./iterations/neb0_image07_iter36_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 22:08:44
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 0.224 0.483- 6 1.63 5 1.64
2 0.546 0.464 0.400- 8 1.63 6 1.64
3 0.333 0.359 0.669- 5 1.61 7 1.64
4 0.365 0.590 0.548- 7 1.65 8 1.67
5 0.333 0.229 0.573- 9 1.48 10 1.48 3 1.61 1 1.64
6 0.599 0.314 0.441- 11 1.47 12 1.48 1 1.63 2 1.64
7 0.296 0.518 0.679- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.500 0.611 0.453- 17 1.49 16 1.51 2 1.63 4 1.67
9 0.330 0.110 0.661- 5 1.48
10 0.216 0.233 0.481- 5 1.48
11 0.664 0.245 0.328- 6 1.47
12 0.694 0.328 0.553- 6 1.48
13 0.148 0.528 0.688- 7 1.48
14 0.345 0.564 0.810- 7 1.48
15 0.342 0.807 0.418- 18 0.74
16 0.500 0.681 0.319- 8 1.51
17 0.599 0.681 0.540- 8 1.49
18 0.330 0.787 0.488- 15 0.74
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)
0.469851670 0.223565140 0.483118810
0.546349120 0.463609960 0.399523060
0.332910420 0.358665860 0.668564710
0.365255380 0.590037990 0.547796610
0.332829550 0.228696640 0.573043180
0.598897030 0.313826230 0.441021380
0.295521030 0.518294190 0.678941510
0.500369490 0.610577850 0.452570570
0.330152120 0.109960320 0.661002480
0.216342460 0.232741830 0.481031560
0.664042420 0.245284070 0.328005160
0.693637390 0.328322710 0.553407480
0.148424100 0.528231850 0.688457310
0.344635310 0.564400270 0.810168650
0.341931170 0.807110350 0.417641750
0.499633020 0.681427530 0.319172400
0.598924970 0.680672860 0.539579240
0.330379490 0.787092330 0.488012110
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)
0.46985167 0.22356514 0.48311881
0.54634912 0.46360996 0.39952306
0.33291042 0.35866586 0.66856471
0.36525538 0.59003799 0.54779661
0.33282955 0.22869664 0.57304318
0.59889703 0.31382623 0.44102138
0.29552103 0.51829419 0.67894151
0.50036949 0.61057785 0.45257057
0.33015212 0.10996032 0.66100248
0.21634246 0.23274183 0.48103156
0.66404242 0.24528407 0.32800516
0.69363739 0.32832271 0.55340748
0.14842410 0.52823185 0.68845731
0.34463531 0.56440027 0.81016865
0.34193117 0.80711035 0.41764175
0.49963302 0.68142753 0.31917240
0.59892497 0.68067286 0.53957924
0.33037949 0.78709233 0.48801211
position of ions in cartesian coordinates (Angst):
4.69851670 2.23565140 4.83118810
5.46349120 4.63609960 3.99523060
3.32910420 3.58665860 6.68564710
3.65255380 5.90037990 5.47796610
3.32829550 2.28696640 5.73043180
5.98897030 3.13826230 4.41021380
2.95521030 5.18294190 6.78941510
5.00369490 6.10577850 4.52570570
3.30152120 1.09960320 6.61002480
2.16342460 2.32741830 4.81031560
6.64042420 2.45284070 3.28005160
6.93637390 3.28322710 5.53407480
1.48424100 5.28231850 6.88457310
3.44635310 5.64400270 8.10168650
3.41931170 8.07110350 4.17641750
4.99633020 6.81427530 3.19172400
5.98924970 6.80672860 5.39579240
3.30379490 7.87092330 4.88012110
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4058 (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) : 0.3762904E+03 (-0.1432798E+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 = 1145.40859891
-Hartree energ DENC = -2932.56877104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53168148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00535115
eigenvalues EBANDS = -269.80055317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.29042303 eV
energy without entropy = 376.29577418 energy(sigma->0) = 376.29220675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3724327E+03 (-0.3593162E+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 = 1145.40859891
-Hartree energ DENC = -2932.56877104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53168148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00522403
eigenvalues EBANDS = -642.24384731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.85770406 eV
