iterations/neb0_image05_iter258_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 08:32:47
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 0.471 0.261 0.490- 6 1.63 5 1.64
2 0.588 0.503 0.519- 6 1.65 8 1.65
3 0.259 0.366 0.623- 5 1.63 7 1.65
4 0.171 0.602 0.527- 18 0.97 7 1.65
5 0.325 0.231 0.558- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.609 0.346 0.472- 12 1.48 11 1.49 1 1.63 2 1.65
7 0.236 0.525 0.658- 13 1.48 14 1.50 3 1.65 4 1.65
8 0.576 0.655 0.456- 17 1.49 16 1.49 15 1.50 2 1.65
9 0.340 0.131 0.668- 5 1.50
10 0.237 0.181 0.448- 5 1.49
11 0.648 0.341 0.329- 6 1.49
12 0.715 0.288 0.558- 6 1.48
13 0.136 0.535 0.766- 7 1.48
14 0.365 0.588 0.699- 7 1.50
15 0.520 0.750 0.558- 8 1.50
16 0.481 0.651 0.341- 8 1.49
17 0.709 0.707 0.414- 8 1.49
18 0.224 0.612 0.446- 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)
0.470964980 0.260552490 0.489689290
0.588207310 0.502594080 0.518561050
0.259201510 0.365591510 0.623213640
0.171125830 0.602126860 0.527047000
0.324634360 0.230899410 0.558325500
0.609022460 0.346148190 0.471989300
0.235862740 0.524922000 0.657803180
0.576335250 0.654603450 0.456359530
0.339979050 0.130698470 0.668473800
0.237416950 0.181438450 0.448184230
0.647609380 0.341388950 0.328538630
0.714777610 0.287911670 0.557633300
0.135521760 0.534839290 0.766450410
0.365009020 0.588021990 0.699278610
0.520459590 0.749714080 0.557790840
0.481197420 0.651492220 0.341419830
0.709049410 0.707144590 0.414102570
0.223711390 0.612430380 0.446197490
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)
0.47096498 0.26055249 0.48968929
0.58820731 0.50259408 0.51856105
0.25920151 0.36559151 0.62321364
0.17112583 0.60212686 0.52704700
0.32463436 0.23089941 0.55832550
0.60902246 0.34614819 0.47198930
0.23586274 0.52492200 0.65780318
0.57633525 0.65460345 0.45635953
0.33997905 0.13069847 0.66847380
0.23741695 0.18143845 0.44818423
0.64760938 0.34138895 0.32853863
0.71477761 0.28791167 0.55763330
0.13552176 0.53483929 0.76645041
0.36500902 0.58802199 0.69927861
0.52045959 0.74971408 0.55779084
0.48119742 0.65149222 0.34141983
0.70904941 0.70714459 0.41410257
0.22371139 0.61243038 0.44619749
position of ions in cartesian coordinates (Angst):
4.70964980 2.60552490 4.89689290
5.88207310 5.02594080 5.18561050
2.59201510 3.65591510 6.23213640
1.71125830 6.02126860 5.27047000
3.24634360 2.30899410 5.58325500
6.09022460 3.46148190 4.71989300
2.35862740 5.24922000 6.57803180
5.76335250 6.54603450 4.56359530
3.39979050 1.30698470 6.68473800
2.37416950 1.81438450 4.48184230
6.47609380 3.41388950 3.28538630
7.14777610 2.87911670 5.57633300
1.35521760 5.34839290 7.66450410
3.65009020 5.88021990 6.99278610
5.20459590 7.49714080 5.57790840
4.81197420 6.51492220 3.41419830
7.09049410 7.07144590 4.14102570
2.23711390 6.12430380 4.46197490
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4063 (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 : 624
total energy-change (2. order) : 0.3680466E+03 (-0.1430765E+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 = 904.29893624
-Hartree energ DENC = -2698.44474755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00476722
eigenvalues EBANDS = -270.43230417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.04661675 eV
energy without entropy = 368.04184953 energy(sigma->0) = 368.04502768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3643142E+03 (-0.3503401E+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 = 904.29893624
-Hartree energ DENC = -2698.44474755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146135
eigenvalues EBANDS = -634.74320340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73241165 eV
