./iterations/neb0_image05_iter147_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:20:29
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 0.473 0.231 0.483- 5 1.64 6 1.64
2 0.536 0.489 0.463- 6 1.65 8 1.66
3 0.309 0.365 0.654- 7 1.64 5 1.65
4 0.264 0.584 0.519- 18 0.97 7 1.67
5 0.333 0.227 0.567- 10 1.49 9 1.51 1 1.64 3 1.65
6 0.596 0.336 0.454- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.265 0.522 0.674- 13 1.49 14 1.51 3 1.64 4 1.67
8 0.535 0.653 0.434- 17 1.50 16 1.50 15 1.56 2 1.66
9 0.333 0.110 0.663- 5 1.51
10 0.223 0.209 0.467- 5 1.49
11 0.651 0.302 0.321- 6 1.49
12 0.700 0.321 0.560- 6 1.49
13 0.127 0.530 0.729- 7 1.49
14 0.371 0.587 0.759- 7 1.51
15 0.439 0.762 0.491- 8 1.56
16 0.518 0.660 0.286- 8 1.50
17 0.662 0.703 0.496- 8 1.50
18 0.274 0.681 0.513- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473216560 0.230773490 0.482589110
0.535654930 0.489202590 0.463132540
0.308526850 0.364801480 0.653758850
0.263769910 0.584340250 0.518726370
0.332960830 0.226888280 0.567093170
0.596109130 0.336272210 0.454416460
0.265066410 0.521760130 0.673582040
0.535390320 0.652899660 0.434278200
0.333039540 0.110467340 0.663173170
0.223320540 0.209044710 0.467107450
0.651136400 0.302290920 0.320514260
0.700162030 0.320574970 0.560305680
0.126691210 0.530072020 0.729038820
0.371177040 0.586517600 0.758599220
0.438903550 0.761837890 0.490880170
0.518416400 0.660312760 0.285524580
0.662347090 0.703429340 0.495629350
0.274197300 0.681032250 0.512708640
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)
0.47321656 0.23077349 0.48258911
0.53565493 0.48920259 0.46313254
0.30852685 0.36480148 0.65375885
0.26376991 0.58434025 0.51872637
0.33296083 0.22688828 0.56709317
0.59610913 0.33627221 0.45441646
0.26506641 0.52176013 0.67358204
0.53539032 0.65289966 0.43427820
0.33303954 0.11046734 0.66317317
0.22332054 0.20904471 0.46710745
0.65113640 0.30229092 0.32051426
0.70016203 0.32057497 0.56030568
0.12669121 0.53007202 0.72903882
0.37117704 0.58651760 0.75859922
0.43890355 0.76183789 0.49088017
0.51841640 0.66031276 0.28552458
0.66234709 0.70342934 0.49562935
0.27419730 0.68103225 0.51270864
position of ions in cartesian coordinates (Angst):
4.73216560 2.30773490 4.82589110
5.35654930 4.89202590 4.63132540
3.08526850 3.64801480 6.53758850
2.63769910 5.84340250 5.18726370
3.32960830 2.26888280 5.67093170
5.96109130 3.36272210 4.54416460
2.65066410 5.21760130 6.73582040
5.35390320 6.52899660 4.34278200
3.33039540 1.10467340 6.63173170
2.23320540 2.09044710 4.67107450
6.51136400 3.02290920 3.20514260
7.00162030 3.20574970 5.60305680
1.26691210 5.30072020 7.29038820
3.71177040 5.86517600 7.58599220
4.38903550 7.61837890 4.90880170
5.18416400 6.60312760 2.85524580
6.62347090 7.03429340 4.95629350
2.74197300 6.81032250 5.12708640
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3647272E+03 (-0.1433391E+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 = 1048.11406047
-Hartree energ DENC = -2844.80770073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00000949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01079282
eigenvalues EBANDS = -271.29322737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.72716704 eV
energy without entropy = 364.73795986 energy(sigma->0) = 364.73076464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3631518E+03 (-0.3503451E+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 = 1048.11406047
-Hartree energ DENC = -2844.80770073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00000949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00171442
eigenvalues EBANDS = -634.45758457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.57531708 eV
energy without entropy = 1.57360266 energy(sigma->0) = 1.57474561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9649812E+02 (-0.9616644E+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 = 1048.11406047