energy without entropy = 3.85248003 energy(sigma->0) = 3.85596272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1002213E+03 (-0.9988814E+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 = 1145.40859891
-Hartree energ DENC = -2932.56877104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53168148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01480132
eigenvalues EBANDS = -742.47468379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36355512 eV
energy without entropy = -96.37835644 energy(sigma->0) = -96.36848890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4412010E+01 (-0.4400317E+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 = 1145.40859891
-Hartree energ DENC = -2932.56877104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53168148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01753334
eigenvalues EBANDS = -746.88942545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.77556476 eV
energy without entropy = -100.79309811 energy(sigma->0) = -100.78140921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8517299E-01 (-0.8514892E-01)
number of electron 50.0000042 magnetization
augmentation part 2.7085460 magnetization
Broyden mixing:
rms(total) = 0.22968E+01 rms(broyden)= 0.22960E+01
rms(prec ) = 0.27994E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -2932.56877104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53168148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01720496
eigenvalues EBANDS = -746.97427006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.86073775 eV
energy without entropy = -100.87794271 energy(sigma->0) = -100.86647274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8759840E+01 (-0.3054891E+01)
number of electron 50.0000040 magnetization
augmentation part 2.1447142 magnetization
Broyden mixing:
rms(total) = 0.12036E+01 rms(broyden)= 0.12033E+01
rms(prec ) = 0.13375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
1.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3035.19628613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.33620938
PAW double counting = 3187.61719827 -3126.02782701
entropy T*S EENTRO = 0.02106419
eigenvalues EBANDS = -640.89500661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.10089779 eV
energy without entropy = -92.12196199 energy(sigma->0) = -92.10791919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9071968E+00 (-0.1714499E+00)
number of electron 50.0000040 magnetization
augmentation part 2.0537435 magnetization
Broyden mixing:
rms(total) = 0.48226E+00 rms(broyden)= 0.48219E+00
rms(prec ) = 0.58716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1103 1.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3063.09922828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.56660295
PAW double counting = 4969.71540651 -4908.27463589
entropy T*S EENTRO = 0.01843251
eigenvalues EBANDS = -614.16402889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19370097 eV
energy without entropy = -91.21213349 energy(sigma->0) = -91.19984514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3838964E+00 (-0.5609001E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0728305 magnetization
Broyden mixing:
rms(total) = 0.16591E+00 rms(broyden)= 0.16590E+00
rms(prec ) = 0.22627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1783 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3079.08177560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85472440
PAW double counting = 5750.04562437 -5688.61942206
entropy T*S EENTRO = 0.01615430
eigenvalues EBANDS = -599.06886005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80980453 eV
energy without entropy = -90.82595883 energy(sigma->0) = -90.81518930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8623375E-01 (-0.1340831E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0755540 magnetization
