iterations/neb0_image04_iter109_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 01:33:46
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 0.467 0.235 0.490- 5 1.64 6 1.64
2 0.519 0.486 0.404- 6 1.63 8 1.66
3 0.321 0.356 0.681- 7 1.64 5 1.65
4 0.342 0.603 0.578- 18 0.97 7 1.65
5 0.328 0.228 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.341 0.441- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.278 0.513 0.701- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.531 0.652 0.401- 16 1.47 17 1.48 15 1.50 2 1.66
9 0.330 0.102 0.656- 5 1.49
10 0.211 0.232 0.486- 5 1.49
11 0.644 0.283 0.319- 6 1.48
12 0.684 0.352 0.551- 6 1.49
13 0.131 0.532 0.693- 7 1.49
14 0.342 0.560 0.827- 7 1.48
15 0.406 0.735 0.395- 8 1.50
16 0.594 0.683 0.270- 8 1.47
17 0.606 0.702 0.518- 8 1.48
18 0.291 0.677 0.543- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467394480 0.235114860 0.490139520
0.519331400 0.486276550 0.403576820
0.320928140 0.355833680 0.681351280
0.341882890 0.602679140 0.578114730
0.328476450 0.228227310 0.577070670
0.583322620 0.340960580 0.441358030
0.278453880 0.513253490 0.700979560
0.531256920 0.652146380 0.400513310
0.330188690 0.102239940 0.656036610
0.210734380 0.232260050 0.485508950
0.644128920 0.283376840 0.319265610
0.683970940 0.352183120 0.551121060
0.130741010 0.531580650 0.693335540
0.341924840 0.559791630 0.826795180
0.405830870 0.734958290 0.394978240
0.593659940 0.682557690 0.270479490
0.606457770 0.701625310 0.517587850
0.291401970 0.677452420 0.542845530
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)
0.46739448 0.23511486 0.49013952
0.51933140 0.48627655 0.40357682
0.32092814 0.35583368 0.68135128
0.34188289 0.60267914 0.57811473
0.32847645 0.22822731 0.57707067
0.58332262 0.34096058 0.44135803
0.27845388 0.51325349 0.70097956
0.53125692 0.65214638 0.40051331
0.33018869 0.10223994 0.65603661
0.21073438 0.23226005 0.48550895
0.64412892 0.28337684 0.31926561
0.68397094 0.35218312 0.55112106
0.13074101 0.53158065 0.69333554
0.34192484 0.55979163 0.82679518
0.40583087 0.73495829 0.39497824
0.59365994 0.68255769 0.27047949
0.60645777 0.70162531 0.51758785
0.29140197 0.67745242 0.54284553
position of ions in cartesian coordinates (Angst):
4.67394480 2.35114860 4.90139520
5.19331400 4.86276550 4.03576820
3.20928140 3.55833680 6.81351280
3.41882890 6.02679140 5.78114730
3.28476450 2.28227310 5.77070670
5.83322620 3.40960580 4.41358030
2.78453880 5.13253490 7.00979560
5.31256920 6.52146380 4.00513310
3.30188690 1.02239940 6.56036610
2.10734380 2.32260050 4.85508950
6.44128920 2.83376840 3.19265610
6.83970940 3.52183120 5.51121060
1.30741010 5.31580650 6.93335540
3.41924840 5.59791630 8.26795180
4.05830870 7.34958290 3.94978240
5.93659940 6.82557690 2.70479490
6.06457770 7.01625310 5.17587850
2.91401970 6.77452420 5.42845530
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4054 (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) : 0.3705003E+03 (-0.1431569E+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 = 1044.76672797
-Hartree energ DENC = -2837.37809659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21980095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00013902
eigenvalues EBANDS = -269.83280474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.50030656 eV
energy without entropy = 370.50044558 energy(sigma->0) = 370.50035290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3665349E+03 (-0.3545228E+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 = 1044.76672797
-Hartree energ DENC = -2837.37809659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21980095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00236214
eigenvalues EBANDS = -636.37019205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.96542041 eV
