2.00000
14 -8.9517 2.00000
15 -8.4160 2.00000
16 -8.3235 2.00000
17 -7.9730 2.00000
18 -7.4481 2.00000
19 -7.4009 2.00000
20 -7.0031 2.00000
21 -6.9033 2.00000
22 -6.4547 2.00000
23 -6.1634 2.00201
24 -5.9627 2.05276
25 -5.8074 1.95329
26 0.2053 0.00000
27 0.2314 0.00000
28 0.4455 0.00000
29 0.5966 0.00000
30 0.8106 0.00000
31 0.8822 0.00000
32 1.4097 0.00000
33 1.5275 0.00000
34 1.6727 0.00000
35 1.7144 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2542 2.00000
2 -23.6921 2.00000
3 -23.6851 2.00000
4 -23.1017 2.00000
5 -14.3338 2.00000
6 -13.0817 2.00000
7 -12.9970 2.00000
8 -11.2295 2.00000
9 -10.7171 2.00000
10 -10.0739 2.00000
11 -9.5255 2.00000
12 -9.2050 2.00000
13 -9.1830 2.00000
14 -8.9521 2.00000
15 -8.4147 2.00000
16 -8.3063 2.00000
17 -7.9819 2.00000
18 -7.4331 2.00000
19 -7.4006 2.00000
20 -7.0066 2.00000
21 -6.9018 2.00000
22 -6.4609 2.00000
23 -6.1583 2.00225
24 -5.9801 2.04472
25 -5.8051 1.94622
26 0.2902 0.00000
27 0.3678 0.00000
28 0.4813 0.00000
29 0.6447 0.00000
30 0.8301 0.00000
31 0.9190 0.00000
32 1.2739 0.00000
33 1.4385 0.00000
34 1.4450 0.00000
35 1.5603 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2540 2.00000
2 -23.6922 2.00000
3 -23.6853 2.00000
4 -23.1016 2.00000
5 -14.3339 2.00000
6 -13.0815 2.00000
7 -12.9969 2.00000
8 -11.2296 2.00000
9 -10.7173 2.00000
10 -10.0748 2.00000
11 -9.5246 2.00000
12 -9.2053 2.00000
13 -9.1833 2.00000
14 -8.9525 2.00000
15 -8.4142 2.00000
16 -8.3055 2.00000
17 -7.9828 2.00000
18 -7.4332 2.00000
19 -7.4005 2.00000
20 -7.0059 2.00000
21 -6.8993 2.00000
22 -6.4616 2.00000
23 -6.1617 2.00209
24 -5.9788 2.04534
25 -5.8035 1.94131
26 0.2334 0.00000
27 0.3260 0.00000
28 0.5109 0.00000
29 0.6060 0.00000
30 0.9291 0.00000
31 0.9786 0.00000
32 1.2013 0.00000
33 1.3792 0.00000
34 1.5415 0.00000
35 1.6522 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2542 2.00000
2 -23.6921 2.00000
3 -23.6851 2.00000
4 -23.1017 2.00000
5 -14.3350 2.00000
6 -13.0777 2.00000
7 -12.9970 2.00000
8 -11.2376 2.00000
9 -10.7190 2.00000
10 -10.0670 2.00000
11 -9.5195 2.00000
12 -9.2003 2.00000
13 -9.1821 2.00000
14 -8.9513 2.00000
15 -8.4154 2.00000
16 -8.3241 2.00000
17 -7.9730 2.00000
18 -7.4481 2.00000
19 -7.4010 2.00000
20 -7.0037 2.00000
21 -6.9037 2.00000
22 -6.4540 2.00000
23 -6.1615 2.00210
24 -5.9636 2.05235
25 -5.8098 1.96038
26 0.1899 0.00000
27 0.3555 0.00000
28 0.5140 0.00000
29 0.6414 0.00000
30 0.7891 0.00000
31 0.9722 0.00000
32 1.2672 0.00000
33 1.3904 0.00000
34 1.5030 0.00000
35 1.5742 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2537 2.00000
2 -23.6918 2.00000
3 -23.6848 2.00000
4 -23.1013 2.00000
5 -14.3337 2.00000
6 -13.0814 2.00000
7 -12.9967 2.00000
8 -11.2291 2.00000
9 -10.7166 2.00000
10 -10.0736 2.00000
11 -9.5251 2.00000
12 -9.2049 2.00000
13 -9.1835 2.00000
14 -8.9517 2.00000
15 -8.4134 2.00000
16 -8.3058 2.00000
17 -7.9822 2.00000
18 -7.4325 2.00000
19 -7.4001 2.00000
20 -7.0060 2.00000
21 -6.8995 2.00000
22 -6.4605 2.00000
23 -6.1595 2.00219
24 -5.9788 2.04533
25 -5.8055 1.94753
26 0.2782 0.00000
27 0.4344 0.00000
28 0.5354 0.00000
29 0.6365 0.00000
