iterations/neb0_image01_iter112_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 01:42:13
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 0.243 0.473- 6 1.64 5 1.64
2 0.553 0.476 0.365- 6 1.64 8 1.64
3 0.331 0.380 0.661- 5 1.64 7 1.65
4 0.268 0.644 0.622- 18 0.96 7 1.66
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.725- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.532 0.639 0.372- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.255 0.326- 6 1.48
12 0.684 0.357 0.550- 6 1.49
13 0.118 0.491 0.748- 7 1.48
14 0.338 0.545 0.850- 7 1.49
15 0.390 0.672 0.341- 8 1.49
16 0.622 0.704 0.273- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.350 0.695 0.617- 4 0.96
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)
0.467273690 0.243379800 0.473463760
0.552820090 0.475704970 0.364749640
0.330988390 0.379799700 0.660673960
0.268283980 0.644451490 0.621684350
0.328085670 0.249712490 0.560668790
0.598449870 0.332390880 0.430059990
0.262425430 0.514863090 0.724973020
0.531839840 0.638700130 0.371626360
0.320405080 0.125972270 0.642930560
0.213280600 0.259366040 0.466182870
0.670575530 0.254971600 0.326030750
0.683527580 0.357252870 0.550089930
0.117936720 0.490572610 0.747857640
0.337534830 0.544713600 0.850070210
0.390063460 0.672456110 0.340611660
0.622308230 0.704400600 0.273147930
0.564035240 0.689157630 0.509303600
0.350251890 0.694652070 0.616932970
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)
0.46727369 0.24337980 0.47346376
0.55282009 0.47570497 0.36474964
0.33098839 0.37979970 0.66067396
0.26828398 0.64445149 0.62168435
0.32808567 0.24971249 0.56066879
0.59844987 0.33239088 0.43005999
0.26242543 0.51486309 0.72497302
0.53183984 0.63870013 0.37162636
0.32040508 0.12597227 0.64293056
0.21328060 0.25936604 0.46618287
0.67057553 0.25497160 0.32603075
0.68352758 0.35725287 0.55008993
0.11793672 0.49057261 0.74785764
0.33753483 0.54471360 0.85007021
0.39006346 0.67245611 0.34061166
0.62230823 0.70440060 0.27314793
0.56403524 0.68915763 0.50930360
0.35025189 0.69465207 0.61693297
position of ions in cartesian coordinates (Angst):
4.67273690 2.43379800 4.73463760
5.52820090 4.75704970 3.64749640
3.30988390 3.79799700 6.60673960
2.68283980 6.44451490 6.21684350
3.28085670 2.49712490 5.60668790
5.98449870 3.32390880 4.30059990
2.62425430 5.14863090 7.24973020
5.31839840 6.38700130 3.71626360
3.20405080 1.25972270 6.42930560
2.13280600 2.59366040 4.66182870
6.70575530 2.54971600 3.26030750
6.83527580 3.57252870 5.50089930
1.17936720 4.90572610 7.47857640
3.37534830 5.44713600 8.50070210
3.90063460 6.72456110 3.40611660
6.22308230 7.04400600 2.73147930
5.64035240 6.89157630 5.09303600
3.50251890 6.94652070 6.16932970
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4071 (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) : 0.3664205E+03 (-0.1429858E+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 = 866.60203778
-Hartree energ DENC = -2661.01843395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87160108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00524792
eigenvalues EBANDS = -271.75424909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.42052590 eV
energy without entropy = 366.42577381 energy(sigma->0) = 366.42227520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630347E+03 (-0.3497295E+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 = 866.60203778
-Hartree energ DENC = -2661.01843395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87160108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00288559
eigenvalues EBANDS = -634.79707160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.38583689 eV
energy without entropy = 3.38295131 energy(sigma->0) = 3.38487503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9907976E+02 (-0.9873480E+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 = 866.60203778