energy without entropy = 3.73095031 energy(sigma->0) = 3.73192454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9938020E+02 (-0.9904373E+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 = 904.29893624
-Hartree energ DENC = -2698.44474755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01936308
eigenvalues EBANDS = -734.14130132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64778454 eV
energy without entropy = -95.66714762 energy(sigma->0) = -95.65423890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4541083E+01 (-0.4530668E+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 = 904.29893624
-Hartree energ DENC = -2698.44474755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02387204
eigenvalues EBANDS = -738.68689332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18886757 eV
energy without entropy = -100.21273962 energy(sigma->0) = -100.19682492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8731183E-01 (-0.8727097E-01)
number of electron 50.0000189 magnetization
augmentation part 2.6764448 magnetization
Broyden mixing:
rms(total) = 0.22252E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2698.44474755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02357507
eigenvalues EBANDS = -738.77390818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27617941 eV
energy without entropy = -100.29975448 energy(sigma->0) = -100.28403776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8647825E+01 (-0.3108283E+01)
number of electron 50.0000161 magnetization
augmentation part 2.1120114 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2801.26100009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66246018
PAW double counting = 3109.05502979 -3047.47478935
entropy T*S EENTRO = 0.02596524
eigenvalues EBANDS = -632.57010759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62835439 eV
energy without entropy = -91.65431964 energy(sigma->0) = -91.63700947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8281717E+00 (-0.1764759E+00)
number of electron 50.0000157 magnetization
augmentation part 2.0273087 magnetization
Broyden mixing:
rms(total) = 0.48235E+00 rms(broyden)= 0.48228E+00
rms(prec ) = 0.58814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1331 1.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2827.27486739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74966309
PAW double counting = 4733.27552665 -4671.80314491
entropy T*S EENTRO = 0.02522536
eigenvalues EBANDS = -607.70667293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80018270 eV
energy without entropy = -90.82540806 energy(sigma->0) = -90.80859116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3770567E+00 (-0.5400480E-01)
number of electron 50.0000157 magnetization
augmentation part 2.0484476 magnetization
Broyden mixing:
rms(total) = 0.16702E+00 rms(broyden)= 0.16700E+00
rms(prec ) = 0.22853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1992 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2842.46478197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99626946
PAW double counting = 5458.16004387 -5396.69754943
entropy T*S EENTRO = 0.02563910
eigenvalues EBANDS = -593.37683447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42312600 eV
energy without entropy = -90.44876510 energy(sigma->0) = -90.43167237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8736485E-01 (-0.1302204E-01)
number of electron 50.0000157 magnetization
augmentation part 2.0521554 magnetization
Broyden mixing:
rms(total) = 0.43339E-01 rms(broyden)= 0.43315E-01
rms(prec ) = 0.87588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
2.3832 1.1115 1.1115 1.4776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2858.22835891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00536228
PAW double counting = 5763.03026887 -5701.62550481
