iterations/neb0_image07_iter21_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:26:33
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 0.485- 5 1.65 6 1.65
2 0.553 0.463 0.393- 6 1.66 8 1.67
3 0.331 0.363 0.672- 7 1.63 5 1.66
4 0.362 0.601 0.549- 7 1.68 8 1.72
5 0.333 0.228 0.576- 9 1.49 10 1.50 1 1.65 3 1.66
6 0.602 0.312 0.440- 11 1.50 12 1.50 1 1.65 2 1.66
7 0.292 0.521 0.679- 14 1.53 13 1.55 3 1.63 4 1.68
8 0.497 0.612 0.443- 17 1.48 16 1.53 2 1.67 4 1.72
9 0.333 0.109 0.667- 5 1.49
10 0.215 0.229 0.482- 5 1.50
11 0.666 0.236 0.327- 6 1.50
12 0.697 0.324 0.555- 6 1.50
13 0.138 0.519 0.695- 7 1.55
14 0.342 0.559 0.819- 7 1.53
15 0.338 0.813 0.417-
16 0.519 0.682 0.308- 8 1.53
17 0.596 0.677 0.533- 8 1.48
18 0.327 0.801 0.492-
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)
0.469695580 0.224018590 0.484976030
0.553011680 0.463111870 0.392893330
0.330665760 0.362780390 0.672008150
0.361550320 0.600552680 0.548569520
0.332548800 0.227879810 0.576032390
0.601864500 0.311778320 0.439616300
0.292019400 0.520907660 0.679446360
0.497287500 0.611982220 0.442931090
0.332820370 0.109381100 0.666707230
0.215369530 0.228538960 0.481992850
0.665578770 0.236118830 0.326587060
0.696978350 0.323823650 0.555414110
0.137983620 0.519446440 0.694942300
0.342483470 0.558660310 0.819142710
0.338490030 0.813290100 0.416713310
0.518946980 0.681876550 0.308391120
0.595901770 0.676875160 0.532794280
0.326889710 0.801495320 0.491899850
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)
0.46969558 0.22401859 0.48497603
0.55301168 0.46311187 0.39289333
0.33066576 0.36278039 0.67200815
0.36155032 0.60055268 0.54856952
0.33254880 0.22787981 0.57603239
0.60186450 0.31177832 0.43961630
0.29201940 0.52090766 0.67944636
0.49728750 0.61198222 0.44293109
0.33282037 0.10938110 0.66670723
0.21536953 0.22853896 0.48199285
0.66557877 0.23611883 0.32658706
0.69697835 0.32382365 0.55541411
0.13798362 0.51944644 0.69494230
0.34248347 0.55866031 0.81914271
0.33849003 0.81329010 0.41671331
0.51894698 0.68187655 0.30839112
0.59590177 0.67687516 0.53279428
0.32688971 0.80149532 0.49189985
position of ions in cartesian coordinates (Angst):
4.69695580 2.24018590 4.84976030
5.53011680 4.63111870 3.92893330
3.30665760 3.62780390 6.72008150
3.61550320 6.00552680 5.48569520
3.32548800 2.27879810 5.76032390
6.01864500 3.11778320 4.39616300
2.92019400 5.20907660 6.79446360
4.97287500 6.11982220 4.42931090
3.32820370 1.09381100 6.66707230
2.15369530 2.28538960 4.81992850
6.65578770 2.36118830 3.26587060
6.96978350 3.23823650 5.55414110
1.37983620 5.19446440 6.94942300
3.42483470 5.58660310 8.19142710
3.38490030 8.13290100 4.16713310
5.18946980 6.81876550 3.08391120
5.95901770 6.76875160 5.32794280
3.26889710 8.01495320 4.91899850
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4056 (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) : 0.3671331E+03 (-0.1427230E+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 = 1052.85817470
-Hartree energ DENC = -2852.86003275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83419016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00706013
eigenvalues EBANDS = -265.41703837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.13305161 eV
energy without entropy = 367.14011174 energy(sigma->0) = 367.13540499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3649415E+03 (-0.3531254E+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 = 1052.85817470
-Hartree energ DENC = -2852.86003275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83419016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00180298
eigenvalues EBANDS = -630.36736284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.19159024 eV
energy without entropy = 2.18978726 energy(sigma->0) = 2.19098925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9796522E+02 (-0.9761979E+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 = 1052.85817470