-Hartree energ DENC = -2844.80770073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00000949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02900145
eigenvalues EBANDS = -730.98299407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.92280539 eV
energy without entropy = -94.95180684 energy(sigma->0) = -94.93247254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4532595E+01 (-0.4517567E+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 = 1048.11406047
-Hartree energ DENC = -2844.80770073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00000949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02917003
eigenvalues EBANDS = -735.51575718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.45539993 eV
energy without entropy = -99.48456995 energy(sigma->0) = -99.46512327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9277911E-01 (-0.9273673E-01)
number of electron 49.9999941 magnetization
augmentation part 2.6724604 magnetization
Broyden mixing:
rms(total) = 0.21967E+01 rms(broyden)= 0.21956E+01
rms(prec ) = 0.27078E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -2844.80770073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00000949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02903921
eigenvalues EBANDS = -735.60840548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.54817904 eV
energy without entropy = -99.57721825 energy(sigma->0) = -99.55785878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8488381E+01 (-0.3040259E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1119978 magnetization
Broyden mixing:
rms(total) = 0.11446E+01 rms(broyden)= 0.11442E+01
rms(prec ) = 0.12769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
1.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -2946.82906582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63089147
PAW double counting = 3064.99440318 -3003.36900953
entropy T*S EENTRO = 0.02722840
eigenvalues EBANDS = -630.26345695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05979758 eV
energy without entropy = -91.08702597 energy(sigma->0) = -91.06887371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7611062E+00 (-0.1876851E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0216501 magnetization
Broyden mixing:
rms(total) = 0.47843E+00 rms(broyden)= 0.47835E+00
rms(prec ) = 0.58553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
1.1565 1.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -2972.75115357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64550642
PAW double counting = 4624.08956045 -4562.56656688
entropy T*S EENTRO = 0.02686800
eigenvalues EBANDS = -605.49211750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29869141 eV
energy without entropy = -90.32555941 energy(sigma->0) = -90.30764741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3737688E+00 (-0.5262534E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0454445 magnetization
Broyden mixing:
rms(total) = 0.17067E+00 rms(broyden)= 0.17065E+00
rms(prec ) = 0.23447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.2018 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -2987.35020286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80706379
PAW double counting = 5279.04087707 -5217.50914870
entropy T*S EENTRO = 0.02602868
eigenvalues EBANDS = -591.68875223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92492257 eV
energy without entropy = -89.95095125 energy(sigma->0) = -89.93359880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9361064E-01 (-0.1375917E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0480705 magnetization
Broyden mixing:
rms(total) = 0.43025E-01 rms(broyden)= 0.43004E-01
