./iterations/neb0_image05_iter80_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 00:12:29
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 0.470 0.224 0.487- 5 1.64 6 1.66
2 0.529 0.480 0.419- 6 1.63 8 1.69
3 0.328 0.357 0.675- 7 1.63 5 1.66
4 0.346 0.596 0.546- 18 1.03 7 1.69 8 2.03
5 0.332 0.225 0.575- 9 1.49 10 1.49 1 1.64 3 1.66
6 0.589 0.331 0.444- 12 1.48 11 1.49 2 1.63 1 1.66
7 0.289 0.516 0.683- 13 1.49 14 1.49 3 1.63 4 1.69
8 0.504 0.646 0.428- 17 1.48 16 1.48 15 1.63 2 1.69 4 2.03
9 0.327 0.104 0.662- 5 1.49
10 0.215 0.233 0.483- 5 1.49
11 0.652 0.278 0.319- 6 1.49
12 0.686 0.336 0.556- 6 1.48
13 0.142 0.541 0.675- 7 1.49
14 0.354 0.573 0.805- 7 1.49
15 0.396 0.769 0.434- 8 1.63
16 0.534 0.675 0.286- 8 1.48
17 0.598 0.696 0.531- 8 1.48
18 0.320 0.692 0.521- 4 1.03
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)
0.470284950 0.224041100 0.487287070
0.528525090 0.479562940 0.419189770
0.327613020 0.357443000 0.674995330
0.346389940 0.596432220 0.546346210
0.332191150 0.224569530 0.575362050
0.589278510 0.330674120 0.443835130
0.288770940 0.515575840 0.683193010
0.503524340 0.646386140 0.428076220
0.326746260 0.103868240 0.662222750
0.215338640 0.232602310 0.483394930
0.652034140 0.278477730 0.319274710
0.686006680 0.336289440 0.556291440
0.141718170 0.540829940 0.675103890
0.353898530 0.573317660 0.804705840
0.395705360 0.769045860 0.434484040
0.533778570 0.675363730 0.285796290
0.598194320 0.695771960 0.530632010
0.320087490 0.692266190 0.520867290
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)
0.47028495 0.22404110 0.48728707
0.52852509 0.47956294 0.41918977
0.32761302 0.35744300 0.67499533
0.34638994 0.59643222 0.54634621
0.33219115 0.22456953 0.57536205
0.58927851 0.33067412 0.44383513
0.28877094 0.51557584 0.68319301
0.50352434 0.64638614 0.42807622
0.32674626 0.10386824 0.66222275
0.21533864 0.23260231 0.48339493
0.65203414 0.27847773 0.31927471
0.68600668 0.33628944 0.55629144
0.14171817 0.54082994 0.67510389
0.35389853 0.57331766 0.80470584
0.39570536 0.76904586 0.43448404
0.53377857 0.67536373 0.28579629
0.59819432 0.69577196 0.53063201
0.32008749 0.69226619 0.52086729
position of ions in cartesian coordinates (Angst):
4.70284950 2.24041100 4.87287070
5.28525090 4.79562940 4.19189770
3.27613020 3.57443000 6.74995330
3.46389940 5.96432220 5.46346210
3.32191150 2.24569530 5.75362050
5.89278510 3.30674120 4.43835130
2.88770940 5.15575840 6.83193010
5.03524340 6.46386140 4.28076220
3.26746260 1.03868240 6.62222750
2.15338640 2.32602310 4.83394930
6.52034140 2.78477730 3.19274710
6.86006680 3.36289440 5.56291440
1.41718170 5.40829940 6.75103890
3.53898530 5.73317660 8.04705840
3.95705360 7.69045860 4.34484040
5.33778570 6.75363730 2.85796290
5.98194320 6.95771960 5.30632010
3.20087490 6.92266190 5.20867290
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4066 (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) : 0.3729574E+03 (-0.1430330E+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 = 1139.17257562
-Hartree energ DENC = -2932.41834368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62768373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00469743
eigenvalues EBANDS = -267.15399834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.95743276 eV
energy without entropy = 372.95273533 energy(sigma->0) = 372.95586695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3695149E+03 (-0.3573932E+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 = 1139.17257562
-Hartree energ DENC = -2932.41834368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62768373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00511299
eigenvalues EBANDS = -636.66931821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44252844 eV