-Hartree energ DENC = -2852.86003275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83419016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01342347
eigenvalues EBANDS = -728.34420437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.77363080 eV
energy without entropy = -95.78705426 energy(sigma->0) = -95.77810529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4193788E+01 (-0.4180587E+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 = 1052.85817470
-Hartree energ DENC = -2852.86003275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83419016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01461060
eigenvalues EBANDS = -732.53917928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96741857 eV
energy without entropy = -99.98202917 energy(sigma->0) = -99.97228877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8244903E-01 (-0.8241554E-01)
number of electron 50.0000053 magnetization
augmentation part 2.6904625 magnetization
Broyden mixing:
rms(total) = 0.22010E+01 rms(broyden)= 0.22001E+01
rms(prec ) = 0.27118E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -2852.86003275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83419016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01445235
eigenvalues EBANDS = -732.62147006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04986761 eV
energy without entropy = -100.06431996 energy(sigma->0) = -100.05468506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8527330E+01 (-0.3089890E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1110112 magnetization
Broyden mixing:
rms(total) = 0.11445E+01 rms(broyden)= 0.11441E+01
rms(prec ) = 0.12759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
1.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -2953.16168398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51356407
PAW double counting = 3052.32017369 -2990.63269163
entropy T*S EENTRO = 0.01557329
eigenvalues EBANDS = -629.07079940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52253807 eV
energy without entropy = -91.53811136 energy(sigma->0) = -91.52772917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7940105E+00 (-0.1668086E+00)
number of electron 50.0000044 magnetization
augmentation part 2.0265266 magnetization
Broyden mixing:
rms(total) = 0.47453E+00 rms(broyden)= 0.47447E+00
rms(prec ) = 0.57986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
1.1200 1.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -2976.95843583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.47068236
PAW double counting = 4574.04912900 -4512.43358471
entropy T*S EENTRO = 0.01586558
eigenvalues EBANDS = -606.36550984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72852754 eV
energy without entropy = -90.74439312 energy(sigma->0) = -90.73381606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3639291E+00 (-0.5824152E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0481036 magnetization
Broyden mixing:
rms(total) = 0.16664E+00 rms(broyden)= 0.16662E+00
rms(prec ) = 0.22692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
2.1499 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -2991.89128032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69722739
PAW double counting = 5246.27644067 -5184.64920666
entropy T*S EENTRO = 0.01479090
eigenvalues EBANDS = -592.30589628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36459841 eV
energy without entropy = -90.37938931 energy(sigma->0) = -90.36952871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8455424E-01 (-0.1282626E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0467873 magnetization
Broyden mixing:
rms(total) = 0.44930E-01 rms(broyden)= 0.44909E-01