Broyden mixing:
rms(total) = 0.43808E-01 rms(broyden)= 0.43784E-01
rms(prec ) = 0.88458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
2.4052 1.0988 1.0988 1.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3095.08961989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84521376
PAW double counting = 6059.05823511 -5997.68669682
entropy T*S EENTRO = 0.01598331
eigenvalues EBANDS = -583.91043635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72357078 eV
energy without entropy = -90.73955409 energy(sigma->0) = -90.72889855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1018204E-01 (-0.4098606E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0659389 magnetization
Broyden mixing:
rms(total) = 0.29560E-01 rms(broyden)= 0.29548E-01
rms(prec ) = 0.54623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
2.4756 2.4756 0.9528 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3104.71312468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22180026
PAW double counting = 6080.74834039 -6019.39136723
entropy T*S EENTRO = 0.01646743
eigenvalues EBANDS = -574.63925502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71338874 eV
energy without entropy = -90.72985617 energy(sigma->0) = -90.71887788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.4459067E-02 (-0.1181316E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0725631 magnetization
Broyden mixing:
rms(total) = 0.15523E-01 rms(broyden)= 0.15515E-01
rms(prec ) = 0.31284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
2.5247 2.4202 0.9403 1.1747 1.1747 1.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3106.81230333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15839002
PAW double counting = 5996.05850016 -5934.65478628
entropy T*S EENTRO = 0.01644828
eigenvalues EBANDS = -572.52784676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71784781 eV
energy without entropy = -90.73429609 energy(sigma->0) = -90.72333057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2091552E-02 (-0.1882465E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0719320 magnetization
Broyden mixing:
rms(total) = 0.10919E-01 rms(broyden)= 0.10919E-01
rms(prec ) = 0.21771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7380
3.3891 2.5263 1.9125 0.9456 1.0746 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3109.13256910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23955351
PAW double counting = 6012.77166742 -5951.36851095
entropy T*S EENTRO = 0.01640095
eigenvalues EBANDS = -570.29023130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71993936 eV
energy without entropy = -90.73634031 energy(sigma->0) = -90.72540634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4702571E-02 (-0.3052351E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0692954 magnetization
Broyden mixing:
rms(total) = 0.62098E-02 rms(broyden)= 0.62041E-02
rms(prec ) = 0.10965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6904
3.7082 2.4678 2.1265 0.9373 1.1105 1.1105 1.0311 1.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3111.59114764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28208291
PAW double counting = 6016.18952359 -5954.78329582
entropy T*S EENTRO = 0.01642681
eigenvalues EBANDS = -567.88198189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72464193 eV
energy without entropy = -90.74106874 energy(sigma->0) = -90.73011753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1715023E-02 (-0.3810046E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0701567 magnetization
Broyden mixing:
rms(total) = 0.37439E-02 rms(broyden)= 0.37434E-02
rms(prec ) = 0.74214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8452
4.8396 2.6184 2.3292 0.9510 1.0661 1.2085 1.2085 1.1927 1.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3111.83834375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27930222