energy without entropy = 3.96305827 energy(sigma->0) = 3.96463303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9943053E+02 (-0.9911272E+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 = 1044.76672797
-Hartree energ DENC = -2837.37809659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21980095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02516831
eigenvalues EBANDS = -735.82352989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46511127 eV
energy without entropy = -95.49027957 energy(sigma->0) = -95.47350070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4412168E+01 (-0.4401214E+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 = 1044.76672797
-Hartree energ DENC = -2837.37809659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21980095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03782640
eigenvalues EBANDS = -740.24835568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87727896 eV
energy without entropy = -99.91510535 energy(sigma->0) = -99.88988776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8497819E-01 (-0.8493979E-01)
number of electron 50.0000007 magnetization
augmentation part 2.6679342 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27300E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -2837.37809659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21980095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03711240
eigenvalues EBANDS = -740.33261986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96225715 eV
energy without entropy = -99.99936954 energy(sigma->0) = -99.97462795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8532026E+01 (-0.2997649E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1143919 magnetization
Broyden mixing:
rms(total) = 0.11638E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
1.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -2939.90960650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87055178
PAW double counting = 3104.88834171 -3043.29310261
entropy T*S EENTRO = 0.02459699
eigenvalues EBANDS = -634.41289136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43023083 eV
energy without entropy = -91.45482782 energy(sigma->0) = -91.43842982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8606204E+00 (-0.1754160E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0270505 magnetization
Broyden mixing:
rms(total) = 0.48031E+00 rms(broyden)= 0.48025E+00
rms(prec ) = 0.58941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.1262 1.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -2967.10710733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99050508
PAW double counting = 4737.58812011 -4676.11728766
entropy T*S EENTRO = 0.02335071
eigenvalues EBANDS = -608.34907046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56961039 eV
energy without entropy = -90.59296109 energy(sigma->0) = -90.57739395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3995864E+00 (-0.5608268E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0483713 magnetization
Broyden mixing:
rms(total) = 0.16476E+00 rms(broyden)= 0.16474E+00
rms(prec ) = 0.23009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1824 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -2982.97493225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24887364
PAW double counting = 5461.58979273 -5400.12646397
entropy T*S EENTRO = 0.02108732
eigenvalues EBANDS = -593.33026064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17002401 eV
energy without entropy = -90.19111132 energy(sigma->0) = -90.17705311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9517625E-01 (-0.1331920E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0520090 magnetization
Broyden mixing:
rms(total) = 0.44594E-01 rms(broyden)= 0.44570E-01