rms(prec ) = 0.87053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.3918 1.0694 1.0694 1.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3007.77343863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68623364
PAW double counting = 5504.35607931 -5442.78494748
entropy T*S EENTRO = 0.01459165
eigenvalues EBANDS = -577.27188855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28004417 eV
energy without entropy = -90.29463582 energy(sigma->0) = -90.28490805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9728523E-02 (-0.3094444E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0399051 magnetization
Broyden mixing:
rms(total) = 0.27782E-01 rms(broyden)= 0.27773E-01
rms(prec ) = 0.54251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
2.5125 2.5125 0.9827 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3015.81856113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01617122
PAW double counting = 5523.49248661 -5461.93160022
entropy T*S EENTRO = 0.01505184
eigenvalues EBANDS = -569.53718987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27031565 eV
energy without entropy = -90.28536749 energy(sigma->0) = -90.27533293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4813186E-02 (-0.1351081E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0476123 magnetization
Broyden mixing:
rms(total) = 0.20243E-01 rms(broyden)= 0.20233E-01
rms(prec ) = 0.34526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.4239 2.4239 1.1161 1.1161 0.9836 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3018.79188461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98952105
PAW double counting = 5440.72265067 -5379.12028662
entropy T*S EENTRO = 0.01564310
eigenvalues EBANDS = -566.58409832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27512883 eV
energy without entropy = -90.29077194 energy(sigma->0) = -90.28034320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6335835E-03 (-0.3074112E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0436242 magnetization
Broyden mixing:
rms(total) = 0.11149E-01 rms(broyden)= 0.11146E-01
rms(prec ) = 0.23874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
2.7965 2.4680 0.9163 1.0995 1.0995 1.3487 1.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3020.53518264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07254197
PAW double counting = 5465.64255050 -5404.04851640
entropy T*S EENTRO = 0.01544957
eigenvalues EBANDS = -564.91593131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27576242 eV
energy without entropy = -90.29121199 energy(sigma->0) = -90.28091227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.4890338E-02 (-0.5031579E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0430714 magnetization
Broyden mixing:
rms(total) = 0.10498E-01 rms(broyden)= 0.10488E-01
rms(prec ) = 0.16443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
3.3156 2.2543 2.2543 1.1203 1.1203 0.9453 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3022.68944488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10230407
PAW double counting = 5463.36010931 -5401.75311703
entropy T*S EENTRO = 0.01510672
eigenvalues EBANDS = -562.80893684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28065275 eV
energy without entropy = -90.29575948 energy(sigma->0) = -90.28568833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1213061E-02 (-0.7425464E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0429345 magnetization
Broyden mixing:
rms(total) = 0.64410E-02 rms(broyden)= 0.64404E-02
rms(prec ) = 0.10513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6395
3.8992 2.5964 2.1657 1.1083 1.1083 0.9249 0.9249 1.0136 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3023.38234738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11598336
PAW double counting = 5465.68023600 -5404.07432613