rms(prec ) = 0.88809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
2.3711 1.1040 1.1040 1.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3003.93535148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83549749
PAW double counting = 5578.25506909 -5516.77838487
entropy T*S EENTRO = 0.02634980
eigenvalues EBANDS = -575.98370364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83131193 eV
energy without entropy = -89.85766173 energy(sigma->0) = -89.84009520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8528229E-02 (-0.4881691E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0370506 magnetization
Broyden mixing:
rms(total) = 0.33475E-01 rms(broyden)= 0.33458E-01
rms(prec ) = 0.57741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
2.1872 2.1872 0.9024 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3013.10521481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20120168
PAW double counting = 5607.51542971 -5546.05174701
entropy T*S EENTRO = 0.02662175
eigenvalues EBANDS = -567.15828670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82278370 eV
energy without entropy = -89.84940546 energy(sigma->0) = -89.83165762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2769091E-02 (-0.5759368E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0385795 magnetization
Broyden mixing:
rms(total) = 0.14847E-01 rms(broyden)= 0.14843E-01
rms(prec ) = 0.36446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
2.6164 2.1781 1.0031 1.0031 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3014.14386619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15528865
PAW double counting = 5556.80561674 -5495.31093721
entropy T*S EENTRO = 0.02669045
eigenvalues EBANDS = -566.10755690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82555279 eV
energy without entropy = -89.85224324 energy(sigma->0) = -89.83444961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2963122E-02 (-0.7835882E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0441398 magnetization
Broyden mixing:
rms(total) = 0.13997E-01 rms(broyden)= 0.13987E-01
rms(prec ) = 0.26267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.6840 2.6840 1.0695 1.1090 1.1090 0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3016.62543481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20518327
PAW double counting = 5543.79009379 -5482.27561860
entropy T*S EENTRO = 0.02655821
eigenvalues EBANDS = -563.69850944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82851591 eV
energy without entropy = -89.85507412 energy(sigma->0) = -89.83736865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 871
total energy-change (2. order) :-0.2943677E-02 (-0.1520878E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0418811 magnetization
Broyden mixing:
rms(total) = 0.73926E-02 rms(broyden)= 0.73889E-02
rms(prec ) = 0.15405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
3.7062 2.4780 2.1748 0.9565 1.0599 1.0599 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3018.28331997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22406284
PAW double counting = 5530.84544000 -5469.32926008
entropy T*S EENTRO = 0.02661022
eigenvalues EBANDS = -562.06420427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83145959 eV
energy without entropy = -89.85806981 energy(sigma->0) = -89.84032966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3340028E-02 (-0.1276359E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0405651 magnetization
Broyden mixing:
rms(total) = 0.50717E-02 rms(broyden)= 0.50698E-02
rms(prec ) = 0.88138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
4.4778 2.4826 2.4826 1.1786 1.1176 1.1176 0.8892 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3019.99282661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26769572