rms(prec ) = 0.93019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
2.3930 1.1091 1.1091 1.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -2999.23334473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24969113
PAW double counting = 5746.40415397 -5684.99276040
entropy T*S EENTRO = 0.01627857
eigenvalues EBANDS = -577.92074547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07484776 eV
energy without entropy = -90.09112633 energy(sigma->0) = -90.08027395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.1023745E-01 (-0.5940376E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0404207 magnetization
Broyden mixing:
rms(total) = 0.35729E-01 rms(broyden)= 0.35711E-01
rms(prec ) = 0.61735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
2.2584 2.2584 0.9437 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3008.67989745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63447271
PAW double counting = 5780.84943541 -5719.45218879
entropy T*S EENTRO = 0.01306413
eigenvalues EBANDS = -568.83137548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06461031 eV
energy without entropy = -90.07767444 energy(sigma->0) = -90.06896502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3929169E-02 (-0.1608535E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0473911 magnetization
Broyden mixing:
rms(total) = 0.15101E-01 rms(broyden)= 0.15094E-01
rms(prec ) = 0.35981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.5381 2.2426 0.9607 1.1605 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3009.38316568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53276319
PAW double counting = 5706.45982825 -5645.01509605
entropy T*S EENTRO = 0.01278804
eigenvalues EBANDS = -568.07753640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06853948 eV
energy without entropy = -90.08132752 energy(sigma->0) = -90.07280216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1254521E-02 (-0.5350712E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0479206 magnetization
Broyden mixing:
rms(total) = 0.14762E-01 rms(broyden)= 0.14759E-01
rms(prec ) = 0.26485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
2.6900 2.6900 0.9392 1.1959 1.1959 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3012.53738155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64103870
PAW double counting = 5718.07729131 -5656.62809664
entropy T*S EENTRO = 0.01245691
eigenvalues EBANDS = -565.03698190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06979400 eV
energy without entropy = -90.08225091 energy(sigma->0) = -90.07394630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3234072E-02 (-0.3343439E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0449356 magnetization
Broyden mixing:
rms(total) = 0.79832E-02 rms(broyden)= 0.79796E-02
rms(prec ) = 0.15761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
3.7770 2.3872 2.3872 0.9436 1.1019 1.1019 1.0203 1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3014.04972981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66068300
PAW double counting = 5714.74887401 -5653.29850916
entropy T*S EENTRO = 0.01219361
eigenvalues EBANDS = -563.54841889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07302807 eV
energy without entropy = -90.08522168 energy(sigma->0) = -90.07709261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.4148206E-02 (-0.1517353E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0442181 magnetization
Broyden mixing:
rms(total) = 0.71814E-02 rms(broyden)= 0.71793E-02
rms(prec ) = 0.10463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
4.4190 2.4198 2.4198 1.1744 1.1744 1.0668 0.8987 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.55814966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69671207