entropy T*S EENTRO = 0.02617872
eigenvalues EBANDS = -578.47779474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33576115 eV
energy without entropy = -90.36193987 energy(sigma->0) = -90.34448739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7627220E-02 (-0.4401307E-02)
number of electron 50.0000157 magnetization
augmentation part 2.0419232 magnetization
Broyden mixing:
rms(total) = 0.32499E-01 rms(broyden)= 0.32482E-01
rms(prec ) = 0.56742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
2.1984 2.1984 0.9141 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2866.86300685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36891350
PAW double counting = 5801.17736379 -5739.78869274
entropy T*S EENTRO = 0.02510912
eigenvalues EBANDS = -570.18190819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32813393 eV
energy without entropy = -90.35324305 energy(sigma->0) = -90.33650364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3057282E-02 (-0.6304554E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0439911 magnetization
Broyden mixing:
rms(total) = 0.14612E-01 rms(broyden)= 0.14605E-01
rms(prec ) = 0.36858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
2.3082 2.3082 0.9666 0.9666 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2867.57455798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31441887
PAW double counting = 5754.53029958 -5693.11246662
entropy T*S EENTRO = 0.02581406
eigenvalues EBANDS = -569.44878655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33119121 eV
energy without entropy = -90.35700527 energy(sigma->0) = -90.33979590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2448052E-02 (-0.6173781E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0487262 magnetization
Broyden mixing:
rms(total) = 0.12873E-01 rms(broyden)= 0.12861E-01
rms(prec ) = 0.26776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
2.6341 2.4113 1.1064 1.1064 1.0144 1.0144 0.7429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2869.66153748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35972167
PAW double counting = 5744.69096682 -5683.25830520
entropy T*S EENTRO = 0.02511455
eigenvalues EBANDS = -567.42368706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33363926 eV
energy without entropy = -90.35875381 energy(sigma->0) = -90.34201078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2098042E-02 (-0.1145328E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0474745 magnetization
Broyden mixing:
rms(total) = 0.90157E-02 rms(broyden)= 0.90151E-02
rms(prec ) = 0.18728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
3.2085 2.5304 1.5771 1.0946 1.0946 1.0510 0.7993 0.9584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2871.34487370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40105295
PAW double counting = 5742.73853819 -5681.30513789
entropy T*S EENTRO = 0.02530995
eigenvalues EBANDS = -565.78471424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33573731 eV
energy without entropy = -90.36104726 energy(sigma->0) = -90.34417396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4362925E-02 (-0.2762980E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0445144 magnetization
Broyden mixing:
rms(total) = 0.74042E-02 rms(broyden)= 0.73976E-02
rms(prec ) = 0.12018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
4.0965 2.5837 2.1677 1.1153 1.1153 0.9084 0.9084 0.9791 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.14207070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43160710
PAW double counting = 5744.14032431 -5682.70629461
entropy T*S EENTRO = 0.02541669
eigenvalues EBANDS = -564.02317046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34010023 eV