PAW double counting = 6014.87817813 -5953.47015465
entropy T*S EENTRO = 0.01645460
eigenvalues EBANDS = -567.63554361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72635695 eV
energy without entropy = -90.74281155 energy(sigma->0) = -90.73184182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3447116E-02 (-0.8194827E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0698989 magnetization
Broyden mixing:
rms(total) = 0.35798E-02 rms(broyden)= 0.35768E-02
rms(prec ) = 0.52566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8411
5.6264 2.6882 2.3011 1.5627 0.9577 0.9577 1.1029 1.1029 1.0556 1.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3112.26031254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27972471
PAW double counting = 6017.85873674 -5956.45382313
entropy T*S EENTRO = 0.01652747
eigenvalues EBANDS = -567.21440743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72980407 eV
energy without entropy = -90.74633154 energy(sigma->0) = -90.73531323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6594723E-03 (-0.8156641E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0698252 magnetization
Broyden mixing:
rms(total) = 0.23087E-02 rms(broyden)= 0.23085E-02
rms(prec ) = 0.35506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8490
6.0654 2.6542 2.5699 1.6771 0.9005 1.0550 1.0550 1.0925 1.0925 1.0884
1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3112.30003698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27752971
PAW double counting = 6016.38588673 -5954.98062978
entropy T*S EENTRO = 0.01651422
eigenvalues EBANDS = -567.17347755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73046354 eV
energy without entropy = -90.74697776 energy(sigma->0) = -90.73596828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.9126756E-03 (-0.1908732E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0698419 magnetization
Broyden mixing:
rms(total) = 0.14796E-02 rms(broyden)= 0.14772E-02
rms(prec ) = 0.22290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
7.0444 3.2249 2.5000 2.1560 1.1062 1.1062 1.1266 1.1266 0.9158 1.0687
1.0895 1.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3112.30993166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27610071
PAW double counting = 6016.82129830 -5955.41592046
entropy T*S EENTRO = 0.01648507
eigenvalues EBANDS = -567.16315829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73137622 eV
energy without entropy = -90.74786129 energy(sigma->0) = -90.73687124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4927194E-03 (-0.6202958E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0701867 magnetization
Broyden mixing:
rms(total) = 0.11026E-02 rms(broyden)= 0.11023E-02
rms(prec ) = 0.14169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
7.2841 3.6502 2.5451 2.3150 1.5583 1.0405 1.0405 1.0962 1.0962 1.1059
1.1059 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3112.19544026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26861476
PAW double counting = 6014.51637584 -5953.11018469
entropy T*S EENTRO = 0.01649383
eigenvalues EBANDS = -567.27147851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73186894 eV
energy without entropy = -90.74836276 energy(sigma->0) = -90.73736688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1619636E-03 (-0.1436073E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0701609 magnetization
Broyden mixing:
rms(total) = 0.67814E-03 rms(broyden)= 0.67807E-03
rms(prec ) = 0.88247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
7.5160 4.3537 2.6404 2.4280 1.8886 1.0996 1.0996 1.1539 1.1539 1.0976
1.0976 0.9238 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3112.19649189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26892841