energy without entropy = 3.43741545 energy(sigma->0) = 3.44082411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9754462E+02 (-0.9719958E+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 = 1139.17257562
-Hartree energ DENC = -2932.41834368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62768373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178441
eigenvalues EBANDS = -734.22061077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.10209270 eV
energy without entropy = -94.11387710 energy(sigma->0) = -94.10602083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4519799E+01 (-0.4508314E+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 = 1139.17257562
-Hartree energ DENC = -2932.41834368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62768373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159867
eigenvalues EBANDS = -738.74022430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.62189196 eV
energy without entropy = -98.63349063 energy(sigma->0) = -98.62575819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9855203E-01 (-0.9851282E-01)
number of electron 49.9999985 magnetization
augmentation part 2.6591782 magnetization
Broyden mixing:
rms(total) = 0.21806E+01 rms(broyden)= 0.21797E+01
rms(prec ) = 0.26811E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -2932.41834368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62768373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159817
eigenvalues EBANDS = -738.83877583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.72044400 eV
energy without entropy = -98.73204217 energy(sigma->0) = -98.72431006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8257957E+01 (-0.2883458E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1092479 magnetization
Broyden mixing:
rms(total) = 0.11164E+01 rms(broyden)= 0.11160E+01
rms(prec ) = 0.12551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
1.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3031.37960104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10364643
PAW double counting = 3058.40399182 -2996.73081717
entropy T*S EENTRO = 0.01379676
eigenvalues EBANDS = -636.68123061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46248699 eV
energy without entropy = -90.47628375 energy(sigma->0) = -90.46708591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8495805E+00 (-0.1795723E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0242671 magnetization
Broyden mixing:
rms(total) = 0.46803E+00 rms(broyden)= 0.46796E+00
rms(prec ) = 0.57615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.1341 1.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3057.08981364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15651517
PAW double counting = 4593.06379973 -4531.49047527
entropy T*S EENTRO = 0.01282925
eigenvalues EBANDS = -612.07348859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61290653 eV
energy without entropy = -89.62573579 energy(sigma->0) = -89.61718295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3858658E+00 (-0.6150606E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0457781 magnetization
Broyden mixing:
rms(total) = 0.15487E+00 rms(broyden)= 0.15485E+00
rms(prec ) = 0.21853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.1537 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3072.09789438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38045855
PAW double counting = 5280.62720946 -5219.04819342
entropy T*S EENTRO = 0.01196435
eigenvalues EBANDS = -597.90831209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22704070 eV
energy without entropy = -89.23900505 energy(sigma->0) = -89.23102881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8362510E-01 (-0.1238034E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0492628 magnetization
Broyden mixing:
rms(total) = 0.43944E-01 rms(broyden)= 0.43922E-01
