./iterations/neb0_image05_iter56_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:05:14
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 0.469 0.223 0.482- 5 1.64 6 1.66
2 0.526 0.475 0.411- 6 1.63 8 1.68
3 0.333 0.364 0.668- 7 1.63 5 1.65
4 0.349 0.602 0.557- 18 1.06 7 1.68 8 2.03
5 0.332 0.230 0.571- 9 1.49 10 1.51 1 1.64 3 1.65
6 0.590 0.329 0.442- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.287 0.519 0.689- 13 1.48 14 1.49 3 1.63 4 1.68
8 0.504 0.641 0.431- 16 1.47 17 1.48 15 1.63 2 1.68 4 2.03
9 0.330 0.114 0.665- 5 1.49
10 0.212 0.233 0.480- 5 1.51
11 0.655 0.268 0.323- 6 1.49
12 0.690 0.340 0.554- 6 1.50
13 0.139 0.535 0.688- 7 1.48
14 0.344 0.569 0.816- 7 1.49
15 0.394 0.761 0.422- 8 1.63
16 0.531 0.682 0.293- 8 1.47
17 0.597 0.694 0.533- 8 1.48
18 0.329 0.693 0.507- 4 1.06
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)
0.469090610 0.222527650 0.481714640
0.525955990 0.475495510 0.411081850
0.332607510 0.363842190 0.668111120
0.348580740 0.602410960 0.556771690
0.332300250 0.230096800 0.571203170
0.590497270 0.329316060 0.441988120
0.286849250 0.519191190 0.688668810
0.503669990 0.640810390 0.431130250
0.330154340 0.114335370 0.665282680
0.212251060 0.232756320 0.480014650
0.654568150 0.268068810 0.322702780
0.689502830 0.339530110 0.553558130
0.139263930 0.535305330 0.688012650
0.344224880 0.569051680 0.816382180
0.393519750 0.761000320 0.421957480
0.530546440 0.681723080 0.293046380
0.597457610 0.693833050 0.532690440
0.329045520 0.693223130 0.506740960
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)
0.46909061 0.22252765 0.48171464
0.52595599 0.47549551 0.41108185
0.33260751 0.36384219 0.66811112
0.34858074 0.60241096 0.55677169
0.33230025 0.23009680 0.57120317
0.59049727 0.32931606 0.44198812
0.28684925 0.51919119 0.68866881
0.50366999 0.64081039 0.43113025
0.33015434 0.11433537 0.66528268
0.21225106 0.23275632 0.48001465
0.65456815 0.26806881 0.32270278
0.68950283 0.33953011 0.55355813
0.13926393 0.53530533 0.68801265
0.34422488 0.56905168 0.81638218
0.39351975 0.76100032 0.42195748
0.53054644 0.68172308 0.29304638
0.59745761 0.69383305 0.53269044
0.32904552 0.69322313 0.50674096
position of ions in cartesian coordinates (Angst):
4.69090610 2.22527650 4.81714640
5.25955990 4.75495510 4.11081850
3.32607510 3.63842190 6.68111120
3.48580740 6.02410960 5.56771690
3.32300250 2.30096800 5.71203170
5.90497270 3.29316060 4.41988120
2.86849250 5.19191190 6.88668810
5.03669990 6.40810390 4.31130250
3.30154340 1.14335370 6.65282680
2.12251060 2.32756320 4.80014650
6.54568150 2.68068810 3.22702780
6.89502830 3.39530110 5.53558130
1.39263930 5.35305330 6.88012650
3.44224880 5.69051680 8.16382180
3.93519750 7.61000320 4.21957480
5.30546440 6.81723080 2.93046380
5.97457610 6.93833050 5.32690440
3.29045520 6.93223130 5.06740960
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4053 (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) : 0.3730859E+03 (-0.1430914E+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 = 1137.71579122
-Hartree energ DENC = -2930.43388265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67774236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01107146
eigenvalues EBANDS = -267.60966574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.08587465 eV
energy without entropy = 373.07480319 energy(sigma->0) = 373.08218416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3689724E+03 (-0.3569403E+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 = 1137.71579122
-Hartree energ DENC = -2930.43388265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67774236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00461992
eigenvalues EBANDS = -636.57560054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.11348831 eV