-Hartree energ DENC = -2661.01843395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87160108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033163
eigenvalues EBANDS = -733.89428247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69392794 eV
energy without entropy = -95.71425957 energy(sigma->0) = -95.70070515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4509434E+01 (-0.4499799E+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 = 866.60203778
-Hartree energ DENC = -2661.01843395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87160108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02638566
eigenvalues EBANDS = -738.40977048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20336193 eV
energy without entropy = -100.22974758 energy(sigma->0) = -100.21215715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9011509E-01 (-0.9006285E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6729667 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22193E+01
rms(prec ) = 0.27306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2661.01843395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87160108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02593693
eigenvalues EBANDS = -738.49943685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29347702 eV
energy without entropy = -100.31941395 energy(sigma->0) = -100.30212266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8616387E+01 (-0.3113752E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1087530 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01
rms(prec ) = 0.12993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2763.92402541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63656468
PAW double counting = 3101.79828703 -3040.21040542
entropy T*S EENTRO = 0.01807959
eigenvalues EBANDS = -632.23277980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67709036 eV
energy without entropy = -91.69516995 energy(sigma->0) = -91.68311689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8073167E+00 (-0.1821309E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0226144 magnetization
Broyden mixing:
rms(total) = 0.48374E+00 rms(broyden)= 0.48367E+00
rms(prec ) = 0.58962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1385 1.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2789.92876720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71659337
PAW double counting = 4718.17151036 -4656.69137857
entropy T*S EENTRO = 0.01665975
eigenvalues EBANDS = -607.39158029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86977361 eV
energy without entropy = -90.88643336 energy(sigma->0) = -90.87532686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3790426E+00 (-0.5546023E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0455768 magnetization
Broyden mixing:
rms(total) = 0.16769E+00 rms(broyden)= 0.16768E+00
rms(prec ) = 0.22782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2060 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2804.91797584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95825692
PAW double counting = 5432.08419868 -5370.60662329
entropy T*S EENTRO = 0.01602334
eigenvalues EBANDS = -593.26179976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49073098 eV
energy without entropy = -90.50675432 energy(sigma->0) = -90.49607209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8450860E-01 (-0.1352658E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0487970 magnetization
Broyden mixing:
rms(total) = 0.42629E-01 rms(broyden)= 0.42607E-01
rms(prec ) = 0.84457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
2.3760 1.1071 1.1071 1.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2820.91832662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99008847