rms(prec ) = 0.91750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
2.3639 1.1373 1.1373 1.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3087.34928121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31551516
PAW double counting = 5540.23019214 -5478.69644920
entropy T*S EENTRO = 0.01202192
eigenvalues EBANDS = -583.46314122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14341560 eV
energy without entropy = -89.15543752 energy(sigma->0) = -89.14742290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1132072E-01 (-0.4799015E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0373926 magnetization
Broyden mixing:
rms(total) = 0.33346E-01 rms(broyden)= 0.33332E-01
rms(prec ) = 0.60364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
2.3494 2.3494 0.9033 1.1223 1.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3096.29668736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68876403
PAW double counting = 5589.91681570 -5528.40090824
entropy T*S EENTRO = 0.01224142
eigenvalues EBANDS = -574.86004725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13209488 eV
energy without entropy = -89.14433630 energy(sigma->0) = -89.13617535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1735122E-02 (-0.9825298E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0423912 magnetization
Broyden mixing:
rms(total) = 0.11873E-01 rms(broyden)= 0.11868E-01
rms(prec ) = 0.32962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.7103 2.2187 0.9739 1.1131 1.1435 1.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3098.29543423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64881160
PAW double counting = 5526.19761373 -5464.64245434
entropy T*S EENTRO = 0.01223790
eigenvalues EBANDS = -572.86233149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13383000 eV
energy without entropy = -89.14606790 energy(sigma->0) = -89.13790930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2136915E-02 (-0.3161048E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0431881 magnetization
Broyden mixing:
rms(total) = 0.11499E-01 rms(broyden)= 0.11498E-01
rms(prec ) = 0.23489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
2.7461 2.7461 0.9422 1.2758 1.2758 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3100.87946641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72423183
PAW double counting = 5528.69749459 -5467.13526771
entropy T*S EENTRO = 0.01224465
eigenvalues EBANDS = -570.36293068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13596692 eV
energy without entropy = -89.14821156 energy(sigma->0) = -89.14004846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 791
total energy-change (2. order) :-0.5333617E-02 (-0.1697598E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0426891 magnetization
Broyden mixing:
rms(total) = 0.66137E-02 rms(broyden)= 0.66123E-02
rms(prec ) = 0.12676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
3.8830 2.3460 2.3460 0.9250 1.0994 1.0994 1.0406 1.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3102.48189342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72599962
PAW double counting = 5517.86300400 -5456.29263759
entropy T*S EENTRO = 0.01228142
eigenvalues EBANDS = -568.77578139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14130053 eV
energy without entropy = -89.15358195 energy(sigma->0) = -89.14539434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2686740E-02 (-0.7627321E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0415584 magnetization
Broyden mixing:
rms(total) = 0.41412E-02 rms(broyden)= 0.41399E-02
rms(prec ) = 0.76940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8209
4.8556 2.5930 2.2993 0.9095 1.1585 1.1875 1.1875 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.67146802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76189085