PAW double counting = 5543.55979427 -5482.04409605
entropy T*S EENTRO = 0.02665540
eigenvalues EBANDS = -560.40123403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83479962 eV
energy without entropy = -89.86145502 energy(sigma->0) = -89.84368475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3252928E-02 (-0.3911123E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0401930 magnetization
Broyden mixing:
rms(total) = 0.41066E-02 rms(broyden)= 0.41061E-02
rms(prec ) = 0.59837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
5.8832 2.7793 2.2751 1.9304 0.9687 0.9687 1.0871 1.0871 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3020.43500789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26776396
PAW double counting = 5545.08395126 -5483.57118351
entropy T*S EENTRO = 0.02665490
eigenvalues EBANDS = -559.95944293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83805255 eV
energy without entropy = -89.86470744 energy(sigma->0) = -89.84693751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1357411E-02 (-0.4206844E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0418886 magnetization
Broyden mixing:
rms(total) = 0.23402E-02 rms(broyden)= 0.23371E-02
rms(prec ) = 0.34771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
6.1066 2.7820 2.5138 1.8312 0.9639 0.9639 1.1022 1.1022 0.9798 0.9798
0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3020.25077659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24702830
PAW double counting = 5538.35131070 -5476.83453962
entropy T*S EENTRO = 0.02663003
eigenvalues EBANDS = -560.12827443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83940996 eV
energy without entropy = -89.86603998 energy(sigma->0) = -89.84828663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.7320062E-03 (-0.8607582E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0415593 magnetization
Broyden mixing:
rms(total) = 0.13647E-02 rms(broyden)= 0.13644E-02
rms(prec ) = 0.18979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
6.8428 3.1814 2.4957 2.4957 1.5595 0.9860 0.9860 1.0570 1.0570 0.9892
0.9892 0.8164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3020.36878719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25250964
PAW double counting = 5542.40030145 -5480.88452886
entropy T*S EENTRO = 0.02667163
eigenvalues EBANDS = -560.01552032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84014196 eV
energy without entropy = -89.86681360 energy(sigma->0) = -89.84903251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4104417E-03 (-0.8039076E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0413575 magnetization
Broyden mixing:
rms(total) = 0.94843E-03 rms(broyden)= 0.94755E-03
rms(prec ) = 0.12634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9478
7.2095 3.8203 2.6039 2.2039 1.7095 1.0745 1.0745 0.9197 0.9197 0.9341
0.9341 0.9589 0.9589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3020.31178133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24881135
PAW double counting = 5542.53794040 -5481.02173059
entropy T*S EENTRO = 0.02667937
eigenvalues EBANDS = -560.06968327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84055241 eV
energy without entropy = -89.86723177 energy(sigma->0) = -89.84944553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3955962E-04 (-0.4651131E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413346 magnetization
Broyden mixing:
rms(total) = 0.52425E-03 rms(broyden)= 0.52414E-03
rms(prec ) = 0.73317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
7.3853 3.9425 2.5614 2.2259 1.7811 1.2342 1.2342 0.9881 0.9881 1.0844
1.0844 0.9711 0.8636 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3020.33130601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24985265
PAW double counting = 5542.82409074 -5481.30819532