PAW double counting = 5739.50668401 -5678.08507465
entropy T*S EENTRO = 0.01570265
eigenvalues EBANDS = -578.15248521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40622237 eV
energy without entropy = -90.42192502 energy(sigma->0) = -90.41145659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5206202E-02 (-0.4591901E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0378361 magnetization
Broyden mixing:
rms(total) = 0.31630E-01 rms(broyden)= 0.31616E-01
rms(prec ) = 0.53577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
2.2948 2.2948 0.9170 1.1217 1.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2829.64771586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35732083
PAW double counting = 5774.39468250 -5712.98745852
entropy T*S EENTRO = 0.01543855
eigenvalues EBANDS = -569.77047264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40101617 eV
energy without entropy = -90.41645472 energy(sigma->0) = -90.40616235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3951904E-02 (-0.6875509E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0403172 magnetization
Broyden mixing:
rms(total) = 0.13480E-01 rms(broyden)= 0.13478E-01
rms(prec ) = 0.31702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
2.6882 1.9222 1.0198 1.2178 1.2401 1.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2830.61343707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30520404
PAW double counting = 5721.26884334 -5659.82824339
entropy T*S EENTRO = 0.01530460
eigenvalues EBANDS = -568.78982856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40496808 eV
energy without entropy = -90.42027267 energy(sigma->0) = -90.41006961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3547138E-02 (-0.6763479E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0445549 magnetization
Broyden mixing:
rms(total) = 0.12803E-01 rms(broyden)= 0.12793E-01
rms(prec ) = 0.22746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.6864 2.5392 0.9483 1.1252 1.1252 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2833.03910774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37766833
PAW double counting = 5720.32153478 -5658.86836428
entropy T*S EENTRO = 0.01516403
eigenvalues EBANDS = -566.45259930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40851521 eV
energy without entropy = -90.42367924 energy(sigma->0) = -90.41356989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2606571E-02 (-0.1445488E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0433340 magnetization
Broyden mixing:
rms(total) = 0.75084E-02 rms(broyden)= 0.75073E-02
rms(prec ) = 0.14496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
3.3620 2.5209 2.0884 0.9331 1.0916 1.0916 1.0959 1.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2833.88767330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36450994
PAW double counting = 5702.18972110 -5640.73426454
entropy T*S EENTRO = 0.01517424
eigenvalues EBANDS = -565.59577820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41112178 eV
energy without entropy = -90.42629602 energy(sigma->0) = -90.41617986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3015653E-02 (-0.1423274E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0418566 magnetization
Broyden mixing:
rms(total) = 0.60325E-02 rms(broyden)= 0.60291E-02
rms(prec ) = 0.93568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
4.4054 2.4562 2.3874 1.1425 1.1425 1.0670 0.8941 0.9860 0.9860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.33681995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40024357
PAW double counting = 5712.47432386 -5651.01974971
entropy T*S EENTRO = 0.01512291
eigenvalues EBANDS = -564.18444709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41413744 eV