PAW double counting = 5528.70144205 -5467.13292600
entropy T*S EENTRO = 0.01228696
eigenvalues EBANDS = -567.62293994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14398727 eV
energy without entropy = -89.15627424 energy(sigma->0) = -89.14808293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3312690E-02 (-0.7678820E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0414321 magnetization
Broyden mixing:
rms(total) = 0.34444E-02 rms(broyden)= 0.34422E-02
rms(prec ) = 0.51425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
5.6432 2.6656 2.1672 1.7039 1.0615 1.0615 1.1034 1.1034 0.9000 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.90690828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75220641
PAW double counting = 5524.50051669 -5462.93345758
entropy T*S EENTRO = 0.01228351
eigenvalues EBANDS = -567.37966752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14729996 eV
energy without entropy = -89.15958347 energy(sigma->0) = -89.15139446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7403691E-03 (-0.8557761E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0417047 magnetization
Broyden mixing:
rms(total) = 0.21127E-02 rms(broyden)= 0.21126E-02
rms(prec ) = 0.33859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
6.2335 2.8572 2.1533 2.1533 1.1116 1.1116 0.9225 1.0378 1.0378 1.1319
1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.87973025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74769529
PAW double counting = 5524.91751170 -5463.34972396
entropy T*S EENTRO = 0.01228595
eigenvalues EBANDS = -567.40380588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14804033 eV
energy without entropy = -89.16032628 energy(sigma->0) = -89.15213565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1007900E-02 (-0.2108430E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0419176 magnetization
Broyden mixing:
rms(total) = 0.14281E-02 rms(broyden)= 0.14262E-02
rms(prec ) = 0.21493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
6.6986 3.1236 2.4044 2.0511 1.5816 1.0605 1.0605 1.1369 1.1369 0.8958
0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.88038656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74433989
PAW double counting = 5526.11642544 -5464.54857304
entropy T*S EENTRO = 0.01228981
eigenvalues EBANDS = -567.40087059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14904823 eV
energy without entropy = -89.16133804 energy(sigma->0) = -89.15314483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4008447E-03 (-0.4589709E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0418773 magnetization
Broyden mixing:
rms(total) = 0.76460E-03 rms(broyden)= 0.76432E-03
rms(prec ) = 0.11110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.0954 3.6449 2.6047 2.1747 1.4507 1.0532 1.0532 1.0915 1.0915 1.1058
1.1058 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.87884652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74409909
PAW double counting = 5526.18498775 -5464.61738151
entropy T*S EENTRO = 0.01228361
eigenvalues EBANDS = -567.40231832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14944908 eV
energy without entropy = -89.16173269 energy(sigma->0) = -89.15354361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1471746E-03 (-0.2327075E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0419517 magnetization
Broyden mixing:
rms(total) = 0.56033E-03 rms(broyden)= 0.55990E-03
rms(prec ) = 0.75851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9686
7.2867 4.0965 2.5426 2.2816 1.0708 1.0708 1.4817 1.1810 1.1810 1.2936
1.2936 0.9350 0.9350 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.86331304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74307368
PAW double counting = 5526.14686576 -5464.57905349
entropy T*S EENTRO = 0.01228282