entropy T*S EENTRO = 0.02666209
eigenvalues EBANDS = -560.05090777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84059197 eV
energy without entropy = -89.86725405 energy(sigma->0) = -89.84947933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 582
total energy-change (2. order) :-0.9467041E-04 (-0.3146413E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0414171 magnetization
Broyden mixing:
rms(total) = 0.81283E-03 rms(broyden)= 0.81214E-03
rms(prec ) = 0.10380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9345
7.6091 4.2283 2.5620 2.5620 1.7149 1.1001 1.1001 1.3714 0.9742 0.9742
1.0800 1.0800 0.9106 0.9106 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3020.30995549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24889448
PAW double counting = 5542.09856081 -5480.58265155
entropy T*S EENTRO = 0.02664284
eigenvalues EBANDS = -560.07138939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84068664 eV
energy without entropy = -89.86732948 energy(sigma->0) = -89.84956758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2026667E-04 (-0.3986059E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413685 magnetization
Broyden mixing:
rms(total) = 0.37239E-03 rms(broyden)= 0.37234E-03
rms(prec ) = 0.47931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
7.6830 4.3054 2.4925 2.3859 1.8954 1.8954 1.0836 1.0836 0.9779 0.9779
1.0649 1.0649 0.9611 0.9611 0.8353 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3020.30690679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24893221
PAW double counting = 5542.48690799 -5480.97103044
entropy T*S EENTRO = 0.02665882
eigenvalues EBANDS = -560.07448036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84070690 eV
energy without entropy = -89.86736572 energy(sigma->0) = -89.84959318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1313212E-04 (-0.5821659E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413526 magnetization
Broyden mixing:
rms(total) = 0.85688E-04 rms(broyden)= 0.84738E-04
rms(prec ) = 0.12737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9306
7.9198 4.7155 2.8792 2.5228 2.2430 1.7654 1.0921 1.0921 0.9820 0.9820
1.0588 1.0588 0.9517 0.9517 0.9197 0.9197 0.7653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3020.30953558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24913008
PAW double counting = 5542.45132107 -5480.93548478
entropy T*S EENTRO = 0.02666309
eigenvalues EBANDS = -560.07202559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84072003 eV
energy without entropy = -89.86738312 energy(sigma->0) = -89.84960773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.5935060E-05 (-0.1219864E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.11406047
-Hartree energ DENC = -3020.30892698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24916013
PAW double counting = 5542.41159467 -5480.89575668
entropy T*S EENTRO = 0.02666292
eigenvalues EBANDS = -560.07267169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84072597 eV
energy without entropy = -89.86738889 energy(sigma->0) = -89.84961361
--------------------------------------------------------------------------------------------------------
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 -79.6844 2 -79.5658 3 -79.6054 4 -79.5355 5 -93.1286
6 -93.1313 7 -93.0806 8 -92.9705 9 -39.6059 10 -39.5417
11 -39.7051 12 -39.5858 13 -39.6386 14 -39.6780 15 -39.7051
16 -39.6557 17 -39.4995 18 -43.8189
E-fermi : -5.6758 XC(G=0): -2.6263 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2182 2.00000
2 -23.9383 2.00000
3 -23.5245 2.00000
4 -23.2657 2.00000
5 -14.0210 2.00000
6 -13.3831 2.00000
7 -12.5174 2.00000
8 -11.3310 2.00000
9 -10.5808 2.00000
10 -9.8467 2.00000
11 -9.5697 2.00000
12 -9.2566 2.00000
13 -8.8135 2.00000
14 -8.6665 2.00000