energy without entropy = -90.42926035 energy(sigma->0) = -90.41917841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1960127E-02 (-0.3631585E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0408563 magnetization
Broyden mixing:
rms(total) = 0.46513E-02 rms(broyden)= 0.46501E-02
rms(prec ) = 0.67854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7674
5.1056 2.6634 2.3466 1.0779 1.0779 1.3891 1.0722 1.0722 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.83517420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41347488
PAW double counting = 5716.68575346 -5655.23394278
entropy T*S EENTRO = 0.01508050
eigenvalues EBANDS = -563.69847839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41609756 eV
energy without entropy = -90.43117807 energy(sigma->0) = -90.42112440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1372191E-02 (-0.8573791E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0428804 magnetization
Broyden mixing:
rms(total) = 0.38175E-02 rms(broyden)= 0.38130E-02
rms(prec ) = 0.52489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
5.8999 3.0579 2.6304 1.7810 1.0187 1.0187 1.1465 1.1465 1.1237 0.9586
0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.75681445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39869706
PAW double counting = 5710.74060768 -5649.28423876
entropy T*S EENTRO = 0.01506449
eigenvalues EBANDS = -563.76797475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41746975 eV
energy without entropy = -90.43253425 energy(sigma->0) = -90.42249125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.8048495E-03 (-0.1852000E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0427569 magnetization
Broyden mixing:
rms(total) = 0.23061E-02 rms(broyden)= 0.23056E-02
rms(prec ) = 0.28980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
6.3635 3.0461 2.5041 2.0252 0.9968 0.9968 1.1359 1.1359 0.9887 0.9585
0.9585 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.83818787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39902096
PAW double counting = 5713.07903664 -5651.62326842
entropy T*S EENTRO = 0.01508000
eigenvalues EBANDS = -563.68714489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41827460 eV
energy without entropy = -90.43335461 energy(sigma->0) = -90.42330127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1346801E-03 (-0.4372314E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0427089 magnetization
Broyden mixing:
rms(total) = 0.14885E-02 rms(broyden)= 0.14882E-02
rms(prec ) = 0.19425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
6.6100 3.2405 2.4651 2.4651 1.6016 1.0268 1.0268 1.1672 1.1672 1.0743
1.0743 0.8748 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.79487620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39629461
PAW double counting = 5712.55109759 -5651.09495768
entropy T*S EENTRO = 0.01507633
eigenvalues EBANDS = -563.72823291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41840928 eV
energy without entropy = -90.43348561 energy(sigma->0) = -90.42343473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2557962E-03 (-0.6453866E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0422091 magnetization
Broyden mixing:
rms(total) = 0.60756E-03 rms(broyden)= 0.60646E-03
rms(prec ) = 0.81556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9177
7.2580 3.9983 2.6409 2.3119 1.6320 0.9945 0.9945 1.1086 1.1086 1.0795
1.0795 0.9488 0.8676 0.8247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.81060243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39757990
PAW double counting = 5714.91280854 -5653.45718049
entropy T*S EENTRO = 0.01507042
eigenvalues EBANDS = -563.71352999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41866508 eV
energy without entropy = -90.43373550 energy(sigma->0) = -90.42368855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2686989E-04 (-0.6186877E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0421804 magnetization