entropy T*S EENTRO = 0.01532244
eigenvalues EBANDS = -562.13006000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28186581 eV
energy without entropy = -90.29718826 energy(sigma->0) = -90.28697330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2496061E-02 (-0.1195427E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0426570 magnetization
Broyden mixing:
rms(total) = 0.33999E-02 rms(broyden)= 0.33916E-02
rms(prec ) = 0.59491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8019
5.4738 2.7210 2.2073 1.5481 1.0231 1.0231 1.0847 1.0847 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3023.80889790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11400398
PAW double counting = 5463.66359083 -5402.05885489
entropy T*S EENTRO = 0.01549753
eigenvalues EBANDS = -561.70302731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28436188 eV
energy without entropy = -90.29985940 energy(sigma->0) = -90.28952772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1860243E-02 (-0.1914249E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0425412 magnetization
Broyden mixing:
rms(total) = 0.27699E-02 rms(broyden)= 0.27697E-02
rms(prec ) = 0.40592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8536
6.1576 2.7365 2.3763 1.9075 1.0299 1.0299 1.0945 1.0945 0.9387 1.0122
1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3024.03976942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11431315
PAW double counting = 5464.86308159 -5403.25908478
entropy T*S EENTRO = 0.01545743
eigenvalues EBANDS = -561.47354599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28622212 eV
energy without entropy = -90.30167955 energy(sigma->0) = -90.29137460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1099459E-02 (-0.1729162E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0428096 magnetization
Broyden mixing:
rms(total) = 0.82969E-03 rms(broyden)= 0.82726E-03
rms(prec ) = 0.16030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9495
6.8285 3.1017 2.6631 1.8133 1.8133 1.0422 1.0422 1.1011 1.1011 0.9569
0.9656 0.9656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3024.06496414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11083274
PAW double counting = 5464.23776859 -5402.63389030
entropy T*S EENTRO = 0.01541165
eigenvalues EBANDS = -561.44580602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28732158 eV
energy without entropy = -90.30273323 energy(sigma->0) = -90.29245880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5298339E-03 (-0.6152987E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0427915 magnetization
Broyden mixing:
rms(total) = 0.10681E-02 rms(broyden)= 0.10678E-02
rms(prec ) = 0.13768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9658
7.2180 3.7145 2.6329 2.1730 1.6255 1.0398 1.0398 1.0677 1.0677 1.0715
1.0715 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3023.99868600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10794277
PAW double counting = 5464.80316632 -5403.19927069
entropy T*S EENTRO = 0.01539587
eigenvalues EBANDS = -561.50972558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28785141 eV
energy without entropy = -90.30324729 energy(sigma->0) = -90.29298337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1005561E-03 (-0.5768304E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0428524 magnetization
Broyden mixing:
rms(total) = 0.72118E-03 rms(broyden)= 0.72113E-03
rms(prec ) = 0.91454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
7.6153 4.1378 2.6423 2.3127 1.6979 1.0518 1.0518 1.3264 1.3264 1.0881
1.0881 0.9367 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3023.98324038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10652115
PAW double counting = 5464.18340540 -5402.57923536
entropy T*S EENTRO = 0.01540853