energy without entropy = 4.10886838 energy(sigma->0) = 4.11194833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9784640E+02 (-0.9749769E+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 = 1137.71579122
-Hartree energ DENC = -2930.43388265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67774236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01179682
eigenvalues EBANDS = -734.42918138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.73291564 eV
energy without entropy = -93.74471246 energy(sigma->0) = -93.73684791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4725863E+01 (-0.4711974E+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 = 1137.71579122
-Hartree energ DENC = -2930.43388265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67774236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159902
eigenvalues EBANDS = -739.15484610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.45877816 eV
energy without entropy = -98.47037718 energy(sigma->0) = -98.46264450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1013623E+00 (-0.1013233E+00)
number of electron 50.0000007 magnetization
augmentation part 2.6614213 magnetization
Broyden mixing:
rms(total) = 0.21849E+01 rms(broyden)= 0.21840E+01
rms(prec ) = 0.26826E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -2930.43388265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67774236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159875
eigenvalues EBANDS = -739.25620814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.56014047 eV
energy without entropy = -98.57173922 energy(sigma->0) = -98.56400672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8231343E+01 (-0.2876795E+01)
number of electron 50.0000008 magnetization
augmentation part 2.1104292 magnetization
Broyden mixing:
rms(total) = 0.11246E+01 rms(broyden)= 0.11242E+01
rms(prec ) = 0.12610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3029.44593376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16439663
PAW double counting = 3068.45945559 -3006.78882918
entropy T*S EENTRO = 0.01174004
eigenvalues EBANDS = -637.08056900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32879727 eV
energy without entropy = -90.34053731 energy(sigma->0) = -90.33271062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8444977E+00 (-0.1753692E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0247122 magnetization
Broyden mixing:
rms(total) = 0.46603E+00 rms(broyden)= 0.46597E+00
rms(prec ) = 0.57303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1281 1.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3055.09691874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21082370
PAW double counting = 4625.46116002 -4563.89517021
entropy T*S EENTRO = 0.01163019
eigenvalues EBANDS = -612.52676697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48429959 eV
energy without entropy = -89.49592978 energy(sigma->0) = -89.48817632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3780031E+00 (-0.6016835E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0466735 magnetization
Broyden mixing:
rms(total) = 0.15664E+00 rms(broyden)= 0.15662E+00
rms(prec ) = 0.21980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
2.1666 1.0977 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3070.19478460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42845769
PAW double counting = 5309.04298338 -5247.47378323
entropy T*S EENTRO = 0.01161615
eigenvalues EBANDS = -598.27172826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10629646 eV
energy without entropy = -89.11791260 energy(sigma->0) = -89.11016851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8533235E-01 (-0.1261270E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0486132 magnetization
Broyden mixing:
rms(total) = 0.43305E-01 rms(broyden)= 0.43283E-01