30 0.9286 0.00000
31 1.0119 0.00000
32 1.2329 0.00000
33 1.2465 0.00000
34 1.4719 0.00000
35 1.5704 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
13.660 -16.736 -0.050 -0.024 0.006 0.063 0.030 -0.007
-16.736 20.535 0.063 0.030 -0.007 -0.080 -0.038 0.009
-0.050 0.063 -10.236 0.010 -0.038 12.642 -0.013 0.051
-0.024 0.030 0.010 -10.230 0.058 -0.013 12.634 -0.078
0.006 -0.007 -0.038 0.058 -10.319 0.051 -0.078 12.753
0.063 -0.080 12.642 -0.013 0.051 -15.532 0.017 -0.069
0.030 -0.038 -0.013 12.634 -0.078 0.017 -15.521 0.105
-0.007 0.009 0.051 -0.078 12.753 -0.069 0.105 -15.682
total augmentation occupancy for first ion, spin component: 1
2.999 0.566 0.174 0.079 -0.020 0.071 0.032 -0.008
0.566 0.140 0.163 0.077 -0.019 0.033 0.015 -0.004
0.174 0.163 2.277 -0.026 0.075 0.289 -0.015 0.053
0.079 0.077 -0.026 2.286 -0.114 -0.014 0.284 -0.080
-0.020 -0.019 0.075 -0.114 2.436 0.053 -0.080 0.402
0.071 0.033 0.289 -0.014 0.053 0.041 -0.004 0.015
0.032 0.015 -0.015 0.284 -0.080 -0.004 0.041 -0.022
-0.008 -0.004 0.053 -0.080 0.402 0.015 -0.022 0.074
------------------------ 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 14.80495 1299.39147 -166.58498 -68.09828 -51.63283 -734.41718
Hartree 747.70614 1729.71016 639.86849 -52.01821 -39.56882 -482.61891
E(xc) -204.60291 -203.86161 -204.86799 -0.15411 -0.18895 -0.62736
Local -1341.58225 -3586.55500 -1062.28397 119.31842 89.23766 1195.41545
n-local 13.27237 13.39367 16.21899 1.14762 1.33067 -0.42800
augment 7.75471 7.05057 7.73966 -0.11718 -0.15931 0.76823
Kinetic 751.13923 734.58032 757.63623 -2.24878 0.04569 23.28162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9747018 1.2426429 -4.7405086 -2.1705275 -0.9358806 1.3738374
in kB -6.3681771 1.9909342 -7.5951354 -3.4775700 -1.4994467 2.2011311
external PRESSURE = -3.9907928 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
-----------------------------------------------------------------------------------------------
-.399E+02 0.205E+03 0.717E+02 0.422E+02 -.225E+03 -.813E+02 -.234E+01 0.204E+02 0.975E+01 0.165E-02 0.122E-02 -.871E-03
-.102E+03 -.361E+02 0.170E+03 0.984E+02 0.365E+02 -.187E+03 0.363E+01 -.546E+00 0.174E+02 0.126E-02 0.388E-03 -.262E-02
0.623E+02 0.701E+02 -.190E+03 -.545E+02 -.759E+02 0.207E+03 -.799E+01 0.598E+01 -.169E+02 0.129E-02 0.573E-05 -.319E-03
0.870E+02 -.144E+03 -.156E+02 -.950E+02 0.152E+03 0.103E+02 0.820E+01 -.822E+01 0.531E+01 0.175E-02 -.107E-03 -.104E-02
0.122E+03 0.141E+03 -.906E+01 -.125E+03 -.144E+03 0.977E+01 0.222E+01 0.212E+01 -.638E+00 0.116E-03 0.747E-03 0.335E-03
-.177E+03 0.714E+02 0.396E+02 0.180E+03 -.715E+02 -.399E+02 -.305E+01 -.663E-01 0.340E+00 0.763E-03 0.297E-02 -.135E-02
0.114E+03 -.817E+02 -.145E+03 -.115E+03 0.822E+02 0.147E+03 0.165E+01 -.639E+00 -.268E+01 -.205E-04 -.956E-03 0.960E-03
-.731E+02 -.159E+03 0.601E+02 0.803E+02 0.159E+03 -.618E+02 -.706E+01 -.735E+00 0.209E+01 0.261E-02 -.192E-02 -.226E-02
0.109E+02 0.422E+02 -.297E+02 -.110E+02 -.448E+02 0.315E+02 0.205E-01 0.252E+01 -.200E+01 0.672E-04 -.109E-03 0.533E-04