PAW double counting = 5726.87394268 -5665.42154764
entropy T*S EENTRO = 0.01212161
eigenvalues EBANDS = -562.08213448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07717627 eV
energy without entropy = -90.08929788 energy(sigma->0) = -90.08121681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1913379E-02 (-0.2669100E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0441302 magnetization
Broyden mixing:
rms(total) = 0.40701E-02 rms(broyden)= 0.40697E-02
rms(prec ) = 0.65737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8236
5.5910 2.6928 2.1470 1.5992 1.0760 1.0760 1.1476 1.1476 0.9364 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.78792039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69472768
PAW double counting = 5721.47201816 -5660.02058205
entropy T*S EENTRO = 0.01213770
eigenvalues EBANDS = -561.85134992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07908965 eV
energy without entropy = -90.09122735 energy(sigma->0) = -90.08313555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1989239E-02 (-0.7257487E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0454525 magnetization
Broyden mixing:
rms(total) = 0.33660E-02 rms(broyden)= 0.33625E-02
rms(prec ) = 0.47831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
6.0835 2.9596 2.4138 1.8025 1.1016 1.1016 1.1660 1.1660 1.0158 0.9228
0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.71397614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67865493
PAW double counting = 5716.13462846 -5654.68115351
entropy T*S EENTRO = 0.01217457
eigenvalues EBANDS = -561.91328636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08107889 eV
energy without entropy = -90.09325346 energy(sigma->0) = -90.08513708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.9860547E-03 (-0.1770659E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0453936 magnetization
Broyden mixing:
rms(total) = 0.15414E-02 rms(broyden)= 0.15409E-02
rms(prec ) = 0.21051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
6.6681 3.5331 2.5341 2.1853 1.1049 1.1049 1.3657 1.1521 1.1521 0.8923
0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.75276226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67829086
PAW double counting = 5718.55015936 -5657.09762329
entropy T*S EENTRO = 0.01215588
eigenvalues EBANDS = -561.87416466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08206495 eV
energy without entropy = -90.09422083 energy(sigma->0) = -90.08611691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.4566918E-03 (-0.7434578E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0453285 magnetization
Broyden mixing:
rms(total) = 0.95193E-03 rms(broyden)= 0.95139E-03
rms(prec ) = 0.12119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
7.1254 3.7038 2.4528 2.4528 1.5935 1.0986 1.0986 1.1069 1.1069 1.0032
1.0032 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.73797877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67619956
PAW double counting = 5718.87475161 -5657.42230679
entropy T*S EENTRO = 0.01215685
eigenvalues EBANDS = -561.88722326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08252164 eV
energy without entropy = -90.09467849 energy(sigma->0) = -90.08657392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1344622E-03 (-0.1614556E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0451225 magnetization
Broyden mixing:
rms(total) = 0.26314E-03 rms(broyden)= 0.26284E-03
rms(prec ) = 0.43096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0323
7.5279 4.2318 2.6461 2.4482 2.0508 1.1113 1.1113 1.3816 1.1381 1.1381
0.9667 0.9667 0.8665 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.74514115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67717352
PAW double counting = 5720.33862013 -5658.88643155