PAW double counting = 6015.11685012 -5953.71050524
entropy T*S EENTRO = 0.01649745
eigenvalues EBANDS = -567.27105984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73203090 eV
energy without entropy = -90.74852835 energy(sigma->0) = -90.73753005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.7343865E-04 (-0.1572410E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0699660 magnetization
Broyden mixing:
rms(total) = 0.26522E-03 rms(broyden)= 0.26463E-03
rms(prec ) = 0.35927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9606
7.5495 4.3725 2.5489 2.5489 1.7758 1.1084 1.1084 1.1199 1.1199 1.1034
1.1034 1.0708 1.0708 0.9316 0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3112.20804408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27026944
PAW double counting = 6016.00755713 -5954.60165237
entropy T*S EENTRO = 0.01650670
eigenvalues EBANDS = -567.26049127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73210434 eV
energy without entropy = -90.74861104 energy(sigma->0) = -90.73760657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1878398E-04 (-0.3619141E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0699991 magnetization
Broyden mixing:
rms(total) = 0.19196E-03 rms(broyden)= 0.19184E-03
rms(prec ) = 0.25108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0198
7.8458 4.7272 2.6855 2.6855 1.9466 1.9466 1.1005 1.1005 1.2038 1.2038
1.1320 1.1320 0.9219 0.9424 0.9424 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3112.20203712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26978532
PAW double counting = 6015.49910340 -5954.09311881
entropy T*S EENTRO = 0.01650441
eigenvalues EBANDS = -567.26611044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73212312 eV
energy without entropy = -90.74862754 energy(sigma->0) = -90.73762459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 394
total energy-change (2. order) :-0.1540818E-04 (-0.2831173E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0700181 magnetization
Broyden mixing:
rms(total) = 0.26455E-03 rms(broyden)= 0.26451E-03
rms(prec ) = 0.33272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
7.9007 4.8879 2.8961 2.7020 2.0755 1.7220 1.1405 1.1405 1.0667 1.0667
1.0844 1.0844 1.0937 1.0937 0.9242 0.8944 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3112.20581371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27006640
PAW double counting = 6015.51055512 -5954.10465328
entropy T*S EENTRO = 0.01650327
eigenvalues EBANDS = -567.26254644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73213853 eV
energy without entropy = -90.74864180 energy(sigma->0) = -90.73763962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9529381E-06 (-0.4173725E-07)
number of electron 50.0000039 magnetization
augmentation part 2.0700181 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.40859891
-Hartree energ DENC = -3112.20791964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27023896
PAW double counting = 6015.64941673 -5954.24353805
entropy T*S EENTRO = 0.01650310
eigenvalues EBANDS = -567.26059070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73213948 eV
energy without entropy = -90.74864258 energy(sigma->0) = -90.73764052
--------------------------------------------------------------------------------------------------------
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 -79.6089 2 -79.6650 3 -79.6909 4 -79.8188 5 -92.9673
6 -93.0213 7 -93.2378 8 -93.2639 9 -39.5690 10 -39.5899
11 -39.7222 12 -39.6482 13 -39.8295 14 -39.7716 15 -40.5369
16 -39.5739 17 -39.6554 18 -40.6665
E-fermi : -5.7135 XC(G=0): -2.5711 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4022 2.00000
2 -23.8382 2.00000
3 -23.8107 2.00000
4 -23.2271 2.00000
5 -14.3316 2.00000
6 -13.0766 2.00000
7 -13.0410 2.00000