0.462E+02 0.147E+02 0.267E+02 -.485E+02 -.146E+02 -.285E+02 0.243E+01 -.104E+00 0.191E+01 -.104E-03 0.424E-04 -.151E-03
-.330E+02 0.226E+02 0.399E+02 0.344E+02 -.239E+02 -.426E+02 -.139E+01 0.128E+01 0.266E+01 0.634E-04 0.220E-03 -.381E-04
-.469E+02 0.514E+01 -.285E+02 0.489E+02 -.492E+01 0.310E+02 -.204E+01 -.345E+00 -.235E+01 0.645E-04 0.165E-03 -.187E-03
0.510E+02 -.129E+02 -.125E+02 -.538E+02 0.133E+02 0.123E+02 0.309E+01 -.401E+00 0.365E-01 -.257E-03 0.279E-04 0.593E-04
-.489E+01 -.217E+02 -.491E+02 0.604E+01 0.227E+02 0.517E+02 -.113E+01 -.112E+01 -.272E+01 0.145E-03 0.565E-04 0.230E-03
0.399E+01 -.399E+02 0.276E+02 -.257E+01 0.431E+02 -.305E+02 -.209E+01 -.276E+01 0.308E+01 0.208E-03 0.432E-04 -.193E-03
-.883E+01 -.297E+02 0.453E+02 0.864E+01 0.309E+02 -.478E+02 -.286E+00 -.122E+01 0.283E+01 0.245E-03 -.231E-03 -.419E-04
-.403E+02 -.325E+02 -.189E+02 0.423E+02 0.339E+02 0.206E+02 -.211E+01 -.145E+01 -.176E+01 0.208E-03 -.893E-04 -.213E-03
0.336E+02 -.323E+02 0.369E+01 -.361E+02 0.310E+02 -.120E+01 0.265E+01 0.247E+01 -.314E+01 0.115E-03 0.346E-03 -.341E-03
-----------------------------------------------------------------------------------------------
0.558E+01 -.172E+02 -.133E+02 -.568E-13 0.107E-13 0.602E-13 -.558E+01 0.172E+02 0.133E+02 0.102E-01 0.282E-02 -.798E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69608 2.19906 4.82694 0.020227 0.084501 0.102422
5.38519 4.67950 4.05252 0.305466 -0.090127 -0.026015
3.32294 3.58331 6.71799 -0.188248 0.133330 0.224732
3.66034 5.92857 5.54941 0.166359 -0.376581 0.050557
3.31421 2.27526 5.72326 -0.064921 -0.178119 0.078851
5.94596 3.19442 4.42778 -0.062459 -0.131183 0.034172
2.94385 5.17981 6.83806 0.341767 -0.121259 -0.312856
4.97550 6.20145 4.51402 0.147867 -0.528749 0.423603
3.29506 1.10105 6.62941 -0.059817 -0.120989 -0.109455
2.13404 2.33120 4.79646 0.171936 -0.008777 0.122789
6.58155 2.61461 3.22824 0.102242 -0.075956 -0.111004
6.91316 3.34892 5.55250 -0.013275 -0.123369 0.064640
1.45768 5.37801 6.80171 0.209331 0.000978 -0.155256
3.48566 5.71448 8.12518 0.024393 -0.078100 -0.159305
3.67598 7.85385 4.24575 -0.665881 0.457530 0.173252
5.04282 6.82895 3.14968 -0.473887 0.011978 0.304460
5.99270 6.89379 5.36838 -0.082612 -0.087423 -0.055165
3.27813 7.41896 4.76327 0.121512 1.232315 -0.650421
-----------------------------------------------------------------------------------
total drift: 0.009571 0.004056 -0.033955
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2200150403 eV
energy without entropy= -90.2435354857 energy(sigma->0) = -90.22785519
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.210
2 1.237 2.981 0.005 4.223
3 1.236 2.975 0.005 4.216
4 1.236 2.969 0.004 4.208
5 0.673 0.954 0.303 1.930
6 0.674 0.965 0.311 1.950
7 0.670 0.944 0.299 1.913
8 0.666 0.918 0.291 1.874
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.68 1.22 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.229
User time (sec): 161.361
System time (sec): 0.868
Elapsed time (sec): 162.426
Maximum memory used (kb): 895636.
Average memory used (kb): N/A
Minor page faults: 130741
Major page faults: 0
Voluntary context switches: 3193