eigenvalues EBANDS = -561.52413721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28795197 eV
energy without entropy = -90.30336050 energy(sigma->0) = -90.29308814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.7370315E-04 (-0.1746706E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0428197 magnetization
Broyden mixing:
rms(total) = 0.27146E-03 rms(broyden)= 0.27056E-03
rms(prec ) = 0.37256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9311
7.6462 4.2359 2.6127 2.4177 1.7292 1.0549 1.0549 1.2606 1.2606 1.0697
1.0697 0.9337 0.9832 0.9832 0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3023.97902358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10656477
PAW double counting = 5464.33540364 -5402.73114219
entropy T*S EENTRO = 0.01542528
eigenvalues EBANDS = -561.52857949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28802567 eV
energy without entropy = -90.30345095 energy(sigma->0) = -90.29316743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1336766E-04 (-0.1817378E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0428061 magnetization
Broyden mixing:
rms(total) = 0.19853E-03 rms(broyden)= 0.19850E-03
rms(prec ) = 0.27108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9967
7.8447 4.6298 2.6851 2.6851 1.7567 1.7567 1.2758 1.2758 1.0543 1.0543
1.0957 1.0957 0.9423 0.9423 0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3023.97672485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10653740
PAW double counting = 5464.34357204 -5402.73927504
entropy T*S EENTRO = 0.01542087
eigenvalues EBANDS = -561.53089536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28803904 eV
energy without entropy = -90.30345991 energy(sigma->0) = -90.29317933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.1900848E-04 (-0.3313388E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0427906 magnetization
Broyden mixing:
rms(total) = 0.12063E-03 rms(broyden)= 0.12038E-03
rms(prec ) = 0.16026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9639
7.8824 4.8929 2.8845 2.5399 2.2041 1.6361 1.0603 1.0603 1.2297 1.2297
1.0829 1.0829 0.9189 0.9453 0.9453 0.8956 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3023.97867533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10673826
PAW double counting = 5464.32712722 -5402.72285747
entropy T*S EENTRO = 0.01541644
eigenvalues EBANDS = -561.52913306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28805805 eV
energy without entropy = -90.30347449 energy(sigma->0) = -90.29319686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.2334683E-05 (-0.5967133E-07)
number of electron 50.0000044 magnetization
augmentation part 2.0427906 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.85817470
-Hartree energ DENC = -3023.98203882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10692584
PAW double counting = 5464.37386617 -5402.76963527
entropy T*S EENTRO = 0.01541773
eigenvalues EBANDS = -561.52592193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28806038 eV
energy without entropy = -90.30347811 energy(sigma->0) = -90.29319963
--------------------------------------------------------------------------------------------------------
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 -79.5798 2 -79.6605 3 -79.6152 4 -79.7742 5 -93.1308
6 -93.1644 7 -93.3426 8 -93.5534 9 -39.6428 10 -39.6239
11 -39.6715 12 -39.5666 13 -39.5265 14 -39.4621 15 -40.4264
16 -39.8606 17 -39.4954 18 -40.5531
E-fermi : -5.6200 XC(G=0): -2.6120 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1615 2.00000
2 -23.6898 2.00000
3 -23.5889 2.00000
4 -23.1099 2.00000
5 -14.1718 2.00000
6 -12.9997 2.00000
7 -12.9243 2.00000
8 -10.9941 2.00000
9 -10.3428 2.00000
10 -9.8587 2.00000
11 -9.5058 2.00000
12 -9.1555 2.00000
13 -9.0779 2.00000
14 -8.8644 2.00000
15 -8.4905 2.00000