entropy T*S EENTRO = 0.01215755
eigenvalues EBANDS = -561.88091377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08265610 eV
energy without entropy = -90.09481365 energy(sigma->0) = -90.08670862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.8199117E-04 (-0.1109058E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0450185 magnetization
Broyden mixing:
rms(total) = 0.40020E-03 rms(broyden)= 0.40009E-03
rms(prec ) = 0.48437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0234
7.6475 4.5352 2.8118 2.3519 2.0602 1.5489 1.1165 1.1165 1.1316 1.1316
1.1133 1.1133 0.8923 0.8923 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.74959816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67764834
PAW double counting = 5720.83287385 -5659.38067175
entropy T*S EENTRO = 0.01215707
eigenvalues EBANDS = -561.87702661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08273809 eV
energy without entropy = -90.09489516 energy(sigma->0) = -90.08679045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2021478E-04 (-0.2296877E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0450322 magnetization
Broyden mixing:
rms(total) = 0.20948E-03 rms(broyden)= 0.20947E-03
rms(prec ) = 0.26635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0706
7.8731 4.8300 2.8329 2.8329 2.1762 1.8644 1.1138 1.1138 1.3823 1.1682
1.1682 1.1228 0.9479 0.9479 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.74313734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67727719
PAW double counting = 5720.21835874 -5658.76600915
entropy T*S EENTRO = 0.01215730
eigenvalues EBANDS = -561.88328420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08275831 eV
energy without entropy = -90.09491560 energy(sigma->0) = -90.08681074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1035312E-04 (-0.3169535E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0451190 magnetization
Broyden mixing:
rms(total) = 0.15225E-03 rms(broyden)= 0.15213E-03
rms(prec ) = 0.19148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9730
7.8991 4.8532 2.7765 2.7765 2.2217 1.6205 1.1190 1.1190 1.2162 1.2162
1.1025 1.1025 0.9571 0.9571 0.8832 0.8832 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.73105531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67658206
PAW double counting = 5719.64682081 -5658.19428029
entropy T*S EENTRO = 0.01215793
eigenvalues EBANDS = -561.89487302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08276866 eV
energy without entropy = -90.09492659 energy(sigma->0) = -90.08682130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) : 0.8316147E-07 (-0.4729305E-07)
number of electron 50.0000007 magnetization
augmentation part 2.0451190 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.76672797
-Hartree energ DENC = -3015.73367215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67674533
PAW double counting = 5719.77648184 -5658.32397801
entropy T*S EENTRO = 0.01215803
eigenvalues EBANDS = -561.89238278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08276858 eV
energy without entropy = -90.09492661 energy(sigma->0) = -90.08682126
--------------------------------------------------------------------------------------------------------
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 -79.5876 2 -79.4262 3 -79.7478 4 -79.8841 5 -93.1314
6 -92.9317 7 -93.1342 8 -92.5736 9 -39.6935 10 -39.6437
11 -39.4441 12 -39.4796 13 -39.8104 14 -39.6961 15 -39.4855
16 -39.3392 17 -39.5737 18 -44.2188
E-fermi : -5.5909 XC(G=0): -2.6177 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4678 2.00000
2 -23.9896 2.00000
3 -23.6167 2.00000
4 -23.2276 2.00000
5 -14.0675 2.00000
6 -13.2975 2.00000
7 -12.7002 2.00000
8 -11.5260 2.00000
9 -10.4760 2.00000
10 -10.0777 2.00000
11 -9.3996 2.00000
12 -9.2762 2.00000