Broyden mixing:
rms(total) = 0.59203E-03 rms(broyden)= 0.59188E-03
rms(prec ) = 0.74046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8940
7.3852 4.0226 2.6496 2.2135 1.8687 1.0437 1.0437 1.0984 1.0984 1.1520
1.1520 0.9497 0.9497 0.9530 0.8304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.80686790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39737015
PAW double counting = 5714.89544636 -5653.43987212
entropy T*S EENTRO = 0.01507262
eigenvalues EBANDS = -563.71703002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41869195 eV
energy without entropy = -90.43376457 energy(sigma->0) = -90.42371616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.3478905E-04 (-0.7924145E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0422044 magnetization
Broyden mixing:
rms(total) = 0.54106E-03 rms(broyden)= 0.54087E-03
rms(prec ) = 0.67974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9540
7.6636 4.5791 2.7852 2.6196 2.0995 1.0290 1.0290 1.1482 1.1482 1.3042
1.1564 1.1564 0.9202 0.9202 0.8875 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.80935763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39783404
PAW double counting = 5714.35436701 -5652.89896661
entropy T*S EENTRO = 0.01507574
eigenvalues EBANDS = -563.71486826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41872674 eV
energy without entropy = -90.43380248 energy(sigma->0) = -90.42375199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2323815E-04 (-0.3868129E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0422126 magnetization
Broyden mixing:
rms(total) = 0.40056E-03 rms(broyden)= 0.40053E-03
rms(prec ) = 0.50509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
7.7528 4.5793 2.7371 2.7371 2.1467 1.6716 1.0093 1.0093 1.0938 1.0938
1.0950 1.0950 0.9357 0.9357 0.8925 0.8417 0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.79843362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39734574
PAW double counting = 5713.73653493 -5652.28112198
entropy T*S EENTRO = 0.01507531
eigenvalues EBANDS = -563.72533932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41874998 eV
energy without entropy = -90.43382529 energy(sigma->0) = -90.42377508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2763581E-05 (-0.3571558E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0422126 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.60203778
-Hartree energ DENC = -2835.79003414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39681291
PAW double counting = 5713.47589337 -5652.02033493
entropy T*S EENTRO = 0.01507289
eigenvalues EBANDS = -563.73335181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41875274 eV
energy without entropy = -90.43382563 energy(sigma->0) = -90.42377704
--------------------------------------------------------------------------------------------------------
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 -79.6539 2 -79.7202 3 -79.6932 4 -79.6253 5 -93.1189
6 -93.1039 7 -93.0062 8 -92.8450 9 -39.6499 10 -39.6361
11 -39.6384 12 -39.6276 13 -39.6598 14 -39.6405 15 -39.7297
16 -39.7738 17 -39.8735 18 -44.0322
E-fermi : -5.7883 XC(G=0): -2.6528 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2271 2.00000
2 -24.0234 2.00000
3 -23.6875 2.00000
4 -23.3450 2.00000
5 -14.0803 2.00000
6 -13.4500 2.00000
7 -12.6023 2.00000
8 -11.5864 2.00000
9 -10.5690 2.00000
10 -9.7772 2.00000
11 -9.4468 2.00000
12 -9.3207 2.00000
13 -9.0021 2.00000
14 -8.6223 2.00000
15 -8.4647 2.00000
16 -8.2108 2.00000
17 -7.8992 2.00000
18 -7.7218 2.00000
19 -7.1125 2.00000
20 -6.9353 2.00000
21 -6.7001 2.00000
22 -6.5598 2.00000
23 -6.3431 2.00062
24 -6.2158 2.01001
25 -5.9530 1.99157
26 0.0057 0.00000
27 0.0319 0.00000
28 0.5535 0.00000
29 0.6401 0.00000