rms(prec ) = 0.89999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
2.3478 1.1076 1.1076 1.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3085.83589834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38594847
PAW double counting = 5584.62975207 -5523.11024785
entropy T*S EENTRO = 0.01161771
eigenvalues EBANDS = -583.45307859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02096411 eV
energy without entropy = -89.03258182 energy(sigma->0) = -89.02483668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1083996E-01 (-0.3993283E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0381546 magnetization
Broyden mixing:
rms(total) = 0.31064E-01 rms(broyden)= 0.31051E-01
rms(prec ) = 0.58163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
2.3881 2.3881 0.9224 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3094.43193496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73593813
PAW double counting = 5623.36190483 -5561.85540974
entropy T*S EENTRO = 0.01161898
eigenvalues EBANDS = -575.18318381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01012415 eV
energy without entropy = -89.02174313 energy(sigma->0) = -89.01399714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2346439E-02 (-0.8954601E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0427036 magnetization
Broyden mixing:
rms(total) = 0.12275E-01 rms(broyden)= 0.12271E-01
rms(prec ) = 0.31932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
2.7039 2.1776 0.9746 1.1953 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3096.95746031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71784254
PAW double counting = 5558.42683583 -5496.88070067
entropy T*S EENTRO = 0.01161905
eigenvalues EBANDS = -572.68154944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01247059 eV
energy without entropy = -89.02408964 energy(sigma->0) = -89.01634361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2435930E-02 (-0.2506345E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0425343 magnetization
Broyden mixing:
rms(total) = 0.98608E-02 rms(broyden)= 0.98595E-02
rms(prec ) = 0.21907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6281
2.9531 2.6225 1.4131 0.9476 1.2245 1.1180 1.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3099.52366215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79868013
PAW double counting = 5564.47647122 -5502.92588415
entropy T*S EENTRO = 0.01161893
eigenvalues EBANDS = -570.20307293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01490652 eV
energy without entropy = -89.02652545 energy(sigma->0) = -89.01877950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.5057704E-02 (-0.1331570E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0433000 magnetization
Broyden mixing:
rms(total) = 0.68567E-02 rms(broyden)= 0.68554E-02
rms(prec ) = 0.12553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
3.7988 2.3749 2.3749 0.9301 1.1089 1.1089 1.1043 1.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3101.02074065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79305485
PAW double counting = 5549.35574176 -5487.79511119
entropy T*S EENTRO = 0.01161854
eigenvalues EBANDS = -568.71546994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01996422 eV
energy without entropy = -89.03158276 energy(sigma->0) = -89.02383707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2946830E-02 (-0.9100381E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0415460 magnetization
Broyden mixing:
rms(total) = 0.34003E-02 rms(broyden)= 0.33978E-02
rms(prec ) = 0.69026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8434
4.9867 2.6028 2.2746 0.9082 1.1691 1.1641 1.1641 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.21173475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82881416