13 -8.9218 2.00000
14 -8.9001 2.00000
15 -8.2821 2.00000
16 -8.1285 2.00000
17 -7.9276 2.00000
18 -7.3495 2.00000
19 -7.2490 2.00000
20 -6.9417 2.00000
21 -6.7780 2.00000
22 -6.2897 2.00001
23 -6.1588 2.00044
24 -6.1282 2.00097
25 -5.7584 1.99802
26 -0.0566 0.00000
27 0.2757 0.00000
28 0.4326 0.00000
29 0.6589 0.00000
30 0.8643 0.00000
31 1.2045 0.00000
32 1.3500 0.00000
33 1.5027 0.00000
34 1.6321 0.00000
35 1.7222 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4683 2.00000
2 -23.9902 2.00000
3 -23.6171 2.00000
4 -23.2281 2.00000
5 -14.0678 2.00000
6 -13.2979 2.00000
7 -12.7004 2.00000
8 -11.5268 2.00000
9 -10.4749 2.00000
10 -10.0788 2.00000
11 -9.4015 2.00000
12 -9.2763 2.00000
13 -8.9217 2.00000
14 -8.8997 2.00000
15 -8.2826 2.00000
16 -8.1292 2.00000
17 -7.9284 2.00000
18 -7.3499 2.00000
19 -7.2497 2.00000
20 -6.9441 2.00000
21 -6.7789 2.00000
22 -6.2912 2.00001
23 -6.1602 2.00043
24 -6.1263 2.00101
25 -5.7611 2.00405
26 0.1098 0.00000
27 0.2953 0.00000
28 0.4475 0.00000
29 0.6467 0.00000
30 0.7595 0.00000
31 0.9886 0.00000
32 1.2738 0.00000
33 1.4026 0.00000
34 1.6286 0.00000
35 1.6842 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4682 2.00000
2 -23.9901 2.00000
3 -23.6171 2.00000
4 -23.2282 2.00000
5 -14.0670 2.00000
6 -13.2977 2.00000
7 -12.7026 2.00000
8 -11.5268 2.00000
9 -10.4708 2.00000
10 -10.0787 2.00000
11 -9.4001 2.00000
12 -9.2862 2.00000
13 -8.9185 2.00000
14 -8.8993 2.00000
15 -8.2823 2.00000
16 -8.1310 2.00000
17 -7.9297 2.00000
18 -7.3504 2.00000
19 -7.2459 2.00000
20 -6.9427 2.00000
21 -6.7756 2.00000
22 -6.2828 2.00001
23 -6.1634 2.00039
24 -6.1354 2.00081
25 -5.7560 1.99266
26 -0.0288 0.00000
27 0.3108 0.00000
28 0.3938 0.00000
29 0.7097 0.00000
30 0.9663 0.00000
31 1.0659 0.00000
32 1.1722 0.00000
33 1.4904 0.00000
34 1.5917 0.00000
35 1.7286 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4684 2.00000
2 -23.9901 2.00000
3 -23.6171 2.00000
4 -23.2282 2.00000
5 -14.0678 2.00000
6 -13.2977 2.00000
7 -12.7006 2.00000
8 -11.5268 2.00000
9 -10.4758 2.00000
10 -10.0783 2.00000
11 -9.4003 2.00000
12 -9.2764 2.00000
13 -8.9221 2.00000
14 -8.9013 2.00000
15 -8.2815 2.00000
16 -8.1298 2.00000
17 -7.9284 2.00000
18 -7.3499 2.00000
19 -7.2505 2.00000
20 -6.9425 2.00000
21 -6.7776 2.00000
22 -6.2905 2.00001
23 -6.1586 2.00045
24 -6.1302 2.00092
25 -5.7596 2.00085
26 0.0258 0.00000
27 0.2764 0.00000
28 0.4421 0.00000
29 0.6496 0.00000
30 0.7943 0.00000
31 1.2089 0.00000
32 1.2836 0.00000
33 1.4624 0.00000
34 1.5083 0.00000
35 1.7763 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4682 2.00000
2 -23.9902 2.00000
3 -23.6171 2.00000
4 -23.2280 2.00000
5 -14.0670 2.00000
6 -13.2977 2.00000
7 -12.7026 2.00000
8 -11.5269 2.00000
9 -10.4693 2.00000
10 -10.0794 2.00000
11 -9.4016 2.00000
12 -9.2858 2.00000
13 -8.9177 2.00000
14 -8.8986 2.00000
15 -8.2821 2.00000
16 -8.1312 2.00000
17 -7.9301 2.00000
18 -7.3501 2.00000
19 -7.2454 2.00000
20 -6.9446 2.00000
21 -6.7756 2.00000
22 -6.2839 2.00001
23 -6.1648 2.00038
24 -6.1319 2.00088
25 -5.7582 1.99764
26 0.1121 0.00000
27 0.3125 0.00000
28 0.4889 0.00000
29 0.6276 0.00000
30 0.8096 0.00000
31 1.1179 0.00000
32 1.1660 0.00000
33 1.3734 0.00000
34 1.4803 0.00000
35 1.6249 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4682 2.00000
2 -23.9902 2.00000
3 -23.6172 2.00000
4 -23.2281 2.00000
5 -14.0670 2.00000
6 -13.2977 2.00000
7 -12.7027 2.00000
8 -11.5267 2.00000
9 -10.4705 2.00000
10 -10.0786 2.00000
11 -9.4003 2.00000
12 -9.2858 2.00000
13 -8.9183 2.00000
14 -8.9003 2.00000
15 -8.2810 2.00000
16 -8.1320 2.00000
17 -7.9298 2.00000
18 -7.3500 2.00000
19 -7.2462 2.00000
20 -6.9431 2.00000
21 -6.7745 2.00000
22 -6.2833 2.00001
23 -6.1623 2.00041
24 -6.1366 2.00078
25 -5.7565 1.99387
26 0.0069 0.00000
27 0.2797 0.00000
28 0.4871 0.00000