energy without entropy = -90.36551692 energy(sigma->0) = -90.34857246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2433552E-02 (-0.4218481E-04)
number of electron 50.0000157 magnetization
augmentation part 2.0446115 magnetization
Broyden mixing:
rms(total) = 0.55519E-02 rms(broyden)= 0.55505E-02
rms(prec ) = 0.82123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6849
4.7397 2.4960 2.4960 1.0449 1.0449 1.1815 1.1815 1.0322 0.8161 0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.67799648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43606771
PAW double counting = 5743.64714749 -5682.21239161
entropy T*S EENTRO = 0.02519322
eigenvalues EBANDS = -563.49464156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34253378 eV
energy without entropy = -90.36772701 energy(sigma->0) = -90.35093152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2148309E-02 (-0.1162212E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0463087 magnetization
Broyden mixing:
rms(total) = 0.38092E-02 rms(broyden)= 0.38030E-02
rms(prec ) = 0.54929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
5.9820 2.8056 2.2790 1.8462 1.0172 1.0172 1.1155 1.1155 0.9216 0.8385
0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.80332850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43024144
PAW double counting = 5740.30680594 -5678.87052658
entropy T*S EENTRO = 0.02517627
eigenvalues EBANDS = -563.36713810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34468209 eV
energy without entropy = -90.36985836 energy(sigma->0) = -90.35307418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8832145E-03 (-0.1637979E-04)
number of electron 50.0000157 magnetization
augmentation part 2.0464320 magnetization
Broyden mixing:
rms(total) = 0.32485E-02 rms(broyden)= 0.32481E-02
rms(prec ) = 0.42751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
6.1013 2.8145 2.3953 1.6992 0.9756 0.9756 1.1180 1.1180 0.9991 0.8499
0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.72441407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41954140
PAW double counting = 5737.71709526 -5676.28062673
entropy T*S EENTRO = 0.02522247
eigenvalues EBANDS = -563.43647108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34556531 eV
energy without entropy = -90.37078777 energy(sigma->0) = -90.35397280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2903105E-03 (-0.6826325E-05)
number of electron 50.0000157 magnetization
augmentation part 2.0462527 magnetization
Broyden mixing:
rms(total) = 0.16994E-02 rms(broyden)= 0.16987E-02
rms(prec ) = 0.24012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8377
6.8288 3.1868 2.3351 2.3351 1.0489 1.0489 1.2337 1.0461 1.0461 1.0495
1.0495 0.8409 0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.76532572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42087316
PAW double counting = 5739.69559291 -5678.25905161
entropy T*S EENTRO = 0.02522337
eigenvalues EBANDS = -563.39725516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34585562 eV
energy without entropy = -90.37107899 energy(sigma->0) = -90.35426341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4668837E-03 (-0.8673578E-05)
number of electron 50.0000157 magnetization
augmentation part 2.0459312 magnetization
Broyden mixing:
rms(total) = 0.68828E-03 rms(broyden)= 0.68699E-03
rms(prec ) = 0.97294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8424
7.3386 3.6625 2.5556 2.2299 1.4409 1.0278 1.0278 1.0846 1.0846 0.8886
0.8406 0.8406 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.77310373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42046739
PAW double counting = 5741.91337162 -5680.47726568
entropy T*S EENTRO = 0.02525994
eigenvalues EBANDS = -563.38913947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34632250 eV