PAW double counting = 5561.94890370 -5500.39240451
entropy T*S EENTRO = 0.01161881
eigenvalues EBANDS = -567.55905088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02291105 eV
energy without entropy = -89.03452986 energy(sigma->0) = -89.02678399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2779575E-02 (-0.4406025E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0415334 magnetization
Broyden mixing:
rms(total) = 0.24548E-02 rms(broyden)= 0.24533E-02
rms(prec ) = 0.41510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
5.7033 2.6812 2.2462 1.7104 1.1148 1.1148 1.1077 1.1077 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.36407512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81740021
PAW double counting = 5559.10828645 -5497.55173543
entropy T*S EENTRO = 0.01161904
eigenvalues EBANDS = -567.39812818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02569063 eV
energy without entropy = -89.03730966 energy(sigma->0) = -89.02956364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1106304E-02 (-0.8311565E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0417879 magnetization
Broyden mixing:
rms(total) = 0.12744E-02 rms(broyden)= 0.12743E-02
rms(prec ) = 0.24201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
6.2883 2.9617 2.2862 2.1804 1.1882 1.1882 1.2842 1.1529 1.1529 0.9322
0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.36184671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81250167
PAW double counting = 5559.61431025 -5498.05726709
entropy T*S EENTRO = 0.01161893
eigenvalues EBANDS = -567.39705640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02679693 eV
energy without entropy = -89.03841586 energy(sigma->0) = -89.03066991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.9064281E-03 (-0.1559263E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0420521 magnetization
Broyden mixing:
rms(total) = 0.15504E-02 rms(broyden)= 0.15493E-02
rms(prec ) = 0.21362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
6.5671 3.1261 2.5899 1.8201 1.8201 1.1095 1.1095 1.1457 1.1457 0.9147
0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.33797691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80871500
PAW double counting = 5559.89971433 -5498.34231088
entropy T*S EENTRO = 0.01161881
eigenvalues EBANDS = -567.41840613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02770336 eV
energy without entropy = -89.03932217 energy(sigma->0) = -89.03157630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2219286E-03 (-0.5526852E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0418755 magnetization
Broyden mixing:
rms(total) = 0.92842E-03 rms(broyden)= 0.92761E-03
rms(prec ) = 0.12682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9267
7.0563 3.5890 2.5355 2.1694 1.4174 1.1048 1.1048 1.1163 1.1163 0.9120
0.9304 0.9974 0.9974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.35664142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81023063
PAW double counting = 5559.95339763 -5498.39641759
entropy T*S EENTRO = 0.01161892
eigenvalues EBANDS = -567.40105588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02792529 eV
energy without entropy = -89.03954420 energy(sigma->0) = -89.03179826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6585594E-04 (-0.1505289E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0419357 magnetization
Broyden mixing:
rms(total) = 0.65658E-03 rms(broyden)= 0.65637E-03
rms(prec ) = 0.90104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9496
7.2912 3.9093 2.5497 2.2515 1.6801 1.2350 1.2350 1.1545 1.1545 0.9128
0.9902 0.9902 0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.33689157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80869783
PAW double counting = 5559.50851897 -5497.95136762
entropy T*S EENTRO = 0.01161892