15 -8.4765 2.00000
16 -8.1684 2.00000
17 -7.7033 2.00000
18 -7.5773 2.00000
19 -7.2211 2.00000
20 -6.9778 2.00000
21 -6.8005 2.00000
22 -6.2277 2.00067
23 -6.1752 2.00234
24 -5.9399 2.06843
25 -5.8206 1.93587
26 -0.1831 0.00000
27 -0.0206 0.00000
28 0.3742 0.00000
29 0.5617 0.00000
30 1.0292 0.00000
31 1.1891 0.00000
32 1.2521 0.00000
33 1.4518 0.00000
34 1.5807 0.00000
35 1.6514 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2186 2.00000
2 -23.9388 2.00000
3 -23.5249 2.00000
4 -23.2663 2.00000
5 -14.0212 2.00000
6 -13.3835 2.00000
7 -12.5179 2.00000
8 -11.3315 2.00000
9 -10.5800 2.00000
10 -9.8473 2.00000
11 -9.5693 2.00000
12 -9.2597 2.00000
13 -8.8134 2.00000
14 -8.6671 2.00000
15 -8.4757 2.00000
16 -8.1680 2.00000
17 -7.7043 2.00000
18 -7.5778 2.00000
19 -7.2219 2.00000
20 -6.9792 2.00000
21 -6.8018 2.00000
22 -6.2300 2.00063
23 -6.1758 2.00231
24 -5.9373 2.06904
25 -5.8259 1.95271
26 -0.1752 0.00000
27 0.1540 0.00000
28 0.3995 0.00000
29 0.6665 0.00000
30 0.7796 0.00000
31 1.0852 0.00000
32 1.1987 0.00000
33 1.3185 0.00000
34 1.4522 0.00000
35 1.6845 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2187 2.00000
2 -23.9388 2.00000
3 -23.5248 2.00000
4 -23.2662 2.00000
5 -14.0202 2.00000
6 -13.3834 2.00000
7 -12.5209 2.00000
8 -11.3318 2.00000
9 -10.5727 2.00000
10 -9.8494 2.00000
11 -9.5794 2.00000
12 -9.2575 2.00000
13 -8.8112 2.00000
14 -8.6649 2.00000
15 -8.4777 2.00000
16 -8.1658 2.00000
17 -7.7056 2.00000
18 -7.5787 2.00000
19 -7.2212 2.00000
20 -6.9730 2.00000
21 -6.8008 2.00000
22 -6.2228 2.00076
23 -6.1911 2.00163
24 -5.9451 2.06706
25 -5.8107 1.90133
26 -0.1284 0.00000
27 0.0518 0.00000
28 0.3712 0.00000
29 0.5882 0.00000
30 0.8610 0.00000
31 0.9415 0.00000
32 1.2301 0.00000
33 1.3475 0.00000
34 1.6363 0.00000
35 1.7040 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2187 2.00000
2 -23.9388 2.00000
3 -23.5249 2.00000
4 -23.2663 2.00000
5 -14.0212 2.00000
6 -13.3834 2.00000
7 -12.5178 2.00000
8 -11.3317 2.00000
9 -10.5808 2.00000
10 -9.8474 2.00000
11 -9.5701 2.00000
12 -9.2571 2.00000
13 -8.8139 2.00000
14 -8.6666 2.00000
15 -8.4768 2.00000
16 -8.1691 2.00000
17 -7.7039 2.00000
18 -7.5784 2.00000
19 -7.2206 2.00000
20 -6.9785 2.00000
21 -6.8018 2.00000
22 -6.2283 2.00066
23 -6.1761 2.00230
24 -5.9399 2.06844
25 -5.8223 1.94155
26 -0.1766 0.00000
27 0.0257 0.00000
28 0.5028 0.00000
29 0.6310 0.00000
30 0.6643 0.00000
31 1.2406 0.00000
32 1.2968 0.00000
33 1.3971 0.00000
34 1.5779 0.00000
35 1.6503 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2188 2.00000
2 -23.9387 2.00000
3 -23.5249 2.00000
4 -23.2662 2.00000
5 -14.0201 2.00000
6 -13.3834 2.00000
7 -12.5210 2.00000
8 -11.3318 2.00000
9 -10.5717 2.00000
10 -9.8496 2.00000
11 -9.5787 2.00000
12 -9.2602 2.00000
13 -8.8105 2.00000
14 -8.6651 2.00000
15 -8.4765 2.00000
16 -8.1650 2.00000
17 -7.7059 2.00000
18 -7.5784 2.00000
19 -7.2210 2.00000
20 -6.9735 2.00000
21 -6.8013 2.00000
22 -6.2246 2.00073
23 -6.1909 2.00164
24 -5.9414 2.06806
25 -5.8157 1.91949
26 -0.1269 0.00000
27 0.2503 0.00000
28 0.4806 0.00000
29 0.4891 0.00000
30 0.8146 0.00000
31 1.0075 0.00000
32 1.1610 0.00000
33 1.2641 0.00000
34 1.3803 0.00000
35 1.5166 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2187 2.00000
2 -23.9388 2.00000
3 -23.5248 2.00000
4 -23.2663 2.00000
5 -14.0202 2.00000
6 -13.3834 2.00000
7 -12.5209 2.00000
8 -11.3318 2.00000
9 -10.5724 2.00000
10 -9.8497 2.00000
11 -9.5795 2.00000
12 -9.2576 2.00000
13 -8.8112 2.00000
14 -8.6645 2.00000
15 -8.4776 2.00000
16 -8.1658 2.00000
17 -7.7054 2.00000
18 -7.5791 2.00000
19 -7.2198 2.00000
20 -6.9729 2.00000
21 -6.8015 2.00000
22 -6.2226 2.00076
23 -6.1915 2.00162
24 -5.9441 2.06733
25 -5.8118 1.90527
26 -0.1342 0.00000
27 0.0747 0.00000
28 0.4475 0.00000
29 0.6407 0.00000
30 0.8511 0.00000
31 0.9534 0.00000