8 -11.0553 2.00000
9 -10.5463 2.00000
10 -9.9980 2.00000
11 -9.6437 2.00000
12 -9.3162 2.00000
13 -9.2691 2.00000
14 -8.9712 2.00000
15 -8.5749 2.00000
16 -8.4621 2.00000
17 -8.0514 2.00000
18 -7.6087 2.00000
19 -7.5305 2.00000
20 -7.1492 2.00000
21 -6.8521 2.00000
22 -6.6522 2.00000
23 -6.2146 2.00226
24 -6.1170 2.01510
25 -5.8748 1.98352
26 0.1457 0.00000
27 0.2769 0.00000
28 0.4457 0.00000
29 0.6682 0.00000
30 0.7192 0.00000
31 1.3226 0.00000
32 1.4173 0.00000
33 1.5046 0.00000
34 1.5509 0.00000
35 1.7508 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4026 2.00000
2 -23.8387 2.00000
3 -23.8112 2.00000
4 -23.2277 2.00000
5 -14.3318 2.00000
6 -13.0769 2.00000
7 -13.0413 2.00000
8 -11.0558 2.00000
9 -10.5456 2.00000
10 -9.9980 2.00000
11 -9.6450 2.00000
12 -9.3165 2.00000
13 -9.2699 2.00000
14 -8.9713 2.00000
15 -8.5754 2.00000
16 -8.4627 2.00000
17 -8.0519 2.00000
18 -7.6096 2.00000
19 -7.5313 2.00000
20 -7.1506 2.00000
21 -6.8536 2.00000
22 -6.6537 2.00000
23 -6.2111 2.00244
24 -6.1171 2.01507
25 -5.8810 1.99805
26 0.2366 0.00000
27 0.3756 0.00000
28 0.4786 0.00000
29 0.6316 0.00000
30 0.6730 0.00000
31 1.0029 0.00000
32 1.4373 0.00000
33 1.4845 0.00000
34 1.6593 0.00000
35 1.7523 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4026 2.00000
2 -23.8387 2.00000
3 -23.8113 2.00000
4 -23.2276 2.00000
5 -14.3309 2.00000
6 -13.0769 2.00000
7 -13.0439 2.00000
8 -11.0524 2.00000
9 -10.5289 2.00000
10 -10.0172 2.00000
11 -9.6573 2.00000
12 -9.3136 2.00000
13 -9.2854 2.00000
14 -8.9718 2.00000
15 -8.5306 2.00000
16 -8.4627 2.00000
17 -8.0711 2.00000
18 -7.5969 2.00000
19 -7.5291 2.00000
20 -7.1516 2.00000
21 -6.8524 2.00000
22 -6.6654 2.00000
23 -6.2137 2.00231
24 -6.1310 2.01193
25 -5.8686 1.96716
26 0.2418 0.00000
27 0.3457 0.00000
28 0.4422 0.00000
29 0.6125 0.00000
30 0.9621 0.00000
31 1.1599 0.00000
32 1.2939 0.00000
33 1.4024 0.00000
34 1.4885 0.00000
35 1.7442 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4026 2.00000
2 -23.8387 2.00000
3 -23.8113 2.00000
4 -23.2276 2.00000
5 -14.3318 2.00000
6 -13.0768 2.00000
7 -13.0413 2.00000
8 -11.0558 2.00000
9 -10.5464 2.00000
10 -9.9984 2.00000
11 -9.6440 2.00000
12 -9.3171 2.00000
13 -9.2696 2.00000
14 -8.9717 2.00000
15 -8.5756 2.00000
16 -8.4615 2.00000
17 -8.0527 2.00000
18 -7.6094 2.00000
19 -7.5313 2.00000
20 -7.1503 2.00000
21 -6.8511 2.00000
22 -6.6534 2.00000
23 -6.2162 2.00218
24 -6.1181 2.01483
25 -5.8767 1.98823
26 0.2227 0.00000
27 0.4188 0.00000
28 0.4374 0.00000
29 0.5684 0.00000
30 0.7639 0.00000
31 0.8821 0.00000
32 1.3650 0.00000
33 1.6115 0.00000
34 1.6804 0.00000
35 1.8206 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4026 2.00000
2 -23.8387 2.00000
3 -23.8113 2.00000
4 -23.2276 2.00000
5 -14.3309 2.00000
6 -13.0770 2.00000
7 -13.0440 2.00000
8 -11.0523 2.00000
9 -10.5279 2.00000
10 -10.0167 2.00000
11 -9.6584 2.00000
12 -9.3135 2.00000
13 -9.2856 2.00000
14 -8.9715 2.00000
15 -8.5306 2.00000
16 -8.4626 2.00000
17 -8.0711 2.00000
18 -7.5970 2.00000
19 -7.5293 2.00000
20 -7.1520 2.00000
21 -6.8531 2.00000
22 -6.6656 2.00000
23 -6.2095 2.00253
24 -6.1302 2.01208
25 -5.8742 1.98197
26 0.3427 0.00000
27 0.3940 0.00000
28 0.5158 0.00000
29 0.6628 0.00000
30 0.8959 0.00000
31 0.9508 0.00000
32 1.2816 0.00000
33 1.4201 0.00000
34 1.4632 0.00000
35 1.5677 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4025 2.00000
2 -23.8387 2.00000
3 -23.8114 2.00000
4 -23.2275 2.00000
5 -14.3310 2.00000
6 -13.0768 2.00000
7 -13.0439 2.00000
8 -11.0524 2.00000
9 -10.5286 2.00000
10 -10.0173 2.00000
11 -9.6572 2.00000
12 -9.3144 2.00000
13 -9.2852 2.00000
14 -8.9720 2.00000
15 -8.5307 2.00000
16 -8.4615 2.00000
17 -8.0717 2.00000
18 -7.5969 2.00000
19 -7.5291 2.00000
20 -7.1516 2.00000
21 -6.8508 2.00000
22 -6.6652 2.00000
23 -6.2145 2.00226
24 -6.1312 2.01188