energy without entropy = -90.37158244 energy(sigma->0) = -90.35474248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6258076E-04 (-0.1101038E-05)
number of electron 50.0000157 magnetization
augmentation part 2.0458485 magnetization
Broyden mixing:
rms(total) = 0.71272E-03 rms(broyden)= 0.71251E-03
rms(prec ) = 0.93295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8468
7.5224 3.8586 2.6039 2.2162 1.5322 1.0627 1.0627 1.0777 1.0777 1.1344
1.1344 0.9541 0.8304 0.8304 0.8039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.78009607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42069695
PAW double counting = 5742.24517441 -5680.80919242
entropy T*S EENTRO = 0.02525247
eigenvalues EBANDS = -563.38230786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34638508 eV
energy without entropy = -90.37163755 energy(sigma->0) = -90.35480257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.6701127E-04 (-0.1444300E-05)
number of electron 50.0000157 magnetization
augmentation part 2.0457764 magnetization
Broyden mixing:
rms(total) = 0.72270E-03 rms(broyden)= 0.72248E-03
rms(prec ) = 0.94008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
7.6944 4.1746 2.6923 2.1899 1.9394 1.0984 1.0984 1.0268 1.0268 1.1829
1.1829 1.0266 0.8741 0.8741 0.8169 0.8169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.78745073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42154682
PAW double counting = 5742.11931487 -5680.68364175
entropy T*S EENTRO = 0.02525181
eigenvalues EBANDS = -563.37556054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34645209 eV
energy without entropy = -90.37170390 energy(sigma->0) = -90.35486936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2342025E-04 (-0.5057372E-06)
number of electron 50.0000157 magnetization
augmentation part 2.0457314 magnetization
Broyden mixing:
rms(total) = 0.50449E-03 rms(broyden)= 0.50442E-03
rms(prec ) = 0.64682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
7.8209 4.4174 2.6785 2.6785 2.0125 1.4522 1.1808 1.1808 1.0660 1.0660
1.1095 1.1095 0.8923 0.8923 0.8250 0.8250 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.78038336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42144977
PAW double counting = 5741.83634569 -5680.40071977
entropy T*S EENTRO = 0.02525195
eigenvalues EBANDS = -563.38250724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34647551 eV
energy without entropy = -90.37172747 energy(sigma->0) = -90.35489283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.8079121E-05 (-0.1188627E-05)
number of electron 50.0000157 magnetization
augmentation part 2.0457314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.29893624
-Hartree energ DENC = -2873.76402149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42055424
PAW double counting = 5741.24705106 -5679.81117033
entropy T*S EENTRO = 0.02524467
eigenvalues EBANDS = -563.39822918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34648359 eV
energy without entropy = -90.37172826 energy(sigma->0) = -90.35489848
--------------------------------------------------------------------------------------------------------
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 -79.8286 2 -79.8022 3 -79.5939 4 -79.4568 5 -93.1716
6 -93.2061 7 -92.8331 8 -92.8452 9 -39.6988 10 -39.6972
11 -39.7840 12 -39.7627 13 -39.4444 14 -39.2967 15 -39.7017
16 -39.8675 17 -39.8090 18 -43.8462
E-fermi : -5.8015 XC(G=0): -2.6407 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2295 2.00000
2 -23.9804 2.00000
3 -23.6926 2.00000
4 -23.3383 2.00000
5 -14.1575 2.00000
6 -13.4419 2.00000
7 -12.5807 2.00000
8 -11.6478 2.00000
9 -10.5941 2.00000
10 -9.6879 2.00000
11 -9.5785 2.00000
12 -9.2827 2.00000
13 -8.9088 2.00000
14 -8.7624 2.00000