32 1.2609 0.00000
33 1.3382 0.00000
34 1.4292 0.00000
35 1.5702 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2188 2.00000
2 -23.9387 2.00000
3 -23.5249 2.00000
4 -23.2662 2.00000
5 -14.0213 2.00000
6 -13.3834 2.00000
7 -12.5179 2.00000
8 -11.3314 2.00000
9 -10.5798 2.00000
10 -9.8476 2.00000
11 -9.5693 2.00000
12 -9.2598 2.00000
13 -8.8134 2.00000
14 -8.6669 2.00000
15 -8.4758 2.00000
16 -8.1682 2.00000
17 -7.7043 2.00000
18 -7.5778 2.00000
19 -7.2206 2.00000
20 -6.9792 2.00000
21 -6.8020 2.00000
22 -6.2297 2.00064
23 -6.1761 2.00230
24 -5.9363 2.06924
25 -5.8271 1.95609
26 -0.1791 0.00000
27 0.1603 0.00000
28 0.5235 0.00000
29 0.7933 0.00000
30 0.8254 0.00000
31 0.8911 0.00000
32 1.2047 0.00000
33 1.2636 0.00000
34 1.4090 0.00000
35 1.5758 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -23.9382 2.00000
3 -23.5244 2.00000
4 -23.2659 2.00000
5 -14.0200 2.00000
6 -13.3832 2.00000
7 -12.5208 2.00000
8 -11.3312 2.00000
9 -10.5713 2.00000
10 -9.8495 2.00000
11 -9.5785 2.00000
12 -9.2600 2.00000
13 -8.8103 2.00000
14 -8.6644 2.00000
15 -8.4762 2.00000
16 -8.1647 2.00000
17 -7.7053 2.00000
18 -7.5780 2.00000
19 -7.2195 2.00000
20 -6.9730 2.00000
21 -6.8010 2.00000
22 -6.2236 2.00074
23 -6.1910 2.00164
24 -5.9398 2.06846
25 -5.8159 1.92024
26 -0.1373 0.00000
27 0.2472 0.00000
28 0.5145 0.00000
29 0.5522 0.00000
30 0.9819 0.00000
31 1.0623 0.00000
32 1.0930 0.00000
33 1.2387 0.00000
34 1.3402 0.00000
35 1.6003 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
13.676 -16.757 -0.047 -0.028 0.008 0.059 0.036 -0.010
-16.757 20.562 0.060 0.036 -0.011 -0.075 -0.045 0.013
-0.047 0.060 -10.260 0.011 -0.046 12.674 -0.014 0.061
-0.028 0.036 0.011 -10.247 0.054 -0.014 12.658 -0.072
0.008 -0.011 -0.046 0.054 -10.340 0.061 -0.072 12.782
0.059 -0.075 12.674 -0.014 0.061 -15.577 0.019 -0.082
0.036 -0.045 -0.014 12.658 -0.072 0.019 -15.554 0.097
-0.010 0.013 0.061 -0.072 12.782 -0.082 0.097 -15.721
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.166 0.095 -0.032 0.067 0.038 -0.013
0.572 0.141 0.153 0.091 -0.027 0.031 0.018 -0.006
0.166 0.153 2.292 -0.023 0.092 0.296 -0.015 0.063
0.095 0.091 -0.023 2.272 -0.105 -0.015 0.279 -0.074
-0.032 -0.027 0.092 -0.105 2.452 0.063 -0.074 0.405
0.067 0.031 0.296 -0.015 0.063 0.043 -0.005 0.018
0.038 0.018 -0.015 0.279 -0.074 -0.005 0.040 -0.020
-0.013 -0.006 0.063 -0.074 0.405 0.018 -0.020 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 282.65846 1247.06765 -481.61420 -74.35361 -87.46052 -535.46750
Hartree 1033.47002 1604.59949 382.23843 -54.62958 -70.43637 -380.45834
E(xc) -203.98672 -202.83062 -204.24478 0.02033 -0.05675 -0.36028
Local -1910.33088 -3386.84753 -495.72451 128.65416 155.46603 903.69067
n-local 15.21281 15.27085 15.98498 -0.76583 1.03594 1.16565
augment 8.30712 5.56366 8.09371 0.16020 -0.05401 0.32677
Kinetic 764.69222 703.40641 763.62008 2.79178 -0.18894 10.14550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4439111 -6.2370256 -4.1132288 1.8774511 -1.6946116 -0.9575351
in kB -3.9155789 -9.9928210 -6.5901219 3.0080096 -2.7150683 -1.5341411
external PRESSURE = -6.8328406 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
-----------------------------------------------------------------------------------------------
-.543E+02 0.198E+03 0.812E+02 0.577E+02 -.218E+03 -.927E+02 -.330E+01 0.191E+02 0.117E+02 0.223E-03 -.245E-03 -.683E-04
-.925E+02 -.622E+02 0.436E+02 0.815E+02 0.603E+02 -.373E+02 0.110E+02 0.215E+01 -.611E+01 0.287E-03 -.286E-04 -.163E-03
0.724E+02 0.713E+02 -.171E+03 -.684E+02 -.754E+02 0.184E+03 -.404E+01 0.374E+01 -.125E+02 -.220E-04 -.253E-03 0.117E-03
0.145E+03 -.929E+02 0.109E+03 -.149E+03 0.659E+02 -.135E+03 0.425E+01 0.271E+02 0.263E+02 0.222E-04 -.354E-03 -.140E-03
0.101E+03 0.154E+03 -.173E+02 -.103E+03 -.156E+03 0.162E+02 0.209E+01 0.253E+01 0.129E+01 -.340E-04 -.272E-03 0.289E-04