eigenvalues EBANDS = -567.41717879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14959625 eV
energy without entropy = -89.16187907 energy(sigma->0) = -89.15369052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.9309705E-04 (-0.1495759E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0418429 magnetization
Broyden mixing:
rms(total) = 0.36622E-03 rms(broyden)= 0.36596E-03
rms(prec ) = 0.49407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
7.4742 4.3277 2.7259 2.4918 1.9124 1.0321 1.0321 1.2817 1.0432 1.0432
1.1329 1.1329 0.8937 0.9552 0.9552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.86492365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74353638
PAW double counting = 5526.36648289 -5464.79887978
entropy T*S EENTRO = 0.01228512
eigenvalues EBANDS = -567.41591713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14968935 eV
energy without entropy = -89.16197447 energy(sigma->0) = -89.15378439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2512434E-04 (-0.3765160E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0418016 magnetization
Broyden mixing:
rms(total) = 0.30354E-03 rms(broyden)= 0.30348E-03
rms(prec ) = 0.38990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9849
7.7019 4.6513 2.7384 2.5487 2.0197 1.2257 1.2257 1.1113 1.1113 1.4231
1.1370 1.1370 0.9658 0.9658 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.86623469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74372705
PAW double counting = 5526.32095316 -5464.75336425
entropy T*S EENTRO = 0.01228458
eigenvalues EBANDS = -567.41480714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14971447 eV
energy without entropy = -89.16199905 energy(sigma->0) = -89.15380933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1131748E-04 (-0.3491513E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0417921 magnetization
Broyden mixing:
rms(total) = 0.18998E-03 rms(broyden)= 0.18982E-03
rms(prec ) = 0.24692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
7.8585 4.8215 2.8223 2.4675 1.9604 1.8946 1.0649 1.0649 1.1270 1.1270
1.1244 1.1244 1.0400 1.0400 0.9407 0.9407 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.86542075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74362968
PAW double counting = 5526.13563644 -5464.56799490
entropy T*S EENTRO = 0.01228367
eigenvalues EBANDS = -567.41558675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14972579 eV
energy without entropy = -89.16200946 energy(sigma->0) = -89.15382035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3562296E-05 (-0.1168533E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0417921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17257562
-Hartree energ DENC = -3103.86485356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74355604
PAW double counting = 5526.08255208 -5464.51489024
entropy T*S EENTRO = 0.01228440
eigenvalues EBANDS = -567.41610489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14972935 eV
energy without entropy = -89.16201376 energy(sigma->0) = -89.15382415
--------------------------------------------------------------------------------------------------------
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 -79.5564 2 -79.0481 3 -80.0385 4 -80.7294 5 -93.2408
6 -92.8181 7 -93.6560 8 -92.8588 9 -39.8166 10 -39.7113
11 -39.4199 12 -39.3501 13 -40.0947 14 -40.0839 15 -38.8379
16 -39.0436 17 -39.3947 18 -43.8760
E-fermi : -5.1495 XC(G=0): -2.5895 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0795 2.00000
2 -24.1830 2.00000
3 -23.6257 2.00000
4 -22.9358 2.00000
5 -14.5665 2.00000
6 -13.3968 2.00000
7 -13.1131 2.00000
8 -11.7495 2.00000
9 -10.6315 2.00000
10 -10.2492 2.00000
11 -9.6603 2.00000
12 -9.3001 2.00000
13 -9.2046 2.00000
14 -8.8252 2.00000
15 -8.4697 2.00000
16 -8.3417 2.00000
17 -8.1851 2.00000