15 -8.4704 2.00000
16 -8.0584 2.00000
17 -7.8075 2.00000
18 -7.7790 2.00000
19 -7.2334 2.00000
20 -6.8941 2.00000
21 -6.7520 2.00000
22 -6.5481 2.00000
23 -6.3076 2.00202
24 -6.0036 2.05236
25 -5.9499 1.94740
26 -0.0604 0.00000
27 0.0777 0.00000
28 0.3553 0.00000
29 0.6033 0.00000
30 0.6859 0.00000
31 1.3741 0.00000
32 1.4043 0.00000
33 1.5444 0.00000
34 1.7015 0.00000
35 1.7369 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2300 2.00000
2 -23.9809 2.00000
3 -23.6929 2.00000
4 -23.3388 2.00000
5 -14.1577 2.00000
6 -13.4424 2.00000
7 -12.5812 2.00000
8 -11.6479 2.00000
9 -10.5949 2.00000
10 -9.6868 2.00000
11 -9.5781 2.00000
12 -9.2822 2.00000
13 -8.9137 2.00000
14 -8.7635 2.00000
15 -8.4692 2.00000
16 -8.0640 2.00000
17 -7.8049 2.00000
18 -7.7752 2.00000
19 -7.2355 2.00000
20 -6.8972 2.00000
21 -6.7519 2.00000
22 -6.5505 2.00000
23 -6.3084 2.00198
24 -6.0035 2.05232
25 -5.9515 1.95244
26 0.0191 0.00000
27 0.2190 0.00000
28 0.3487 0.00000
29 0.5700 0.00000
30 0.8405 0.00000
31 0.9494 0.00000
32 1.2859 0.00000
33 1.5425 0.00000
34 1.6387 0.00000
35 1.7161 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2299 2.00000
2 -23.9808 2.00000
3 -23.6931 2.00000
4 -23.3388 2.00000
5 -14.1574 2.00000
6 -13.4424 2.00000
7 -12.5820 2.00000
8 -11.6479 2.00000
9 -10.5908 2.00000
10 -9.6954 2.00000
11 -9.5763 2.00000
12 -9.2821 2.00000
13 -8.9069 2.00000
14 -8.7637 2.00000
15 -8.4743 2.00000
16 -8.0639 2.00000
17 -7.8087 2.00000
18 -7.7754 2.00000
19 -7.2338 2.00000
20 -6.8903 2.00000
21 -6.7555 2.00000
22 -6.5472 2.00000
23 -6.3110 2.00186
24 -6.0027 2.05150
25 -5.9478 1.94095
26 -0.0440 0.00000
27 0.1657 0.00000
28 0.5333 0.00000
29 0.5474 0.00000
30 0.6566 0.00000
31 1.0321 0.00000
32 1.3773 0.00000
33 1.5022 0.00000
34 1.6178 0.00000
35 1.7034 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2300 2.00000
2 -23.9809 2.00000
3 -23.6930 2.00000
4 -23.3388 2.00000
5 -14.1577 2.00000
6 -13.4422 2.00000
7 -12.5812 2.00000
8 -11.6484 2.00000
9 -10.5943 2.00000
10 -9.6882 2.00000
11 -9.5789 2.00000
12 -9.2830 2.00000
13 -8.9093 2.00000
14 -8.7630 2.00000
15 -8.4709 2.00000
16 -8.0590 2.00000
17 -7.8081 2.00000
18 -7.7798 2.00000
19 -7.2340 2.00000
20 -6.8950 2.00000
21 -6.7525 2.00000
22 -6.5489 2.00000
23 -6.3084 2.00198
24 -6.0042 2.05294
25 -5.9507 1.94995
26 -0.0587 0.00000
27 0.0845 0.00000
28 0.4807 0.00000
29 0.6687 0.00000
30 0.7382 0.00000
31 0.9565 0.00000
32 1.4150 0.00000
33 1.5019 0.00000
34 1.6329 0.00000
35 1.6959 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2298 2.00000
2 -23.9809 2.00000
3 -23.6931 2.00000
4 -23.3388 2.00000
5 -14.1574 2.00000
6 -13.4425 2.00000
7 -12.5820 2.00000
8 -11.6475 2.00000
9 -10.5912 2.00000
10 -9.6938 2.00000
11 -9.5755 2.00000
12 -9.2812 2.00000
13 -8.9112 2.00000
14 -8.7643 2.00000
15 -8.4724 2.00000
16 -8.0690 2.00000
17 -7.8055 2.00000
18 -7.7710 2.00000
19 -7.2352 2.00000
20 -6.8924 2.00000
21 -6.7548 2.00000
22 -6.5488 2.00000
23 -6.3111 2.00186
24 -6.0017 2.05049
25 -5.9490 1.94467
26 0.0403 0.00000
27 0.2603 0.00000
28 0.5089 0.00000
29 0.6361 0.00000
30 0.7189 0.00000
31 1.0618 0.00000
32 1.2515 0.00000
33 1.2874 0.00000
34 1.4144 0.00000
35 1.5527 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2298 2.00000
2 -23.9808 2.00000
3 -23.6930 2.00000
4 -23.3389 2.00000
5 -14.1574 2.00000
6 -13.4424 2.00000
7 -12.5820 2.00000
8 -11.6480 2.00000
9 -10.5908 2.00000
10 -9.6953 2.00000
11 -9.5763 2.00000
12 -9.2820 2.00000
13 -8.9069 2.00000
14 -8.7637 2.00000
15 -8.4743 2.00000
16 -8.0638 2.00000
17 -7.8087 2.00000
18 -7.7753 2.00000
19 -7.2338 2.00000
20 -6.8903 2.00000
21 -6.7553 2.00000
22 -6.5474 2.00000
23 -6.3111 2.00186
24 -6.0025 2.05133
25 -5.9478 1.94093
26 -0.0424 0.00000
27 0.1451 0.00000
28 0.5552 0.00000