eigenvalues EBANDS = -567.41951008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02799114 eV
energy without entropy = -89.03961006 energy(sigma->0) = -89.03186412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.9917660E-04 (-0.2515056E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0418735 magnetization
Broyden mixing:
rms(total) = 0.52226E-03 rms(broyden)= 0.52163E-03
rms(prec ) = 0.69336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
7.4305 4.2329 2.6743 2.6743 1.9120 1.1480 1.1480 1.2307 1.1515 1.1515
0.9324 0.9324 0.9306 0.9306 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.33661337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80904002
PAW double counting = 5559.60149762 -5498.04452540
entropy T*S EENTRO = 0.01161892
eigenvalues EBANDS = -567.42005051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02809032 eV
energy without entropy = -89.03970924 energy(sigma->0) = -89.03196329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3453128E-04 (-0.4597287E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0418411 magnetization
Broyden mixing:
rms(total) = 0.31129E-03 rms(broyden)= 0.31123E-03
rms(prec ) = 0.39797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9653
7.7395 4.5571 2.7619 2.5828 1.9381 1.5193 1.2089 1.2089 0.9670 0.9670
1.1484 1.1484 0.9560 0.9560 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.33195257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80895902
PAW double counting = 5559.45911907 -5497.90212636
entropy T*S EENTRO = 0.01161890
eigenvalues EBANDS = -567.42468532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02812485 eV
energy without entropy = -89.03974375 energy(sigma->0) = -89.03199782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1057272E-04 (-0.5424339E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0418568 magnetization
Broyden mixing:
rms(total) = 0.24191E-03 rms(broyden)= 0.24166E-03
rms(prec ) = 0.30899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
7.8333 4.7107 2.7435 2.4711 2.1237 1.5292 0.9328 0.9328 1.0875 1.0875
1.1443 1.1443 1.1306 1.1306 0.9655 0.9172 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.33122643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80887884
PAW double counting = 5559.48940536 -5497.93235193
entropy T*S EENTRO = 0.01161889
eigenvalues EBANDS = -567.42540257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02813542 eV
energy without entropy = -89.03975431 energy(sigma->0) = -89.03200839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3172112E-05 (-0.7931068E-07)
number of electron 50.0000007 magnetization
augmentation part 2.0418568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.71579122
-Hartree energ DENC = -3102.33233055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80892978
PAW double counting = 5559.45447518 -5497.89742735
entropy T*S EENTRO = 0.01161890
eigenvalues EBANDS = -567.42434697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02813860 eV
energy without entropy = -89.03975750 energy(sigma->0) = -89.03201156
--------------------------------------------------------------------------------------------------------
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 -79.5233 2 -79.3420 3 -79.9024 4 -80.4969 5 -93.1519
6 -92.9453 7 -93.5291 8 -93.0318 9 -39.6009 10 -39.6489
11 -39.4705 12 -39.4854 13 -40.0672 14 -40.0186 15 -39.1832
16 -39.0317 17 -39.6344 18 -43.3800
E-fermi : -5.1146 XC(G=0): -2.5870 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8118 2.00000
2 -24.0599 2.00000
3 -23.6485 2.00000
4 -23.1307 2.00000
5 -14.7658 2.00000
6 -13.3988 2.00000
7 -13.1670 2.00000
8 -11.5851 2.00000
9 -10.6084 2.00000
10 -10.2311 2.00000
11 -9.5425 2.00000
12 -9.3096 2.00000
13 -9.2354 2.00000
14 -8.9135 2.00000
15 -8.3903 2.00000
16 -8.2761 2.00000