29 0.7287 0.00000
30 0.9141 0.00000
31 1.0850 0.00000
32 1.2594 0.00000
33 1.4591 0.00000
34 1.4893 0.00000
35 1.5476 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4683 2.00000
2 -23.9900 2.00000
3 -23.6171 2.00000
4 -23.2282 2.00000
5 -14.0678 2.00000
6 -13.2978 2.00000
7 -12.7006 2.00000
8 -11.5269 2.00000
9 -10.4744 2.00000
10 -10.0790 2.00000
11 -9.4016 2.00000
12 -9.2760 2.00000
13 -8.9215 2.00000
14 -8.9006 2.00000
15 -8.2814 2.00000
16 -8.1303 2.00000
17 -7.9286 2.00000
18 -7.3496 2.00000
19 -7.2502 2.00000
20 -6.9440 2.00000
21 -6.7776 2.00000
22 -6.2914 2.00001
23 -6.1588 2.00045
24 -6.1275 2.00098
25 -5.7616 2.00504
26 0.1351 0.00000
27 0.3134 0.00000
28 0.5061 0.00000
29 0.6562 0.00000
30 0.8182 0.00000
31 0.9976 0.00000
32 1.2283 0.00000
33 1.4034 0.00000
34 1.5539 0.00000
35 1.6075 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4678 2.00000
2 -23.9897 2.00000
3 -23.6167 2.00000
4 -23.2278 2.00000
5 -14.0668 2.00000
6 -13.2974 2.00000
7 -12.7024 2.00000
8 -11.5265 2.00000
9 -10.4687 2.00000
10 -10.0791 2.00000
11 -9.4014 2.00000
12 -9.2853 2.00000
13 -8.9173 2.00000
14 -8.8992 2.00000
15 -8.2805 2.00000
16 -8.1319 2.00000
17 -7.9298 2.00000
18 -7.3491 2.00000
19 -7.2452 2.00000
20 -6.9438 2.00000
21 -6.7740 2.00000
22 -6.2835 2.00001
23 -6.1629 2.00040
24 -6.1329 2.00086
25 -5.7580 1.99723
26 0.1294 0.00000
27 0.2943 0.00000
28 0.5297 0.00000
29 0.6547 0.00000
30 0.9071 0.00000
31 1.1571 0.00000
32 1.2492 0.00000
33 1.3589 0.00000
34 1.4098 0.00000
35 1.6671 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.662 -16.739 -0.046 -0.019 0.012 0.058 0.023 -0.016
-16.739 20.538 0.059 0.024 -0.016 -0.075 -0.030 0.020
-0.046 0.059 -10.241 0.019 -0.045 12.648 -0.025 0.060
-0.019 0.024 0.019 -10.232 0.061 -0.025 12.636 -0.082
0.012 -0.016 -0.045 0.061 -10.312 0.060 -0.082 12.744
0.058 -0.075 12.648 -0.025 0.060 -15.540 0.034 -0.081
0.023 -0.030 -0.025 12.636 -0.082 0.034 -15.524 0.110
-0.016 0.020 0.060 -0.082 12.744 -0.081 0.110 -15.669
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.162 0.065 -0.041 0.066 0.026 -0.017
0.573 0.141 0.151 0.060 -0.040 0.030 0.012 -0.008
0.162 0.151 2.290 -0.040 0.088 0.297 -0.027 0.061
0.065 0.060 -0.040 2.294 -0.119 -0.027 0.288 -0.083
-0.041 -0.040 0.088 -0.119 2.438 0.061 -0.084 0.396
0.066 0.030 0.297 -0.027 0.061 0.043 -0.008 0.017
0.026 0.012 -0.027 0.288 -0.084 -0.008 0.042 -0.023
-0.017 -0.008 0.061 -0.083 0.396 0.017 -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 -49.20187 1211.85981 -117.89336 -37.98889 -133.43235 -678.36283
Hartree 718.20862 1599.56264 697.97188 -19.70843 -69.71924 -492.18391
E(xc) -204.46351 -203.60535 -204.63054 -0.08188 -0.24301 -0.44806
Local -1254.46572 -3356.58155 -1175.03230 49.85087 192.27626 1160.79576
n-local 15.00732 16.82060 16.77150 -0.97900 -0.29451 1.29463
augment 7.75490 5.99602 8.04701 0.65852 0.62777 0.13814
Kinetic 758.06135 714.36844 766.50560 9.02978 10.30529 7.00053
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5658538 -4.0463355 -0.7271618 0.7809702 -0.4797944 -1.7657483
in kB -2.5087755 -6.4829470 -1.1650422 1.2512528 -0.7687158 -2.8290419
external PRESSURE = -3.3855882 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
-----------------------------------------------------------------------------------------------
-.532E+02 0.194E+03 0.636E+02 0.583E+02 -.213E+03 -.712E+02 -.523E+01 0.190E+02 0.760E+01 -.288E-04 0.949E-04 0.240E-04
-.452E+02 -.373E+02 0.139E+03 0.307E+02 0.349E+02 -.146E+03 0.145E+02 0.274E+01 0.725E+01 0.267E-03 0.107E-03 -.300E-04
0.577E+02 0.752E+02 -.178E+03 -.503E+02 -.817E+02 0.194E+03 -.742E+01 0.656E+01 -.164E+02 -.233E-03 -.425E-04 -.574E-04
0.313E+02 -.138E+03 -.844E+01 0.413E+00 0.125E+03 -.622E+00 -.317E+02 0.130E+02 0.910E+01 -.281E-03 0.263E-03 0.262E-03