18 -7.5432 2.00000
19 -7.3407 2.00000
20 -7.0186 2.00000
21 -6.6860 2.00000
22 -6.4206 2.00000
23 -6.1983 2.00000
24 -5.6558 2.00201
25 -5.3137 1.99046
26 -0.0921 -0.00000
27 0.1073 -0.00000
28 0.1697 -0.00000
29 0.6572 0.00000
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31 1.1152 0.00000
32 1.3423 0.00000
33 1.4625 0.00000
34 1.5672 0.00000
35 1.6611 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0801 2.00000
2 -24.1834 2.00000
3 -23.6262 2.00000
4 -22.9362 2.00000
5 -14.5667 2.00000
6 -13.3973 2.00000
7 -13.1133 2.00000
8 -11.7501 2.00000
9 -10.6312 2.00000
10 -10.2494 2.00000
11 -9.6612 2.00000
12 -9.3004 2.00000
13 -9.2063 2.00000
14 -8.8243 2.00000
15 -8.4706 2.00000
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17 -8.1857 2.00000
18 -7.5438 2.00000
19 -7.3416 2.00000
20 -7.0201 2.00000
21 -6.6867 2.00000
22 -6.4221 2.00000
23 -6.1993 2.00000
24 -5.6570 2.00196
25 -5.3148 1.99304
26 0.0706 -0.00000
27 0.1085 -0.00000
28 0.1912 0.00000
29 0.6245 0.00000
30 0.7148 0.00000
31 1.0355 0.00000
32 1.1481 0.00000
33 1.4127 0.00000
34 1.5628 0.00000
35 1.7118 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0800 2.00000
2 -24.1834 2.00000
3 -23.6262 2.00000
4 -22.9363 2.00000
5 -14.5658 2.00000
6 -13.3993 2.00000
7 -13.1139 2.00000
8 -11.7483 2.00000
9 -10.6288 2.00000
10 -10.2463 2.00000
11 -9.6623 2.00000
12 -9.3140 2.00000
13 -9.2060 2.00000
14 -8.8241 2.00000
15 -8.4698 2.00000
16 -8.3418 2.00000
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19 -7.3378 2.00000
20 -7.0177 2.00000
21 -6.6808 2.00000
22 -6.4200 2.00000
23 -6.1999 2.00000
24 -5.6663 2.00158
25 -5.3201 2.00480
26 -0.0794 -0.00000
27 0.1441 -0.00000
28 0.2593 0.00000
29 0.6456 0.00000
30 0.8486 0.00000
31 1.0927 0.00000
32 1.2439 0.00000
33 1.4416 0.00000
34 1.4616 0.00000
35 1.6909 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0801 2.00000
2 -24.1835 2.00000
3 -23.6261 2.00000
4 -22.9362 2.00000
5 -14.5668 2.00000
6 -13.3972 2.00000
7 -13.1133 2.00000
8 -11.7499 2.00000
9 -10.6316 2.00000
10 -10.2496 2.00000
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12 -9.3010 2.00000
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22 -6.4229 2.00000
23 -6.1988 2.00000
24 -5.6567 2.00197
25 -5.3141 1.99148
26 0.0292 -0.00000
27 0.0661 -0.00000
28 0.1926 0.00000
29 0.5891 0.00000
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31 1.1203 0.00000
32 1.2619 0.00000
33 1.3508 0.00000
34 1.5242 0.00000
35 1.7056 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0800 2.00000
2 -24.1835 2.00000
3 -23.6261 2.00000
4 -22.9363 2.00000
5 -14.5658 2.00000
6 -13.3993 2.00000
7 -13.1139 2.00000
8 -11.7484 2.00000
9 -10.6280 2.00000
10 -10.2460 2.00000
11 -9.6627 2.00000
12 -9.3140 2.00000
13 -9.2071 2.00000
14 -8.8228 2.00000
15 -8.4703 2.00000
16 -8.3416 2.00000
17 -8.1828 2.00000
18 -7.5399 2.00000
19 -7.3376 2.00000
20 -7.0185 2.00000
21 -6.6807 2.00000
22 -6.4207 2.00000
23 -6.2003 2.00000
24 -5.6667 2.00156
25 -5.3203 2.00521
26 0.0516 -0.00000
27 0.1475 -0.00000
28 0.3010 0.00000
29 0.6146 0.00000
30 0.8285 0.00000
31 1.0256 0.00000
32 1.1694 0.00000
33 1.3354 0.00000
34 1.4275 0.00000
35 1.5309 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0800 2.00000
2 -24.1834 2.00000
3 -23.6262 2.00000
4 -22.9362 2.00000
5 -14.5658 2.00000
6 -13.3992 2.00000
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14 -8.8241 2.00000
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16 -8.3406 2.00000
17 -8.1829 2.00000
18 -7.5404 2.00000
19 -7.3380 2.00000
20 -7.0161 2.00000
21 -6.6810 2.00000
22 -6.4217 2.00000
23 -6.1996 2.00000
24 -5.6664 2.00157
25 -5.3197 2.00396
26 -0.0229 -0.00000
27 0.0804 -0.00000
28 0.3415 0.00000
29 0.6624 0.00000
30 0.9061 0.00000
31 1.0647 0.00000
32 1.2646 0.00000
33 1.3204 0.00000
34 1.4629 0.00000