17 -8.1449 2.00000
18 -7.4579 2.00000
19 -7.3074 2.00000
20 -7.0084 2.00000
21 -6.8924 2.00000
22 -6.4518 2.00000
23 -6.2414 2.00000
24 -5.8420 2.00000
25 -5.2783 1.98936
26 -0.0710 -0.00000
27 0.0772 -0.00000
28 0.2662 0.00000
29 0.6664 0.00000
30 0.9047 0.00000
31 1.0448 0.00000
32 1.3172 0.00000
33 1.5660 0.00000
34 1.6182 0.00000
35 1.6564 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8123 2.00000
2 -24.0603 2.00000
3 -23.6490 2.00000
4 -23.1311 2.00000
5 -14.7661 2.00000
6 -13.3993 2.00000
7 -13.1672 2.00000
8 -11.5857 2.00000
9 -10.6074 2.00000
10 -10.2321 2.00000
11 -9.5430 2.00000
12 -9.3099 2.00000
13 -9.2366 2.00000
14 -8.9129 2.00000
15 -8.3906 2.00000
16 -8.2767 2.00000
17 -8.1461 2.00000
18 -7.4586 2.00000
19 -7.3085 2.00000
20 -7.0097 2.00000
21 -6.8940 2.00000
22 -6.4533 2.00000
23 -6.2401 2.00000
24 -5.8448 2.00000
25 -5.2794 1.99181
26 -0.0154 -0.00000
27 0.2345 0.00000
28 0.2901 0.00000
29 0.6021 0.00000
30 0.7355 0.00000
31 1.0128 0.00000
32 1.1526 0.00000
33 1.4895 0.00000
34 1.5277 0.00000
35 1.7122 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8123 2.00000
2 -24.0604 2.00000
3 -23.6490 2.00000
4 -23.1312 2.00000
5 -14.7654 2.00000
6 -13.4007 2.00000
7 -13.1676 2.00000
8 -11.5842 2.00000
9 -10.6046 2.00000
10 -10.2313 2.00000
11 -9.5444 2.00000
12 -9.3228 2.00000
13 -9.2342 2.00000
14 -8.9120 2.00000
15 -8.3909 2.00000
16 -8.2776 2.00000
17 -8.1424 2.00000
18 -7.4582 2.00000
19 -7.3039 2.00000
20 -7.0072 2.00000
21 -6.8862 2.00000
22 -6.4513 2.00000
23 -6.2401 2.00000
24 -5.8501 2.00000
25 -5.2879 2.01026
26 -0.0451 -0.00000
27 0.1152 -0.00000
28 0.3075 0.00000
29 0.6773 0.00000
30 0.8926 0.00000
31 1.0700 0.00000
32 1.2358 0.00000
33 1.4160 0.00000
34 1.5630 0.00000
35 1.6364 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8123 2.00000
2 -24.0604 2.00000
3 -23.6490 2.00000
4 -23.1311 2.00000
5 -14.7662 2.00000
6 -13.3992 2.00000
7 -13.1672 2.00000
8 -11.5856 2.00000
9 -10.6082 2.00000
10 -10.2317 2.00000
11 -9.5430 2.00000
12 -9.3102 2.00000
13 -9.2369 2.00000
14 -8.9138 2.00000
15 -8.3896 2.00000
16 -8.2771 2.00000
17 -8.1456 2.00000
18 -7.4588 2.00000
19 -7.3088 2.00000
20 -7.0075 2.00000
21 -6.8934 2.00000
22 -6.4541 2.00000
23 -6.2421 2.00000
24 -5.8428 2.00000
25 -5.2784 1.98962
26 -0.0388 -0.00000
27 0.1562 -0.00000
28 0.2851 0.00000
29 0.5851 0.00000
30 0.8085 0.00000
31 1.0762 0.00000
32 1.2831 0.00000
33 1.4349 0.00000
34 1.5809 0.00000
35 1.6992 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8122 2.00000
2 -24.0604 2.00000
3 -23.6489 2.00000
4 -23.1311 2.00000
5 -14.7654 2.00000
6 -13.4008 2.00000
7 -13.1676 2.00000
8 -11.5842 2.00000
9 -10.6033 2.00000
10 -10.2317 2.00000
11 -9.5444 2.00000
12 -9.3228 2.00000
13 -9.2350 2.00000
14 -8.9108 2.00000
15 -8.3909 2.00000
16 -8.2777 2.00000
17 -8.1431 2.00000
18 -7.4578 2.00000
19 -7.3038 2.00000
20 -7.0078 2.00000
21 -6.8869 2.00000
22 -6.4520 2.00000
23 -6.2382 2.00000
24 -5.8524 2.00000
25 -5.2880 2.01044
26 0.0286 -0.00000
27 0.1973 -0.00000
28 0.3758 0.00000
29 0.6387 0.00000
30 0.7939 0.00000
31 1.0368 0.00000
32 1.1967 0.00000
33 1.3737 0.00000
34 1.4314 0.00000
35 1.5218 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8122 2.00000
2 -24.0604 2.00000
3 -23.6490 2.00000
4 -23.1311 2.00000
5 -14.7655 2.00000
6 -13.4007 2.00000
7 -13.1675 2.00000
8 -11.5842 2.00000
9 -10.6041 2.00000
10 -10.2313 2.00000
11 -9.5443 2.00000
12 -9.3229 2.00000
13 -9.2353 2.00000
14 -8.9120 2.00000
15 -8.3898 2.00000
16 -8.2780 2.00000
17 -8.1425 2.00000
18 -7.4582 2.00000
19 -7.3042 2.00000
20 -7.0055 2.00000
21 -6.8863 2.00000
22 -6.4529 2.00000
23 -6.2402 2.00000
24 -5.8501 2.00000
25 -5.2872 2.00900
26 -0.0382 -0.00000
27 0.1089 -0.00000
28 0.4289 0.00000
29 0.6964 0.00000
30 0.9124 0.00000
31 1.0530 0.00000
32 1.1916 0.00000