16 -8.3404 2.00000
17 -8.0062 2.00000
18 -7.5658 2.00000
19 -7.4599 2.00000
20 -7.1043 2.00000
21 -6.7770 2.00000
22 -6.6189 2.00000
23 -6.0914 2.00428
24 -6.0677 2.00687
25 -5.7797 1.97940
26 -0.3675 -0.00000
27 0.1572 0.00000
28 0.3758 0.00000
29 0.5884 0.00000
30 0.6062 0.00000
31 1.0887 0.00000
32 1.3188 0.00000
33 1.3957 0.00000
34 1.5045 0.00000
35 1.7120 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1619 2.00000
2 -23.6903 2.00000
3 -23.5894 2.00000
4 -23.1105 2.00000
5 -14.1720 2.00000
6 -12.9999 2.00000
7 -12.9248 2.00000
8 -10.9947 2.00000
9 -10.3416 2.00000
10 -9.8589 2.00000
11 -9.5077 2.00000
12 -9.1562 2.00000
13 -9.0788 2.00000
14 -8.8645 2.00000
15 -8.4907 2.00000
16 -8.3410 2.00000
17 -8.0066 2.00000
18 -7.5668 2.00000
19 -7.4609 2.00000
20 -7.1057 2.00000
21 -6.7784 2.00000
22 -6.6202 2.00000
23 -6.0924 2.00419
24 -6.0617 2.00770
25 -5.7877 1.99857
26 -0.3526 -0.00000
27 0.3161 0.00000
28 0.3808 0.00000
29 0.5433 0.00000
30 0.6449 0.00000
31 0.9347 0.00000
32 1.1565 0.00000
33 1.3950 0.00000
34 1.5799 0.00000
35 1.6939 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1619 2.00000
2 -23.6903 2.00000
3 -23.5895 2.00000
4 -23.1104 2.00000
5 -14.1709 2.00000
6 -13.0008 2.00000
7 -12.9269 2.00000
8 -10.9909 2.00000
9 -10.3192 2.00000
10 -9.8853 2.00000
11 -9.5181 2.00000
12 -9.1770 2.00000
13 -9.0764 2.00000
14 -8.8600 2.00000
15 -8.4450 2.00000
16 -8.3414 2.00000
17 -8.0247 2.00000
18 -7.5544 2.00000
19 -7.4579 2.00000
20 -7.1049 2.00000
21 -6.7816 2.00000
22 -6.6341 2.00000
23 -6.1004 2.00355
24 -6.0651 2.00722
25 -5.7773 1.97313
26 -0.3113 -0.00000
27 0.2243 0.00000
28 0.3644 0.00000
29 0.5230 0.00000
30 0.9034 0.00000
31 1.0432 0.00000
32 1.1446 0.00000
33 1.2470 0.00000
34 1.4911 0.00000
35 1.5946 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1620 2.00000
2 -23.6903 2.00000
3 -23.5895 2.00000
4 -23.1103 2.00000
5 -14.1720 2.00000
6 -12.9999 2.00000
7 -12.9246 2.00000
8 -10.9946 2.00000
9 -10.3428 2.00000
10 -9.8592 2.00000
11 -9.5062 2.00000
12 -9.1560 2.00000
13 -9.0794 2.00000
14 -8.8649 2.00000
15 -8.4911 2.00000
16 -8.3395 2.00000
17 -8.0077 2.00000
18 -7.5663 2.00000
19 -7.4608 2.00000
20 -7.1056 2.00000
21 -6.7763 2.00000
22 -6.6200 2.00000
23 -6.0921 2.00422
24 -6.0682 2.00680
25 -5.7828 1.98705
26 -0.3633 -0.00000
27 0.3013 0.00000
28 0.3775 0.00000
29 0.5396 0.00000
30 0.6917 0.00000
31 0.7954 0.00000
32 1.2202 0.00000
33 1.3240 0.00000
34 1.6274 0.00000
35 1.7474 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1619 2.00000
2 -23.6902 2.00000
3 -23.5895 2.00000
4 -23.1104 2.00000
5 -14.1709 2.00000
6 -13.0008 2.00000
7 -12.9271 2.00000
8 -10.9908 2.00000
9 -10.3176 2.00000
10 -9.8848 2.00000
11 -9.5197 2.00000
12 -9.1772 2.00000
13 -9.0767 2.00000
14 -8.8596 2.00000
15 -8.4448 2.00000
16 -8.3414 2.00000
17 -8.0247 2.00000
18 -7.5546 2.00000
19 -7.4580 2.00000
20 -7.1051 2.00000
21 -6.7822 2.00000
22 -6.6345 2.00000
23 -6.1008 2.00352
24 -6.0584 2.00820
25 -5.7849 1.99208
26 -0.3000 -0.00000
27 0.3511 0.00000
28 0.4512 0.00000
29 0.5541 0.00000
30 0.8474 0.00000
31 0.9043 0.00000
32 1.1113 0.00000
33 1.2751 0.00000
34 1.3688 0.00000
35 1.5326 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1618 2.00000
2 -23.6903 2.00000
3 -23.5896 2.00000
4 -23.1104 2.00000
5 -14.1710 2.00000
6 -13.0007 2.00000
7 -12.9269 2.00000
8 -10.9910 2.00000
9 -10.3188 2.00000
10 -9.8853 2.00000
11 -9.5180 2.00000
12 -9.1770 2.00000
13 -9.0774 2.00000
14 -8.8600 2.00000
15 -8.4451 2.00000
16 -8.3398 2.00000
17 -8.0257 2.00000
18 -7.5544 2.00000
19 -7.4579 2.00000
20 -7.1050 2.00000
21 -6.7800 2.00000
22 -6.6340 2.00000
23 -6.1005 2.00354
24 -6.0648 2.00726
25 -5.7796 1.97913
26 -0.3229 -0.00000
27 0.3399 0.00000
28 0.3894 0.00000
29 0.5923 0.00000
30 0.8731 0.00000
31 0.9365 0.00000
32 1.0580 0.00000
33 1.3461 0.00000