30 0.7131 0.00000
31 1.1300 0.00000
32 1.3836 0.00000
33 1.5198 0.00000
34 1.6305 0.00000
35 1.6798 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2276 2.00000
2 -24.0240 2.00000
3 -23.6879 2.00000
4 -23.3455 2.00000
5 -14.0806 2.00000
6 -13.4503 2.00000
7 -12.6028 2.00000
8 -11.5868 2.00000
9 -10.5686 2.00000
10 -9.7771 2.00000
11 -9.4490 2.00000
12 -9.3214 2.00000
13 -9.0020 2.00000
14 -8.6228 2.00000
15 -8.4645 2.00000
16 -8.2107 2.00000
17 -7.9003 2.00000
18 -7.7223 2.00000
19 -7.1151 2.00000
20 -6.9369 2.00000
21 -6.7008 2.00000
22 -6.5607 2.00000
23 -6.3454 2.00059
24 -6.2116 2.01079
25 -5.9569 2.00049
26 0.0306 0.00000
27 0.1475 0.00000
28 0.5638 0.00000
29 0.6681 0.00000
30 0.7608 0.00000
31 0.9369 0.00000
32 1.2809 0.00000
33 1.4451 0.00000
34 1.6544 0.00000
35 1.6932 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2276 2.00000
2 -24.0240 2.00000
3 -23.6879 2.00000
4 -23.3455 2.00000
5 -14.0801 2.00000
6 -13.4500 2.00000
7 -12.6042 2.00000
8 -11.5871 2.00000
9 -10.5666 2.00000
10 -9.7775 2.00000
11 -9.4469 2.00000
12 -9.3231 2.00000
13 -9.0017 2.00000
14 -8.6214 2.00000
15 -8.4687 2.00000
16 -8.2128 2.00000
17 -7.9025 2.00000
18 -7.7218 2.00000
19 -7.1114 2.00000
20 -6.9371 2.00000
21 -6.7006 2.00000
22 -6.5619 2.00000
23 -6.3406 2.00067
24 -6.2164 2.00990
25 -5.9474 1.97763
26 0.0264 0.00000
27 0.0383 0.00000
28 0.5035 0.00000
29 0.6604 0.00000
30 0.9433 0.00000
31 0.9800 0.00000
32 1.1134 0.00000
33 1.4850 0.00000
34 1.5728 0.00000
35 1.7124 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2277 2.00000
2 -24.0239 2.00000
3 -23.6879 2.00000
4 -23.3454 2.00000
5 -14.0807 2.00000
6 -13.4501 2.00000
7 -12.6028 2.00000
8 -11.5871 2.00000
9 -10.5688 2.00000
10 -9.7779 2.00000
11 -9.4483 2.00000
12 -9.3213 2.00000
13 -9.0014 2.00000
14 -8.6217 2.00000
15 -8.4651 2.00000
16 -8.2120 2.00000
17 -7.9002 2.00000
18 -7.7225 2.00000
19 -7.1143 2.00000
20 -6.9339 2.00000
21 -6.7006 2.00000
22 -6.5604 2.00000
23 -6.3455 2.00059
24 -6.2167 2.00984
25 -5.9541 1.99414
26 0.0297 0.00000
27 0.1570 0.00000
28 0.4735 0.00000
29 0.6915 0.00000
30 0.7655 0.00000
31 1.0083 0.00000
32 1.2303 0.00000
33 1.4130 0.00000
34 1.5976 0.00000
35 1.7104 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2276 2.00000
2 -24.0240 2.00000
3 -23.6880 2.00000
4 -23.3454 2.00000
5 -14.0801 2.00000
6 -13.4500 2.00000
7 -12.6043 2.00000
8 -11.5868 2.00000
9 -10.5659 2.00000
10 -9.7770 2.00000
11 -9.4488 2.00000
12 -9.3233 2.00000
13 -9.0011 2.00000
14 -8.6213 2.00000
15 -8.4682 2.00000
16 -8.2120 2.00000
17 -7.9030 2.00000
18 -7.7216 2.00000
19 -7.1134 2.00000
20 -6.9378 2.00000
21 -6.7004 2.00000
22 -6.5622 2.00000
23 -6.3423 2.00064
24 -6.2112 2.01086
25 -5.9506 1.98593
26 0.0398 0.00000
27 0.1240 0.00000
28 0.5880 0.00000
29 0.7066 0.00000
30 0.8365 0.00000
31 1.0264 0.00000
32 1.2010 0.00000
33 1.2957 0.00000
34 1.5300 0.00000
35 1.5620 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2275 2.00000
2 -24.0239 2.00000
3 -23.6879 2.00000
4 -23.3456 2.00000
5 -14.0802 2.00000
6 -13.4498 2.00000
7 -12.6044 2.00000
8 -11.5872 2.00000
9 -10.5661 2.00000
10 -9.7779 2.00000
11 -9.4480 2.00000
12 -9.3233 2.00000
13 -9.0006 2.00000
14 -8.6203 2.00000
15 -8.4688 2.00000
16 -8.2133 2.00000
17 -7.9030 2.00000
18 -7.7220 2.00000
19 -7.1123 2.00000
20 -6.9349 2.00000
21 -6.7003 2.00000
22 -6.5620 2.00000
23 -6.3422 2.00064
24 -6.2164 2.00989
25 -5.9472 1.97719
26 0.0793 0.00000
27 0.1024 0.00000
28 0.5044 0.00000
29 0.6956 0.00000
30 0.8213 0.00000
31 1.0229 0.00000
32 1.1431 0.00000
33 1.3574 0.00000
34 1.4827 0.00000
35 1.7379 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2275 2.00000
2 -24.0239 2.00000
3 -23.6878 2.00000
4 -23.3455 2.00000
5 -14.0806 2.00000
6 -13.4500 2.00000
7 -12.6030 2.00000
8 -11.5869 2.00000
9 -10.5680 2.00000
10 -9.7773 2.00000
11 -9.4499 2.00000