33 1.3294 0.00000
34 1.4424 0.00000
35 1.6154 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8123 2.00000
2 -24.0603 2.00000
3 -23.6490 2.00000
4 -23.1311 2.00000
5 -14.7661 2.00000
6 -13.3993 2.00000
7 -13.1672 2.00000
8 -11.5859 2.00000
9 -10.6070 2.00000
10 -10.2320 2.00000
11 -9.5431 2.00000
12 -9.3101 2.00000
13 -9.2376 2.00000
14 -8.9127 2.00000
15 -8.3894 2.00000
16 -8.2772 2.00000
17 -8.1462 2.00000
18 -7.4585 2.00000
19 -7.3089 2.00000
20 -7.0082 2.00000
21 -6.8940 2.00000
22 -6.4548 2.00000
23 -6.2400 2.00000
24 -5.8448 2.00000
25 -5.2788 1.99059
26 -0.0500 -0.00000
27 0.2980 0.00000
28 0.3784 0.00000
29 0.6343 0.00000
30 0.7714 0.00000
31 0.9347 0.00000
32 1.2354 0.00000
33 1.3537 0.00000
34 1.5448 0.00000
35 1.6303 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8119 2.00000
2 -24.0600 2.00000
3 -23.6487 2.00000
4 -23.1307 2.00000
5 -14.7653 2.00000
6 -13.4005 2.00000
7 -13.1673 2.00000
8 -11.5840 2.00000
9 -10.6027 2.00000
10 -10.2313 2.00000
11 -9.5441 2.00000
12 -9.3226 2.00000
13 -9.2358 2.00000
14 -8.9104 2.00000
15 -8.3894 2.00000
16 -8.2775 2.00000
17 -8.1428 2.00000
18 -7.4573 2.00000
19 -7.3037 2.00000
20 -7.0060 2.00000
21 -6.8863 2.00000
22 -6.4529 2.00000
23 -6.2375 2.00000
24 -5.8517 2.00000
25 -5.2872 2.00890
26 -0.0204 -0.00000
27 0.2201 0.00000
28 0.4751 0.00000
29 0.6606 0.00000
30 0.9024 0.00000
31 1.1339 0.00000
32 1.2006 0.00000
33 1.2783 0.00000
34 1.4014 0.00000
35 1.6245 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
13.650 -16.723 -0.051 -0.026 0.012 0.064 0.033 -0.015
-16.723 20.518 0.065 0.034 -0.015 -0.082 -0.042 0.019
-0.051 0.065 -10.228 0.010 -0.038 12.630 -0.013 0.051
-0.026 0.034 0.010 -10.220 0.058 -0.013 12.620 -0.078
0.012 -0.015 -0.038 0.058 -10.304 0.051 -0.078 12.732
0.064 -0.082 12.630 -0.013 0.051 -15.516 0.018 -0.069
0.033 -0.042 -0.013 12.620 -0.078 0.018 -15.502 0.104
-0.015 0.019 0.051 -0.078 12.732 -0.069 0.104 -15.653
total augmentation occupancy for first ion, spin component: 1
2.992 0.562 0.177 0.090 -0.044 0.072 0.036 -0.018
0.562 0.140 0.168 0.085 -0.038 0.034 0.017 -0.008
0.177 0.168 2.277 -0.025 0.070 0.292 -0.015 0.053
0.090 0.085 -0.025 2.283 -0.114 -0.015 0.284 -0.080
-0.044 -0.038 0.070 -0.114 2.424 0.053 -0.080 0.396
0.072 0.034 0.292 -0.015 0.053 0.042 -0.005 0.015
0.036 0.017 -0.015 0.284 -0.080 -0.005 0.041 -0.022
-0.018 -0.008 0.053 -0.080 0.396 0.015 -0.022 0.072
------------------------ 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 -20.77862 1326.62881 -168.13654 -86.86338 -92.26137 -705.36001
Hartree 736.68279 1719.08531 646.56338 -51.29754 -55.88684 -486.72006
E(xc) -204.29908 -203.38158 -204.48390 -0.02446 -0.34310 -0.67440
Local -1299.83178 -3594.19655 -1071.15765 133.60293 140.90877 1176.06406
n-local 13.54314 14.72446 16.50563 -2.13975 1.56699 1.73753
augment 7.91325 6.31178 7.86346 0.57129 0.19182 0.40944
Kinetic 756.77044 719.55302 763.10183 6.85885 5.39864 12.91545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4668220 -3.7417070 -2.2107251 0.7079506 -0.4250914 -1.6279750
in kB -3.9522863 -5.9948781 -3.5419736 1.1342624 -0.6810719 -2.6083046
external PRESSURE = -4.4963793 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.206E+03 0.737E+02 0.520E+02 -.227E+03 -.844E+02 -.467E+01 0.211E+02 0.108E+02 0.779E-04 -.311E-03 -.174E-03
-.824E+02 -.346E+02 0.149E+03 0.743E+02 0.352E+02 -.160E+03 0.795E+01 -.255E+00 0.111E+02 -.913E-04 0.235E-03 -.231E-03
0.540E+02 0.704E+02 -.182E+03 -.445E+02 -.769E+02 0.196E+03 -.968E+01 0.659E+01 -.146E+02 -.162E-03 0.116E-03 -.169E-03
0.840E+02 -.125E+03 -.195E+02 -.756E+02 0.115E+03 0.137E+02 -.861E+01 0.942E+01 0.577E+01 0.301E-03 -.672E-04 -.172E-03
0.122E+03 0.142E+03 -.134E+02 -.124E+03 -.145E+03 0.133E+02 0.139E+01 0.240E+01 0.148E+00 -.381E-03 -.225E-03 0.796E-05