34 1.3620 0.00000
35 1.4653 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1619 2.00000
2 -23.6904 2.00000
3 -23.5893 2.00000
4 -23.1105 2.00000
5 -14.1720 2.00000
6 -12.9999 2.00000
7 -12.9248 2.00000
8 -10.9946 2.00000
9 -10.3411 2.00000
10 -9.8589 2.00000
11 -9.5077 2.00000
12 -9.1562 2.00000
13 -9.0797 2.00000
14 -8.8644 2.00000
15 -8.4907 2.00000
16 -8.3395 2.00000
17 -8.0075 2.00000
18 -7.5667 2.00000
19 -7.4610 2.00000
20 -7.1059 2.00000
21 -6.7770 2.00000
22 -6.6201 2.00000
23 -6.0922 2.00421
24 -6.0616 2.00771
25 -5.7903 2.00408
26 -0.3672 -0.00000
27 0.3293 0.00000
28 0.4966 0.00000
29 0.5445 0.00000
30 0.7569 0.00000
31 0.8933 0.00000
32 1.1584 0.00000
33 1.3690 0.00000
34 1.4254 0.00000
35 1.5089 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1614 2.00000
2 -23.6900 2.00000
3 -23.5891 2.00000
4 -23.1101 2.00000
5 -14.1708 2.00000
6 -13.0005 2.00000
7 -12.9269 2.00000
8 -10.9905 2.00000
9 -10.3170 2.00000
10 -9.8846 2.00000
11 -9.5193 2.00000
12 -9.1767 2.00000
13 -9.0776 2.00000
14 -8.8591 2.00000
15 -8.4445 2.00000
16 -8.3395 2.00000
17 -8.0252 2.00000
18 -7.5540 2.00000
19 -7.4575 2.00000
20 -7.1048 2.00000
21 -6.7804 2.00000
22 -6.6336 2.00000
23 -6.1001 2.00357
24 -6.0578 2.00828
25 -5.7863 1.99545
26 -0.3240 -0.00000
27 0.4289 0.00000
28 0.4866 0.00000
29 0.5527 0.00000
30 0.9092 0.00000
31 0.9669 0.00000
32 1.1755 0.00000
33 1.2133 0.00000
34 1.3683 0.00000
35 1.5865 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
13.662 -16.739 -0.043 -0.022 0.003 0.054 0.028 -0.003
-16.739 20.539 0.054 0.028 -0.003 -0.068 -0.036 0.004
-0.043 0.054 -10.227 0.012 -0.037 12.630 -0.015 0.049
-0.022 0.028 0.012 -10.232 0.062 -0.015 12.636 -0.083
0.003 -0.003 -0.037 0.062 -10.322 0.049 -0.083 12.757
0.054 -0.068 12.630 -0.015 0.049 -15.515 0.021 -0.066
0.028 -0.036 -0.015 12.636 -0.083 0.021 -15.524 0.112
-0.003 0.004 0.049 -0.083 12.757 -0.066 0.112 -15.686
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.149 0.075 -0.011 0.060 0.030 -0.004
0.569 0.139 0.139 0.072 -0.009 0.028 0.014 -0.002
0.149 0.139 2.264 -0.025 0.071 0.278 -0.016 0.051
0.075 0.072 -0.025 2.291 -0.121 -0.016 0.289 -0.085
-0.011 -0.009 0.071 -0.121 2.449 0.051 -0.086 0.408
0.060 0.028 0.278 -0.016 0.051 0.039 -0.005 0.014
0.030 0.014 -0.016 0.289 -0.086 -0.005 0.042 -0.024
-0.004 -0.002 0.051 -0.085 0.408 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 17.84179 1217.00490 -181.99061 -89.22364 -51.10591 -732.69832
Hartree 746.43302 1669.52218 608.02488 -59.41209 -39.67214 -476.19266
E(xc) -203.62150 -203.00649 -203.68088 -0.15298 -0.10870 -0.63262
Local -1344.53573 -3446.86775 -1009.50377 145.30910 89.45777 1187.27699
n-local 12.80670 13.05187 15.13667 0.75432 0.78758 -1.29238
augment 7.75497 7.14141 7.62203 0.06988 -0.11293 0.92131
Kinetic 748.39278 733.54864 747.00833 1.53453 0.90357 26.88883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3949150 -2.0721893 -9.8502825 -1.1208970 0.1492415 4.2711462
in kB -11.8479652 -3.3200148 -15.7818993 -1.7958757 0.2391113 6.8431336
external PRESSURE = -10.3166264 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.191E+03 0.646E+02 0.343E+02 -.208E+03 -.737E+02 -.106E+01 0.174E+02 0.917E+01 0.140E-03 -.581E-03 -.257E-03
-.106E+03 -.400E+02 0.166E+03 0.108E+03 0.418E+02 -.186E+03 -.187E+01 -.191E+01 0.196E+02 0.101E-05 0.250E-03 0.516E-04
0.577E+02 0.640E+02 -.181E+03 -.504E+02 -.702E+02 0.198E+03 -.710E+01 0.521E+01 -.179E+02 -.196E-03 0.280E-03 0.913E-05
0.873E+02 -.149E+03 0.230E+01 -.960E+02 0.162E+03 -.723E+01 0.892E+01 -.132E+02 0.461E+01 0.942E-04 0.447E-03 0.283E-04
0.118E+03 0.139E+03 -.170E+02 -.120E+03 -.142E+03 0.169E+02 0.221E+01 0.226E+01 0.161E+00 0.200E-03 -.526E-03 -.446E-03
-.172E+03 0.712E+02 0.386E+02 0.174E+03 -.725E+02 -.375E+02 -.301E+01 0.135E+01 -.963E+00 -.150E-03 -.362E-03 0.803E-04