35 1.5133 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0800 2.00000
2 -24.1833 2.00000
3 -23.6262 2.00000
4 -22.9362 2.00000
5 -14.5667 2.00000
6 -13.3973 2.00000
7 -13.1133 2.00000
8 -11.7502 2.00000
9 -10.6308 2.00000
10 -10.2493 2.00000
11 -9.6612 2.00000
12 -9.3010 2.00000
13 -9.2068 2.00000
14 -8.8244 2.00000
15 -8.4705 2.00000
16 -8.3408 2.00000
17 -8.1861 2.00000
18 -7.5439 2.00000
19 -7.3418 2.00000
20 -7.0186 2.00000
21 -6.6872 2.00000
22 -6.4234 2.00000
23 -6.1987 2.00000
24 -5.6571 2.00195
25 -5.3146 1.99253
26 0.0225 -0.00000
27 0.1671 -0.00000
28 0.2651 0.00000
29 0.6129 0.00000
30 0.8216 0.00000
31 0.9419 0.00000
32 1.2147 0.00000
33 1.3648 0.00000
34 1.5834 0.00000
35 1.6212 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.0796 2.00000
2 -24.1830 2.00000
3 -23.6258 2.00000
4 -22.9358 2.00000
5 -14.5656 2.00000
6 -13.3990 2.00000
7 -13.1136 2.00000
8 -11.7481 2.00000
9 -10.6274 2.00000
10 -10.2456 2.00000
11 -9.6623 2.00000
12 -9.3141 2.00000
13 -9.2074 2.00000
14 -8.8224 2.00000
15 -8.4698 2.00000
16 -8.3400 2.00000
17 -8.1827 2.00000
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19 -7.3374 2.00000
20 -7.0166 2.00000
21 -6.6805 2.00000
22 -6.4217 2.00000
23 -6.1993 2.00000
24 -5.6662 2.00158
25 -5.3199 2.00436
26 0.0575 -0.00000
27 0.1047 -0.00000
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31 1.1266 0.00000
32 1.2147 0.00000
33 1.2821 0.00000
34 1.4560 0.00000
35 1.5694 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
13.657 -16.732 -0.048 -0.023 0.013 0.061 0.029 -0.016
-16.732 20.529 0.061 0.029 -0.016 -0.077 -0.037 0.021
-0.048 0.061 -10.234 0.014 -0.041 12.639 -0.019 0.055
-0.023 0.029 0.014 -10.227 0.061 -0.019 12.629 -0.081
0.013 -0.016 -0.041 0.061 -10.308 0.055 -0.081 12.738
0.061 -0.077 12.639 -0.019 0.055 -15.527 0.026 -0.074
0.029 -0.037 -0.019 12.629 -0.081 0.026 -15.515 0.109
-0.016 0.021 0.055 -0.081 12.738 -0.074 0.109 -15.660
total augmentation occupancy for first ion, spin component: 1
3.001 0.567 0.169 0.079 -0.044 0.069 0.032 -0.018
0.567 0.140 0.157 0.074 -0.042 0.032 0.015 -0.008
0.169 0.157 2.283 -0.031 0.079 0.294 -0.021 0.057
0.079 0.074 -0.031 2.284 -0.113 -0.021 0.287 -0.082
-0.044 -0.042 0.079 -0.113 2.434 0.057 -0.082 0.396
0.069 0.032 0.294 -0.021 0.057 0.043 -0.006 0.016
0.032 0.015 -0.021 0.287 -0.082 -0.006 0.042 -0.023
-0.018 -0.008 0.057 -0.082 0.396 0.016 -0.023 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 -0.36997 1354.51691 -214.97651 -85.78101 -120.08092 -702.50774
Hartree 762.05855 1727.31727 614.48723 -50.91742 -72.68232 -483.71844
E(xc) -204.24101 -203.22402 -204.50191 -0.03543 -0.29307 -0.68783
Local -1347.03911 -3626.00957 -994.61547 131.73714 185.92658 1169.35385
n-local 13.03285 15.11707 16.08072 -2.17258 0.80209 2.13886
augment 8.05708 5.91084 8.08866 0.67078 0.26946 0.41075
Kinetic 758.84410 714.09031 765.64740 7.75117 5.78563 13.87176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1244678 -4.7481460 -2.2568157 1.2526492 -0.2725535 -1.1387952
in kB -3.4037741 -7.6073719 -3.6158189 2.0069661 -0.4366790 -1.8245518
external PRESSURE = -4.8756549 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
-----------------------------------------------------------------------------------------------
-.512E+02 0.202E+03 0.705E+02 0.564E+02 -.222E+03 -.799E+02 -.533E+01 0.197E+02 0.943E+01 0.126E-03 -.465E-03 -.278E-03
-.940E+02 -.345E+02 0.136E+03 0.873E+02 0.362E+02 -.143E+03 0.667E+01 -.176E+01 0.721E+01 -.404E-04 0.217E-03 -.243E-03
0.613E+02 0.710E+02 -.190E+03 -.540E+02 -.789E+02 0.207E+03 -.734E+01 0.800E+01 -.174E+02 -.124E-03 -.150E-04 -.924E-04
0.936E+02 -.109E+03 0.113E+01 -.840E+02 0.942E+02 -.129E+02 -.999E+01 0.155E+02 0.119E+02 0.323E-03 -.180E-03 -.284E-03
0.116E+03 0.145E+03 -.150E+02 -.119E+03 -.147E+03 0.137E+02 0.232E+01 0.242E+01 0.117E+01 -.109E-03 -.283E-03 -.186E-03