-.177E+03 0.640E+02 0.431E+02 0.180E+03 -.645E+02 -.433E+02 -.360E+01 0.161E+00 0.257E+00 0.229E-03 0.462E-03 -.290E-03
0.109E+03 -.769E+02 -.148E+03 -.111E+03 0.771E+02 0.151E+03 0.246E+01 -.333E+00 -.318E+01 0.117E-03 0.486E-03 -.398E-03
-.598E+02 -.145E+03 0.588E+02 0.689E+02 0.151E+03 -.637E+02 -.915E+01 -.628E+01 0.467E+01 -.159E-03 -.224E-03 -.333E-05
0.105E+02 0.416E+02 -.302E+02 -.105E+02 -.441E+02 0.321E+02 0.212E-01 0.244E+01 -.202E+01 -.387E-04 -.759E-04 -.131E-04
0.460E+02 0.157E+02 0.261E+02 -.482E+02 -.157E+02 -.277E+02 0.243E+01 -.344E-01 0.187E+01 -.544E-04 -.268E-04 -.215E-04
-.329E+02 0.220E+02 0.395E+02 0.342E+02 -.232E+02 -.421E+02 -.136E+01 0.136E+01 0.255E+01 0.734E-04 -.538E-04 -.708E-04
-.468E+02 0.532E+01 -.276E+02 0.488E+02 -.510E+01 0.299E+02 -.207E+01 -.204E+00 -.231E+01 0.693E-04 0.216E-05 -.342E-05
0.513E+02 -.111E+02 -.141E+02 -.545E+02 0.114E+02 0.140E+02 0.319E+01 -.336E+00 -.617E-02 -.334E-04 0.900E-05 0.874E-06
-.594E+01 -.205E+02 -.493E+02 0.725E+01 0.216E+02 0.520E+02 -.123E+01 -.106E+01 -.279E+01 0.152E-04 0.587E-04 0.255E-04
0.120E+02 -.443E+02 0.234E+02 -.129E+02 0.462E+02 -.241E+02 0.842E+00 -.200E+01 0.781E+00 0.451E-04 0.191E-04 -.281E-05
-.132E+02 -.256E+02 0.452E+02 0.143E+02 0.265E+02 -.488E+02 -.480E+00 -.954E+00 0.301E+01 0.367E-04 0.517E-04 -.204E-04
-.392E+02 -.301E+02 -.217E+02 0.413E+02 0.313E+02 0.238E+02 -.201E+01 -.117E+01 -.217E+01 -.359E-04 0.332E-04 -.286E-04
0.385E+02 -.810E+02 0.300E+02 -.400E+02 0.853E+02 -.317E+02 0.131E+01 -.450E+01 0.232E+01 0.887E-04 -.315E-03 0.193E-03
-----------------------------------------------------------------------------------------------
0.233E+02 -.263E+02 -.162E+02 -.284E-13 -.156E-12 -.853E-13 -.233E+02 0.263E+02 0.162E+02 0.969E-04 0.173E-03 -.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69091 2.22528 4.81715 0.214657 0.252865 0.033501
5.25956 4.75496 4.11082 -0.056205 0.307109 0.072046
3.32608 3.63842 6.68111 -0.110860 0.117423 0.090996
3.48581 6.02411 5.56772 -0.205826 0.129328 0.019353
3.32300 2.30097 5.71203 -0.227344 -0.244160 0.096399
5.90497 3.29316 4.41988 -0.174297 -0.314157 0.050541
2.86849 5.19191 6.88669 0.013672 -0.145613 -0.036834
5.03670 6.40810 4.31130 -0.008336 0.049224 -0.265369
3.30154 1.14335 6.65283 -0.044671 0.002412 -0.154010
2.12251 2.32756 4.80015 0.229421 0.016144 0.187087
6.54568 2.68069 3.22703 0.002866 0.157850 -0.081037
6.89503 3.39530 5.53558 -0.088914 0.014676 0.014943
1.39264 5.35305 6.88013 -0.063587 0.005866 -0.062378
3.44225 5.69052 8.16382 0.081521 0.008336 -0.081506
3.93520 7.61000 4.21957 -0.022165 -0.140955 0.148613
5.30546 6.81723 2.93046 0.593182 -0.046246 -0.594256
5.97458 6.93833 5.32690 0.092990 0.028247 0.008458
3.29046 6.93223 5.06741 -0.226103 -0.198352 0.553454
-----------------------------------------------------------------------------------
total drift: -0.003012 -0.009345 0.000457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0281385962 eV
energy without entropy= -89.0397574968 energy(sigma->0) = -89.03201156
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.961 0.006 4.207
2 1.234 2.973 0.004 4.211
3 1.235 2.976 0.005 4.216
4 1.246 2.952 0.007 4.205
5 0.672 0.952 0.303 1.927
6 0.670 0.953 0.305 1.928
7 0.675 0.954 0.291 1.921
8 0.661 0.905 0.238 1.803
9 0.152 0.001 0.000 0.152
10 0.150 0.001 0.000 0.150
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.156 0.001 0.000 0.157
17 0.152 0.001 0.000 0.152
18 0.125 0.005 0.000 0.131
--------------------------------------------------
tot 9.13 15.64 1.16 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): 162.098
User time (sec): 161.182
System time (sec): 0.916
Elapsed time (sec): 162.259
Maximum memory used (kb): 893104.
Average memory used (kb): N/A
Minor page faults: 168628
Major page faults: 0
Voluntary context switches: 3219