-.174E+03 0.574E+02 0.541E+02 0.178E+03 -.588E+02 -.543E+02 -.350E+01 0.173E+01 0.397E+00 0.539E-04 0.315E-03 -.588E-04
0.788E+02 -.853E+02 -.161E+03 -.795E+02 0.872E+02 0.162E+03 0.889E+00 -.207E+01 -.158E+01 -.879E-05 0.138E-03 0.417E-04
-.514E+02 -.149E+03 0.510E+02 0.555E+02 0.153E+03 -.541E+02 -.395E+01 -.378E+01 0.294E+01 0.197E-04 -.276E-03 -.130E-04
0.802E+01 0.409E+02 -.303E+02 -.791E+01 -.429E+02 0.321E+02 0.258E-01 0.235E+01 -.194E+01 0.736E-05 -.623E-04 0.245E-04
0.416E+02 0.218E+02 0.293E+02 -.439E+02 -.221E+02 -.313E+02 0.228E+01 0.370E+00 0.211E+01 0.137E-04 -.293E-04 -.646E-05
-.297E+02 0.154E+02 0.441E+02 0.309E+02 -.160E+02 -.470E+02 -.118E+01 0.767E+00 0.286E+01 0.128E-04 -.340E-04 -.618E-05
-.449E+02 0.115E+02 -.263E+02 0.471E+02 -.118E+02 0.285E+02 -.218E+01 0.325E+00 -.223E+01 0.710E-06 -.316E-05 -.241E-04
0.443E+02 -.941E+01 -.293E+02 -.471E+02 0.956E+01 0.305E+02 0.294E+01 -.169E+00 -.111E+01 -.323E-04 -.987E-05 0.595E-04
-.191E+02 -.263E+02 -.440E+02 0.210E+02 0.276E+02 0.457E+02 -.219E+01 -.127E+01 -.173E+01 0.245E-04 0.495E-04 0.592E-04
0.380E+01 -.410E+02 -.342E+01 -.496E+01 0.421E+02 0.419E+01 0.143E+01 -.201E+01 -.907E+00 0.519E-04 0.485E-04 -.160E-04
-.328E+01 -.176E+02 0.467E+02 0.308E+01 0.180E+02 -.496E+02 0.388E+00 -.860E-01 0.304E+01 0.203E-04 0.270E-04 0.246E-04
-.378E+02 -.263E+02 -.104E+02 0.405E+02 0.274E+02 0.114E+02 -.256E+01 -.104E+01 -.132E+01 -.869E-04 -.626E-05 -.370E-04
0.115E+02 -.102E+03 0.129E+02 -.106E+02 0.110E+03 -.137E+02 -.875E+00 -.808E+01 0.752E+00 0.270E-04 -.569E-04 0.161E-04
-----------------------------------------------------------------------------------------------
-.154E+01 -.417E+02 -.219E+02 -.142E-13 -.284E-13 -.302E-13 0.152E+01 0.417E+02 0.219E+02 0.581E-03 -.105E-02 -.162E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73217 2.30773 4.82589 0.120998 -0.046545 0.111546
5.35655 4.89203 4.63133 -0.027356 0.272978 0.145695
3.08527 3.64801 6.53759 -0.064229 -0.356350 0.100263
2.63770 5.84340 5.18726 -0.257733 0.141476 0.359981
3.32961 2.26888 5.67093 -0.517350 -0.003943 0.231229
5.96109 3.36272 4.54416 -0.089419 0.342573 0.201923
2.65066 5.21760 6.73582 0.172270 -0.262618 -0.517986
5.35390 6.52900 4.34278 0.197631 0.200494 -0.108472
3.33040 1.10467 6.63173 0.132214 0.296181 -0.183324
2.23321 2.09045 4.67107 0.012296 0.037838 0.073855
6.51136 3.02291 3.20514 -0.028137 0.140174 -0.046778
7.00162 3.20575 5.60306 -0.024611 0.000480 -0.037783
1.26691 5.30072 7.29039 0.169970 -0.019361 0.161667
3.71177 5.86518 7.58599 -0.297773 -0.000448 -0.078338
4.38904 7.61838 4.90880 0.262756 -0.919839 -0.132101
5.18416 6.60313 2.85525 0.187350 0.271530 0.137614
6.62347 7.03429 4.95629 0.101704 -0.032781 -0.350317
2.74197 6.81032 5.12709 -0.050582 -0.061837 -0.068673
-----------------------------------------------------------------------------------
total drift: -0.014813 0.019799 -0.005915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8407259695 eV
energy without entropy= -89.8673888869 energy(sigma->0) = -89.84961361
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.971 0.006 4.215
2 1.230 2.973 0.004 4.207
3 1.231 2.981 0.004 4.216
4 1.249 2.939 0.011 4.199
5 0.669 0.948 0.305 1.921
6 0.670 0.950 0.304 1.924
7 0.673 0.949 0.291 1.913
8 0.678 0.937 0.197 1.812
9 0.149 0.001 0.000 0.150
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.145 0.001 0.000 0.146
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.14 15.66 1.12 25.92
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.715
User time (sec): 160.943
System time (sec): 0.772
Elapsed time (sec): 161.885
Maximum memory used (kb): 884564.
Average memory used (kb): N/A
Minor page faults: 141159
Major page faults: 0
Voluntary context switches: 4440