29 0.7175 0.00000
30 0.8197 0.00000
31 0.9982 0.00000
32 1.1047 0.00000
33 1.3989 0.00000
34 1.4372 0.00000
35 1.6197 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2299 2.00000
2 -23.9811 2.00000
3 -23.6929 2.00000
4 -23.3388 2.00000
5 -14.1577 2.00000
6 -13.4424 2.00000
7 -12.5811 2.00000
8 -11.6479 2.00000
9 -10.5948 2.00000
10 -9.6867 2.00000
11 -9.5781 2.00000
12 -9.2821 2.00000
13 -8.9136 2.00000
14 -8.7637 2.00000
15 -8.4693 2.00000
16 -8.0640 2.00000
17 -7.8049 2.00000
18 -7.7750 2.00000
19 -7.2353 2.00000
20 -6.8974 2.00000
21 -6.7518 2.00000
22 -6.5504 2.00000
23 -6.3085 2.00198
24 -6.0033 2.05212
25 -5.9516 1.95255
26 0.0181 0.00000
27 0.1882 0.00000
28 0.4818 0.00000
29 0.6014 0.00000
30 0.9407 0.00000
31 1.0184 0.00000
32 1.1116 0.00000
33 1.3100 0.00000
34 1.5682 0.00000
35 1.6223 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2294 2.00000
2 -23.9805 2.00000
3 -23.6927 2.00000
4 -23.3385 2.00000
5 -14.1573 2.00000
6 -13.4424 2.00000
7 -12.5818 2.00000
8 -11.6471 2.00000
9 -10.5909 2.00000
10 -9.6935 2.00000
11 -9.5753 2.00000
12 -9.2808 2.00000
13 -8.9109 2.00000
14 -8.7639 2.00000
15 -8.4723 2.00000
16 -8.0685 2.00000
17 -7.8048 2.00000
18 -7.7705 2.00000
19 -7.2347 2.00000
20 -6.8921 2.00000
21 -6.7538 2.00000
22 -6.5484 2.00000
23 -6.3105 2.00189
24 -6.0011 2.04990
25 -5.9484 1.94271
26 0.0501 0.00000
27 0.2059 0.00000
28 0.5551 0.00000
29 0.7400 0.00000
30 0.9138 0.00000
31 1.0818 0.00000
32 1.1758 0.00000
33 1.2331 0.00000
34 1.2916 0.00000
35 1.4891 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
13.703 -16.792 -0.028 -0.025 0.002 0.035 0.031 -0.002
-16.792 20.607 0.035 0.031 -0.002 -0.044 -0.040 0.003
-0.028 0.035 -10.279 0.011 -0.055 12.702 -0.015 0.073
-0.025 0.031 0.011 -10.264 0.043 -0.015 12.682 -0.058
0.002 -0.002 -0.055 0.043 -10.385 0.073 -0.058 12.844
0.035 -0.044 12.702 -0.015 0.073 -15.617 0.020 -0.098
0.031 -0.040 -0.015 12.682 -0.058 0.020 -15.589 0.077
-0.002 0.003 0.073 -0.058 12.844 -0.098 0.077 -15.806
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.098 0.084 -0.007 0.039 0.034 -0.003
0.579 0.140 0.090 0.080 -0.006 0.018 0.015 -0.002
0.098 0.090 2.275 -0.025 0.113 0.284 -0.016 0.075
0.084 0.080 -0.025 2.255 -0.085 -0.015 0.265 -0.059
-0.007 -0.006 0.113 -0.085 2.501 0.075 -0.059 0.431
0.039 0.018 0.284 -0.015 0.075 0.040 -0.005 0.022
0.034 0.015 -0.016 0.265 -0.059 -0.005 0.036 -0.016
-0.003 -0.002 0.075 -0.059 0.431 0.022 -0.016 0.083
------------------------ 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 689.49830 932.40236 -717.60368 -62.75393 -45.26503 -351.27282
Hartree 1363.49902 1382.99043 127.28762 -40.57739 -26.54209 -234.31009
E(xc) -204.20591 -203.61913 -204.34718 -0.05904 -0.03940 -0.35907
Local -2636.23750 -2876.46596 8.94870 101.00695 68.39976 568.64763
n-local 16.15142 15.92257 17.15943 0.37934 -0.32276 0.17368
augment 7.61742 7.07939 7.16158 0.03073 0.19172 0.87678
Kinetic 753.64411 730.97054 750.76670 1.69860 3.00535 16.16208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5000859 -3.1867498 -3.0937676 -0.2747371 -0.5724492 -0.0818111
in kB -4.0055810 -5.1057382 -4.9567644 -0.4401776 -0.9171652 -0.1310759
external PRESSURE = -4.6893612 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
-----------------------------------------------------------------------------------------------
-.432E+02 0.157E+03 0.797E+02 0.439E+02 -.168E+03 -.898E+02 -.746E+00 0.113E+02 0.102E+02 -.390E-03 -.139E-02 -.707E-03
-.985E+02 -.689E+02 -.609E+02 0.971E+02 0.692E+02 0.823E+02 0.141E+01 -.349E+00 -.214E+02 0.245E-03 0.105E-02 -.183E-02
0.108E+03 0.699E+02 -.102E+03 -.117E+03 -.735E+02 0.109E+03 0.928E+01 0.357E+01 -.630E+01 -.299E-03 0.854E-04 0.470E-03