25 -5.8698 1.97039
26 0.2589 0.00000
27 0.4054 0.00000
28 0.5533 0.00000
29 0.6335 0.00000
30 0.9063 0.00000
31 0.9913 0.00000
32 1.2290 0.00000
33 1.3786 0.00000
34 1.5277 0.00000
35 1.6043 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4026 2.00000
2 -23.8387 2.00000
3 -23.8112 2.00000
4 -23.2276 2.00000
5 -14.3318 2.00000
6 -13.0769 2.00000
7 -13.0413 2.00000
8 -11.0558 2.00000
9 -10.5453 2.00000
10 -9.9980 2.00000
11 -9.6450 2.00000
12 -9.3172 2.00000
13 -9.2699 2.00000
14 -8.9713 2.00000
15 -8.5754 2.00000
16 -8.4615 2.00000
17 -8.0526 2.00000
18 -7.6095 2.00000
19 -7.5315 2.00000
20 -7.1508 2.00000
21 -6.8519 2.00000
22 -6.6537 2.00000
23 -6.2121 2.00239
24 -6.1170 2.01509
25 -5.8821 2.00062
26 0.1978 0.00000
27 0.4457 0.00000
28 0.5530 0.00000
29 0.6298 0.00000
30 0.8272 0.00000
31 0.9642 0.00000
32 1.2494 0.00000
33 1.4013 0.00000
34 1.5731 0.00000
35 1.7024 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4021 2.00000
2 -23.8383 2.00000
3 -23.8109 2.00000
4 -23.2272 2.00000
5 -14.3308 2.00000
6 -13.0767 2.00000
7 -13.0438 2.00000
8 -11.0519 2.00000
9 -10.5274 2.00000
10 -10.0165 2.00000
11 -9.6579 2.00000
12 -9.3140 2.00000
13 -9.2852 2.00000
14 -8.9712 2.00000
15 -8.5303 2.00000
16 -8.4612 2.00000
17 -8.0712 2.00000
18 -7.5964 2.00000
19 -7.5288 2.00000
20 -7.1516 2.00000
21 -6.8512 2.00000
22 -6.6649 2.00000
23 -6.2100 2.00250
24 -6.1297 2.01218
25 -5.8746 1.98305
26 0.2621 0.00000
27 0.5000 0.00000
28 0.5789 0.00000
29 0.6483 0.00000
30 0.9944 0.00000
31 1.0923 0.00000
32 1.2072 0.00000
33 1.3009 0.00000
34 1.4471 0.00000
35 1.6169 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
13.666 -16.743 -0.046 -0.023 0.002 0.057 0.029 -0.003
-16.743 20.543 0.058 0.029 -0.003 -0.073 -0.037 0.003
-0.046 0.058 -10.232 0.011 -0.039 12.636 -0.015 0.052
-0.023 0.029 0.011 -10.235 0.061 -0.015 12.640 -0.081
0.002 -0.003 -0.039 0.061 -10.327 0.052 -0.081 12.764
0.057 -0.073 12.636 -0.015 0.052 -15.523 0.020 -0.070
0.029 -0.037 -0.015 12.640 -0.081 0.020 -15.528 0.109
-0.003 0.003 0.052 -0.081 12.764 -0.070 0.109 -15.695
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.163 0.077 -0.007 0.066 0.031 -0.003
0.581 0.143 0.147 0.073 -0.007 0.030 0.014 -0.002
0.163 0.147 2.285 -0.026 0.078 0.285 -0.016 0.053
0.077 0.073 -0.026 2.299 -0.125 -0.016 0.291 -0.084
-0.007 -0.007 0.078 -0.125 2.468 0.053 -0.084 0.414
0.066 0.030 0.285 -0.016 0.053 0.040 -0.005 0.015
0.031 0.014 -0.016 0.291 -0.084 -0.005 0.043 -0.023
-0.003 -0.002 0.053 -0.084 0.414 0.015 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 49.41076 1270.61543 -174.61974 -75.44480 -31.12797 -745.50184
Hartree 772.65356 1717.51796 622.03501 -56.48245 -32.82689 -485.00414
E(xc) -205.07683 -204.41375 -205.15457 -0.14499 -0.13148 -0.59200
Local -1402.84232 -3549.24331 -1031.43621 130.19162 63.16079 1208.47028
n-local 14.55651 14.16426 15.79494 0.98778 1.86160 -1.17777
augment 7.69942 7.16053 7.74418 -0.04631 -0.20413 0.82922
Kinetic 754.30900 738.96061 754.94657 -0.30766 -0.31178 24.66913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7568376 2.2947760 -3.1567617 -1.2468020 0.4201373 1.6928792
in kB -2.8147654 3.6766381 -5.0576920 -1.9975980 0.6731345 2.7122927
external PRESSURE = -1.3986064 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.203E+03 0.700E+02 0.364E+02 -.221E+03 -.793E+02 -.915E+00 0.183E+02 0.934E+01 0.144E-03 -.242E-03 0.182E-03
-.109E+03 -.397E+02 0.176E+03 0.108E+03 0.399E+02 -.195E+03 0.187E+01 -.658E+00 0.196E+02 0.177E-03 0.249E-03 0.229E-03
0.631E+02 0.650E+02 -.192E+03 -.559E+02 -.691E+02 0.210E+03 -.730E+01 0.463E+01 -.172E+02 0.109E-03 -.113E-03 0.752E-03
0.959E+02 -.153E+03 0.216E+01 -.107E+03 0.162E+03 -.940E+01 0.107E+02 -.884E+01 0.730E+01 0.382E-03 -.211E-04 0.381E-03
0.122E+03 0.148E+03 -.109E+02 -.124E+03 -.149E+03 0.115E+02 0.246E+01 0.803E+00 -.885E+00 0.928E-04 0.739E-03 0.729E-03