-.173E+03 0.662E+02 0.507E+02 0.177E+03 -.658E+02 -.504E+02 -.373E+01 -.172E+00 -.323E+00 0.438E-04 0.253E-03 -.229E-03
0.104E+03 -.787E+02 -.143E+03 -.106E+03 0.798E+02 0.146E+03 0.225E+01 -.102E+01 -.280E+01 0.955E-04 0.474E-03 -.339E-03
-.564E+02 -.150E+03 0.677E+02 0.651E+02 0.156E+03 -.712E+02 -.877E+01 -.610E+01 0.351E+01 -.108E-03 -.230E-03 0.220E-04
0.111E+02 0.418E+02 -.280E+02 -.111E+02 -.444E+02 0.298E+02 0.114E+00 0.260E+01 -.186E+01 -.860E-05 -.551E-04 -.229E-04
0.462E+02 0.154E+02 0.272E+02 -.487E+02 -.152E+02 -.292E+02 0.247E+01 -.166E+00 0.197E+01 -.258E-04 -.230E-04 -.341E-04
-.320E+02 0.202E+02 0.410E+02 0.333E+02 -.213E+02 -.436E+02 -.134E+01 0.110E+01 0.265E+01 0.413E-04 -.502E-04 -.541E-04
-.472E+02 0.628E+01 -.283E+02 0.494E+02 -.617E+01 0.307E+02 -.204E+01 -.129E+00 -.240E+01 0.445E-04 -.104E-04 -.117E-04
0.517E+02 -.130E+02 -.124E+02 -.547E+02 0.134E+02 0.124E+02 0.311E+01 -.538E+00 0.205E+00 -.294E-04 0.549E-05 0.649E-05
-.825E+01 -.227E+02 -.486E+02 0.953E+01 0.238E+02 0.511E+02 -.140E+01 -.122E+01 -.259E+01 0.153E-04 0.454E-04 0.386E-04
0.113E+02 -.448E+02 0.183E+02 -.119E+02 0.465E+02 -.189E+02 0.101E+01 -.191E+01 0.284E+00 0.365E-04 0.142E-04 -.664E-05
-.133E+02 -.232E+02 0.458E+02 0.141E+02 0.239E+02 -.490E+02 -.587E+00 -.602E+00 0.298E+01 0.349E-04 0.279E-04 -.218E-04
-.389E+02 -.301E+02 -.219E+02 0.410E+02 0.313E+02 0.240E+02 -.200E+01 -.107E+01 -.219E+01 -.262E-04 0.272E-04 -.324E-04
0.425E+02 -.902E+02 0.158E+02 -.442E+02 0.955E+02 -.171E+02 0.169E+01 -.600E+01 0.167E+01 0.116E-03 -.338E-03 0.881E-04
-----------------------------------------------------------------------------------------------
0.229E+02 -.286E+02 -.134E+02 0.426E-13 0.171E-12 -.462E-13 -.229E+02 0.287E+02 0.135E+02 0.405E-03 -.587E-03 -.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70285 2.24041 4.87287 -0.113231 -0.005776 0.052501
5.28525 4.79563 4.19190 0.013911 0.007055 -0.125702
3.27613 3.57443 6.74995 -0.016673 0.098582 -0.055217
3.46390 5.96432 5.46346 -0.432001 0.373878 0.181367
3.32191 2.24570 5.75362 -0.011744 0.066236 -0.096416
5.89279 3.30674 4.43835 -0.041474 0.252226 -0.016238
2.88771 5.15576 6.83193 -0.122701 0.071735 0.142175
5.03524 6.46386 4.28076 -0.141813 -0.005616 -0.016185
3.26746 1.03868 6.62223 0.049272 0.057877 -0.037812
2.15339 2.32602 4.83395 -0.023047 -0.049715 -0.002076
6.52034 2.78478 3.19275 -0.060949 -0.013273 0.032200
6.86007 3.36289 5.56291 0.158579 -0.017563 0.062906
1.41718 5.40830 6.75104 0.071747 -0.126324 0.194861
3.53899 5.73318 8.04706 -0.119842 -0.096271 -0.122876
3.95705 7.69046 4.34484 0.411621 -0.162157 -0.319292
5.33779 6.75364 2.85796 0.245414 0.106814 -0.207794
5.98194 6.95772 5.30632 0.187981 0.102657 -0.013506
3.20087 6.92266 5.20867 -0.055051 -0.660364 0.347103
-----------------------------------------------------------------------------------
total drift: 0.004988 0.004191 0.021238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1497293519 eV
energy without entropy= -89.1620137552 energy(sigma->0) = -89.15382415
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.211
2 1.232 2.977 0.004 4.213
3 1.236 2.970 0.005 4.211
4 1.250 2.950 0.008 4.209
5 0.673 0.952 0.300 1.925
6 0.670 0.957 0.312 1.938
7 0.676 0.948 0.286 1.910
8 0.661 0.896 0.230 1.787
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.000 0.000 0.149
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.133 0.005 0.000 0.138
--------------------------------------------------
tot 9.13 15.63 1.15 25.91
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.656
User time (sec): 159.841
System time (sec): 0.816
Elapsed time (sec): 160.836
Maximum memory used (kb): 886764.
Average memory used (kb): N/A
Minor page faults: 177644
Major page faults: 0
Voluntary context switches: 2689