0.109E+03 -.958E+02 -.127E+03 -.111E+03 0.925E+02 0.132E+03 0.144E+01 0.336E+01 -.453E+01 0.678E-04 0.809E-03 -.305E-03
-.500E+02 -.143E+03 0.639E+02 0.593E+02 0.145E+03 -.638E+02 -.876E+01 -.292E+01 0.601E+00 -.434E-03 0.206E-03 0.400E-03
0.973E+01 0.411E+02 -.299E+02 -.974E+01 -.435E+02 0.317E+02 -.219E-01 0.251E+01 -.193E+01 -.147E-04 -.935E-04 -.161E-04
0.454E+02 0.153E+02 0.263E+02 -.477E+02 -.153E+02 -.281E+02 0.239E+01 -.228E-03 0.195E+01 -.231E-04 -.476E-04 -.190E-04
-.314E+02 0.259E+02 0.361E+02 0.326E+02 -.272E+02 -.384E+02 -.132E+01 0.162E+01 0.233E+01 0.147E-04 -.624E-04 -.141E-04
-.448E+02 0.573E+01 -.290E+02 0.467E+02 -.547E+01 0.312E+02 -.195E+01 -.232E+00 -.237E+01 0.349E-04 -.181E-04 0.261E-04
0.488E+02 -.890E+01 -.156E+02 -.508E+02 0.927E+01 0.153E+02 0.280E+01 0.147E+00 -.421E+00 -.377E-04 0.366E-04 0.359E-04
-.395E+01 -.187E+02 -.487E+02 0.492E+01 0.197E+02 0.505E+02 -.901E+00 -.589E+00 -.272E+01 -.874E-05 0.647E-04 0.152E-04
0.942E+01 -.232E+02 0.326E+02 -.896E+01 0.243E+02 -.368E+02 -.632E+00 -.775E+00 0.469E+01 0.242E-04 -.423E-05 0.704E-04
-.108E+02 -.300E+02 0.418E+02 0.103E+02 0.312E+02 -.438E+02 -.676E+00 -.125E+01 0.257E+01 0.437E-05 0.553E-04 -.844E-06
-.398E+02 -.321E+02 -.201E+02 0.420E+02 0.335E+02 0.222E+02 -.211E+01 -.140E+01 -.192E+01 -.627E-04 0.191E-04 0.135E-04
0.172E+02 -.252E+02 -.125E+02 -.180E+02 0.248E+02 0.166E+02 0.816E+00 0.768E+00 -.476E+01 0.359E-04 -.380E-04 0.353E-04
-----------------------------------------------------------------------------------------------
0.108E+02 -.124E+02 -.822E+01 -.355E-13 -.568E-13 0.426E-13 -.108E+02 0.124E+02 0.822E+01 -.310E-03 0.435E-03 -.292E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69696 2.24019 4.84976 0.058738 0.011923 0.045521
5.53012 4.63112 3.92893 -0.215269 -0.107076 0.367676
3.30666 3.62780 6.72008 0.179974 -0.934177 -0.422983
3.61550 6.00553 5.48570 0.211777 -0.658798 -0.311589
3.32549 2.27880 5.76032 0.067868 0.141378 0.056297
6.01864 3.11778 4.39616 -0.178929 -0.030469 0.150006
2.92019 5.20908 6.79446 -0.183822 0.074098 0.476185
4.97287 6.11982 4.42931 0.567897 -0.498765 0.712205
3.32820 1.09381 6.66707 -0.033339 0.081641 -0.098783
2.15370 2.28539 4.81993 0.128400 0.004981 0.175988
6.65579 2.36119 3.26587 -0.153730 0.333597 0.112801
6.96978 3.23824 5.55414 -0.129911 0.024954 -0.158718
1.37984 5.19446 6.94942 0.780395 0.517186 -0.665708
3.42483 5.58660 8.19143 0.071808 0.345447 -0.851820
3.38490 8.13290 4.16713 -0.163756 0.331492 0.438941
5.18947 6.81877 3.08391 -1.152541 -0.018063 0.579655
5.95902 6.76875 5.32794 0.113437 0.016122 0.115600
3.26890 8.01495 4.91900 0.031003 0.364525 -0.721276
-----------------------------------------------------------------------------------
total drift: -0.012330 0.004514 0.000847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2880603822 eV
energy without entropy= -90.3034781127 energy(sigma->0) = -90.29319963
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.970 0.005 4.211
2 1.238 2.955 0.005 4.198
3 1.238 2.974 0.005 4.217
4 1.235 2.931 0.004 4.170
5 0.671 0.945 0.297 1.913
6 0.670 0.940 0.293 1.903
7 0.664 0.917 0.288 1.868
8 0.664 0.895 0.263 1.822
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.151
11 0.150 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.145 0.001 0.000 0.145
14 0.147 0.001 0.000 0.147
15 0.156 0.001 0.000 0.157
16 0.145 0.001 0.000 0.145
17 0.153 0.001 0.000 0.154
18 0.152 0.001 0.000 0.154
--------------------------------------------------
tot 9.11 15.53 1.16 25.81
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.755
User time (sec): 161.871
System time (sec): 0.884
Elapsed time (sec): 162.924
Maximum memory used (kb): 895116.
Average memory used (kb): N/A
Minor page faults: 173078
Major page faults: 0
Voluntary context switches: 4573