-.179E+03 0.724E+02 0.418E+02 0.181E+03 -.735E+02 -.410E+02 -.290E+01 0.114E+01 -.831E+00 0.668E-04 -.443E-03 0.168E-03
0.111E+03 -.898E+02 -.139E+03 -.113E+03 0.891E+02 0.143E+03 0.235E+01 0.238E+00 -.424E+01 0.255E-04 -.133E-02 0.673E-03
-.750E+02 -.159E+03 0.549E+02 0.803E+02 0.160E+03 -.563E+02 -.518E+01 -.123E+01 0.129E+01 0.481E-03 0.448E-03 -.153E-03
0.110E+02 0.426E+02 -.295E+02 -.111E+02 -.454E+02 0.315E+02 0.514E-01 0.259E+01 -.194E+01 -.382E-05 0.302E-04 0.247E-04
0.469E+02 0.153E+02 0.270E+02 -.494E+02 -.153E+02 -.291E+02 0.249E+01 -.766E-01 0.197E+01 -.186E-05 0.408E-05 0.509E-04
-.331E+02 0.251E+02 0.377E+02 0.346E+02 -.266E+02 -.405E+02 -.145E+01 0.156E+01 0.249E+01 0.291E-04 -.603E-04 -.254E-04
-.469E+02 0.559E+01 -.291E+02 0.491E+02 -.529E+01 0.318E+02 -.207E+01 -.315E+00 -.243E+01 0.208E-04 -.173E-04 0.374E-04
0.511E+02 -.117E+02 -.155E+02 -.545E+02 0.121E+02 0.154E+02 0.322E+01 -.154E+00 -.328E+00 0.383E-05 -.741E-04 0.842E-04
-.393E+01 -.211E+02 -.501E+02 0.534E+01 0.223E+02 0.531E+02 -.101E+01 -.957E+00 -.294E+01 -.419E-05 -.715E-04 0.179E-04
0.970E+01 -.268E+02 0.326E+02 -.901E+01 0.288E+02 -.379E+02 -.736E+00 -.143E+01 0.497E+01 0.336E-04 0.618E-04 0.390E-04
-.679E+01 -.312E+02 0.440E+02 0.635E+01 0.326E+02 -.462E+02 -.146E+00 -.135E+01 0.274E+01 0.356E-04 0.726E-04 -.218E-04
-.397E+02 -.330E+02 -.199E+02 0.419E+02 0.344E+02 0.218E+02 -.207E+01 -.152E+01 -.182E+01 0.346E-05 0.293E-04 -.275E-05
0.186E+02 -.256E+02 -.117E+02 -.198E+02 0.244E+02 0.169E+02 0.925E+00 0.143E+01 -.500E+01 0.345E-04 0.135E-03 -.389E-04
-----------------------------------------------------------------------------------------------
-.258E+00 -.142E+02 -.120E+02 0.284E-13 -.746E-13 0.000E+00 0.265E+00 0.142E+02 0.120E+02 0.163E-02 -.609E-03 0.313E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69852 2.23565 4.83119 -0.098361 -0.341173 0.044483
5.46349 4.63610 3.99523 0.425453 -0.468966 -0.060524
3.32910 3.58666 6.68565 -0.056965 0.534442 0.649084
3.65255 5.90038 5.47797 -0.139171 0.026118 0.066999
3.32830 2.28697 5.73043 -0.027658 -0.693135 -0.343299
5.98897 3.13826 4.41021 -0.010586 0.105784 0.016915
2.95521 5.18294 6.78942 0.277596 -0.455382 -0.118916
5.00369 6.10578 4.52571 0.134839 0.229029 -0.130032
3.30152 1.09960 6.61002 -0.012998 -0.174869 0.025084
2.16342 2.32742 4.81032 -0.080598 -0.017066 -0.076536
6.64042 2.45284 3.28005 0.046789 0.043574 -0.255358
6.93637 3.28323 5.53407 0.142995 -0.020005 0.252592
1.48424 5.28232 6.88457 -0.222006 0.260497 -0.484963
3.44635 5.64400 8.10169 0.400666 0.276218 0.017805
3.41931 8.07110 4.17642 -0.046507 0.505334 -0.403255
4.99633 6.81428 3.19172 -0.589056 0.030565 0.508085
5.98925 6.80673 5.39579 0.082272 -0.127516 0.051711
3.30379 7.87092 4.88012 -0.226705 0.286549 0.240123
-----------------------------------------------------------------------------------
total drift: 0.009031 0.017850 0.014912
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7321394841 eV
energy without entropy= -90.7486425821 energy(sigma->0) = -90.73764052
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.981 0.005 4.223
2 1.238 2.981 0.005 4.224
3 1.237 2.989 0.005 4.231
4 1.233 2.971 0.004 4.209
5 0.675 0.979 0.324 1.978
6 0.675 0.974 0.315 1.964
7 0.671 0.960 0.305 1.936
8 0.670 0.942 0.302 1.914
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.161 0.001 0.000 0.163
16 0.149 0.001 0.000 0.150
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.18 15.79 1.27 26.23
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.039
User time (sec): 160.196
System time (sec): 0.844
Elapsed time (sec): 161.173
Maximum memory used (kb): 895280.
Average memory used (kb): N/A
Minor page faults: 175046
Major page faults: 0
Voluntary context switches: 2785