0.113E+03 0.146E+03 -.657E+01 -.115E+03 -.148E+03 0.588E+01 0.222E+01 0.236E+01 0.700E+00 -.509E-03 -.829E-04 0.245E-03
-.170E+03 0.592E+02 0.426E+02 0.173E+03 -.599E+02 -.433E+02 -.373E+01 0.680E+00 0.607E+00 0.386E-03 0.304E-03 -.223E-03
0.107E+03 -.648E+02 -.146E+03 -.109E+03 0.675E+02 0.147E+03 0.155E+01 -.291E+01 -.125E+01 -.253E-03 -.104E-03 0.341E-03
-.566E+02 -.145E+03 0.589E+02 0.593E+02 0.150E+03 -.605E+02 -.304E+01 -.533E+01 0.159E+01 0.329E-04 0.120E-03 -.492E-04
0.895E+01 0.434E+02 -.253E+02 -.890E+01 -.460E+02 0.270E+02 -.489E-01 0.270E+01 -.169E+01 -.429E-04 -.220E-04 -.201E-04
0.453E+02 0.158E+02 0.271E+02 -.478E+02 -.157E+02 -.290E+02 0.247E+01 -.777E-01 0.193E+01 -.121E-04 -.109E-04 0.259E-04
-.317E+02 0.223E+02 0.404E+02 0.331E+02 -.236E+02 -.431E+02 -.131E+01 0.124E+01 0.266E+01 0.240E-04 -.765E-06 0.899E-05
-.469E+02 0.437E+01 -.271E+02 0.489E+02 -.405E+01 0.294E+02 -.210E+01 -.200E+00 -.229E+01 0.281E-04 0.432E-05 -.351E-04
0.512E+02 -.110E+02 -.120E+02 -.544E+02 0.113E+02 0.120E+02 0.311E+01 -.386E+00 0.194E+00 0.842E-05 -.322E-05 0.228E-04
-.805E+01 -.196E+02 -.489E+02 0.932E+01 0.205E+02 0.517E+02 -.142E+01 -.103E+01 -.269E+01 -.365E-04 0.173E-04 0.595E-05
0.204E+02 -.374E+02 0.217E+02 -.227E+02 0.389E+02 -.221E+02 0.237E+01 -.172E+01 0.164E+00 0.602E-04 0.219E-04 -.536E-05
-.216E+02 -.212E+02 0.391E+02 0.233E+02 0.219E+02 -.421E+02 -.128E+01 -.651E+00 0.283E+01 -.202E-04 0.138E-04 0.316E-04
-.333E+02 -.289E+02 -.227E+02 0.352E+02 0.300E+02 0.253E+02 -.156E+01 -.108E+01 -.256E+01 -.563E-04 0.439E-05 -.607E-04
0.600E+02 -.858E+02 0.316E+02 -.642E+02 0.923E+02 -.348E+02 0.417E+01 -.652E+01 0.322E+01 -.156E-03 0.257E-03 -.876E-04
-----------------------------------------------------------------------------------------------
0.285E+02 -.284E+02 -.109E+02 -.568E-13 -.426E-13 0.128E-12 -.285E+02 0.284E+02 0.110E+02 -.822E-03 0.941E-03 0.398E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67394 2.35115 4.90140 -0.163307 0.002998 0.005433
5.19331 4.86277 4.03577 -0.021740 0.359723 -0.064133
3.20928 3.55834 6.81351 -0.107033 0.072511 0.022697
3.41883 6.02679 5.78115 0.011091 0.146212 0.038354
3.28476 2.28227 5.77071 0.004367 0.056628 0.001609
5.83323 3.40961 4.41358 0.134658 -0.038211 -0.078529
2.78454 5.13253 7.00980 -0.041269 -0.198139 0.191938
5.31257 6.52146 4.00513 -0.343430 -0.207533 -0.046461
3.30189 1.02240 6.56037 0.005642 0.045535 0.028207
2.10734 2.32260 4.85509 0.037917 0.009792 -0.006330
6.44129 2.83377 3.19266 0.065289 -0.073140 -0.086484
6.83971 3.52183 5.51121 -0.030731 0.117146 -0.015174
1.30741 5.31581 6.93336 -0.067953 -0.087963 0.208526
3.41925 5.59792 8.26795 -0.148525 -0.103374 0.151655
4.05831 7.34958 3.94978 0.036770 -0.249915 -0.206302
5.93660 6.82558 2.70479 0.424905 0.106133 -0.211406
6.06458 7.01625 5.17588 0.286264 0.046783 0.080930
2.91402 6.77452 5.42846 -0.082916 -0.005189 -0.014528
-----------------------------------------------------------------------------------
total drift: -0.013911 0.002221 0.008472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0827685770 eV
energy without entropy= -90.0949266113 energy(sigma->0) = -90.08682126
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.232 2.975 0.005 4.212
3 1.236 2.972 0.005 4.212
4 1.245 2.963 0.010 4.218
5 0.672 0.955 0.304 1.931
6 0.670 0.961 0.313 1.944
7 0.676 0.967 0.304 1.946
8 0.683 0.966 0.205 1.853
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.154 0.001 0.000 0.155
17 0.152 0.001 0.000 0.153
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.201
User time (sec): 160.397
System time (sec): 0.804
Elapsed time (sec): 161.380
Maximum memory used (kb): 894280.
Average memory used (kb): N/A
Minor page faults: 154057
Major page faults: 0
Voluntary context switches: 3080