0.148E+03 -.134E+03 0.645E+02 -.184E+03 0.145E+03 -.565E+02 0.352E+02 -.106E+02 -.801E+01 -.862E-03 -.230E-03 0.454E-03
0.721E+02 0.161E+03 -.795E+01 -.740E+02 -.164E+03 0.801E+01 0.181E+01 0.267E+01 0.268E-01 0.854E-03 -.159E-03 -.301E-03
-.146E+03 0.708E+02 0.583E+02 0.150E+03 -.720E+02 -.597E+02 -.343E+01 0.125E+01 0.138E+01 -.398E-03 -.296E-02 -.895E-03
0.240E+02 -.754E+02 -.144E+03 -.234E+02 0.782E+02 0.146E+03 -.456E+00 -.281E+01 -.235E+01 -.635E-03 0.586E-03 -.466E-03
-.326E+02 -.143E+03 0.579E+02 0.322E+02 0.146E+03 -.594E+02 0.319E+00 -.295E+01 0.162E+01 -.185E-03 0.255E-02 -.120E-02
0.209E+01 0.394E+02 -.344E+02 -.176E+01 -.415E+02 0.365E+02 -.305E+00 0.208E+01 -.231E+01 0.468E-04 -.942E-04 0.112E-03
0.316E+02 0.286E+02 0.328E+02 -.335E+02 -.296E+02 -.351E+02 0.185E+01 0.104E+01 0.235E+01 0.889E-04 -.140E-04 -.518E-04
-.234E+02 0.100E+02 0.485E+02 0.242E+02 -.102E+02 -.517E+02 -.835E+00 0.125E+00 0.306E+01 0.150E-04 -.136E-03 -.195E-03
-.403E+02 0.240E+02 -.206E+02 0.427E+02 -.253E+02 0.226E+02 -.232E+01 0.126E+01 -.186E+01 0.956E-04 -.174E-03 0.340E-04
0.301E+02 -.940E+01 -.439E+02 -.323E+02 0.962E+01 0.462E+02 0.217E+01 -.221E+00 -.238E+01 -.530E-04 0.309E-04 0.253E-04
-.223E+02 -.277E+02 -.348E+02 0.249E+02 0.289E+02 0.356E+02 -.268E+01 -.134E+01 -.884E+00 -.781E-04 0.114E-03 0.106E-03
0.198E+01 -.361E+02 -.199E+02 -.306E+01 0.379E+02 0.220E+02 0.115E+01 -.198E+01 -.208E+01 -.635E-04 0.198E-03 -.317E-04
0.139E+02 -.169E+02 0.407E+02 -.158E+02 0.169E+02 -.433E+02 0.193E+01 0.405E-01 0.236E+01 -.183E-04 0.155E-03 -.121E-03
-.326E+02 -.247E+02 0.164E+02 0.355E+02 0.257E+02 -.174E+02 -.280E+01 -.114E+01 0.864E+00 -.628E-04 0.940E-04 -.885E-04
-.295E+02 -.261E+02 0.883E+02 0.338E+02 0.272E+02 -.952E+02 -.427E+01 -.100E+01 0.704E+01 -.443E-03 -.810E-04 0.648E-03
-----------------------------------------------------------------------------------------------
-.373E+02 -.970E+00 0.187E+02 0.711E-13 -.142E-13 0.995E-13 0.373E+02 0.975E+00 -.187E+02 -.214E-02 -.376E-03 -.404E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70965 2.60552 4.89689 -0.023591 -0.019891 0.056291
5.88207 5.02594 5.18561 0.052598 -0.106734 0.056200
2.59202 3.65592 6.23214 0.082013 -0.063666 0.079348
1.71126 6.02127 5.27047 -0.153802 0.076433 -0.019628
3.24634 2.30899 5.58326 -0.061566 0.075634 0.083286
6.09022 3.46148 4.71989 0.091001 0.069480 0.030583
2.35863 5.24922 6.57803 0.116878 0.021695 0.011047
5.76335 6.54603 4.56360 -0.141555 0.408436 0.111918
3.39979 1.30698 6.68474 0.028770 0.053528 -0.146136
2.37417 1.81438 4.48184 -0.028390 -0.027738 0.064205
6.47609 3.41389 3.28539 -0.018865 0.001541 -0.087753
7.14778 2.87912 5.57633 0.051443 -0.071180 0.096014
1.35522 5.34839 7.66450 -0.078596 -0.005114 -0.076870
3.65009 5.88022 6.99279 -0.074946 -0.164696 -0.072692
5.20460 7.49714 5.57791 0.063414 -0.206102 -0.005701
4.81197 6.51492 3.41420 -0.002595 0.014267 -0.142279
7.09049 7.07145 4.14103 0.049620 -0.087255 -0.097999
2.23711 6.12430 4.46197 0.048166 0.031363 0.060167
-----------------------------------------------------------------------------------
total drift: 0.001554 0.004651 0.018363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3464835922 eV
energy without entropy= -90.3717282619 energy(sigma->0) = -90.35489848
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.219
2 1.236 2.969 0.005 4.211
3 1.232 2.984 0.004 4.220
4 1.243 2.950 0.010 4.203
5 0.670 0.952 0.311 1.933
6 0.672 0.962 0.311 1.945
7 0.673 0.959 0.300 1.932
8 0.687 0.982 0.204 1.873
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.952
User time (sec): 160.072
System time (sec): 0.880
Elapsed time (sec): 161.130
Maximum memory used (kb): 889848.
Average memory used (kb): N/A
Minor page faults: 153451
Major page faults: 0
Voluntary context switches: 3579