12 -9.3215 2.00000
13 -9.0009 2.00000
14 -8.6215 2.00000
15 -8.4646 2.00000
16 -8.2113 2.00000
17 -7.9008 2.00000
18 -7.7224 2.00000
19 -7.1162 2.00000
20 -6.9347 2.00000
21 -6.7002 2.00000
22 -6.5609 2.00000
23 -6.3471 2.00056
24 -6.2116 2.01078
25 -5.9570 2.00072
26 0.0422 0.00000
27 0.2468 0.00000
28 0.6073 0.00000
29 0.6674 0.00000
30 0.8268 0.00000
31 0.9745 0.00000
32 1.1937 0.00000
33 1.2868 0.00000
34 1.4327 0.00000
35 1.5729 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2272 2.00000
2 -24.0235 2.00000
3 -23.6875 2.00000
4 -23.3451 2.00000
5 -14.0800 2.00000
6 -13.4496 2.00000
7 -12.6041 2.00000
8 -11.5866 2.00000
9 -10.5652 2.00000
10 -9.7770 2.00000
11 -9.4494 2.00000
12 -9.3232 2.00000
13 -8.9996 2.00000
14 -8.6197 2.00000
15 -8.4678 2.00000
16 -8.2122 2.00000
17 -7.9031 2.00000
18 -7.7214 2.00000
19 -7.1138 2.00000
20 -6.9350 2.00000
21 -6.6994 2.00000
22 -6.5621 2.00000
23 -6.3432 2.00062
24 -6.2107 2.01095
25 -5.9500 1.98437
26 0.0849 0.00000
27 0.1819 0.00000
28 0.5824 0.00000
29 0.6428 0.00000
30 0.9364 0.00000
31 1.1074 0.00000
32 1.1611 0.00000
33 1.3039 0.00000
34 1.4832 0.00000
35 1.5562 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
13.673 -16.753 -0.045 -0.021 0.004 0.057 0.027 -0.005
-16.753 20.557 0.057 0.027 -0.005 -0.072 -0.034 0.006
-0.045 0.057 -10.243 0.011 -0.037 12.652 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.061 -0.015 12.654 -0.081
0.004 -0.005 -0.037 0.061 -10.339 0.049 -0.081 12.780
0.057 -0.072 12.652 -0.015 0.049 -15.546 0.020 -0.066
0.027 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.006 0.049 -0.081 12.780 -0.066 0.109 -15.719
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.157 0.072 -0.013 0.064 0.029 -0.005
0.572 0.140 0.147 0.069 -0.013 0.029 0.013 -0.002
0.157 0.147 2.269 -0.022 0.072 0.281 -0.015 0.050
0.072 0.069 -0.022 2.287 -0.120 -0.015 0.286 -0.083
-0.013 -0.013 0.072 -0.120 2.460 0.050 -0.084 0.412
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.412 0.014 -0.023 0.077
------------------------ 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 6.19839 969.72902 -109.32744 -58.87410 -34.97214 -584.75260
Hartree 735.50956 1395.09455 705.20240 -59.54258 -17.47181 -424.37891
E(xc) -204.14959 -203.49709 -204.45919 0.06674 -0.02242 -0.30266
Local -1317.01212 -2918.29429 -1192.70746 126.43060 50.32193 997.15545
n-local 17.03486 16.33086 15.89922 0.44350 -0.57516 -0.23766
augment 6.94544 6.50922 8.29143 -0.61166 0.19949 0.44751
Kinetic 745.26252 723.46724 766.44445 -7.64082 2.55741 11.82216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6778835 -3.1274381 -3.1235393 0.2716866 0.0373028 -0.2467013
in kB -4.2904442 -5.0107104 -5.0044638 0.4352901 0.0597657 -0.3952592
external PRESSURE = -4.7685395 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.183E+03 0.611E+02 0.328E+02 -.201E+03 -.697E+02 -.164E+01 0.185E+02 0.868E+01 -.147E-03 -.258E-03 0.195E-03
-.583E+02 -.420E+02 0.136E+03 0.536E+02 0.376E+02 -.150E+03 0.476E+01 0.443E+01 0.147E+02 0.476E-03 0.299E-03 -.181E-03
0.130E+02 0.478E+02 -.125E+03 0.759E+00 -.485E+02 0.133E+03 -.138E+02 0.680E+00 -.756E+01 -.604E-03 -.331E-03 0.459E-04
0.111E+03 -.156E+03 0.238E+02 -.146E+03 0.160E+03 -.417E+02 0.337E+02 -.437E+01 0.180E+02 -.751E-03 0.764E-03 0.267E-03
0.116E+03 0.132E+03 -.156E+01 -.119E+03 -.134E+03 0.123E+01 0.276E+01 0.220E+01 0.306E+00 -.718E-03 -.846E-03 -.581E-05
-.161E+03 0.635E+02 0.175E+02 0.165E+03 -.646E+02 -.169E+02 -.359E+01 0.109E+01 -.568E+00 0.696E-03 -.148E-03 0.454E-04
0.795E+02 -.262E+02 -.146E+03 -.811E+02 0.275E+02 0.149E+03 0.160E+01 -.122E+01 -.301E+01 -.532E-03 0.121E-02 0.752E-04
-.205E+02 -.144E+03 0.434E+02 0.199E+02 0.148E+03 -.435E+02 0.650E+00 -.333E+01 0.113E+00 -.578E-04 0.616E-03 -.373E-04
0.115E+02 0.428E+02 -.251E+02 -.116E+02 -.454E+02 0.268E+02 0.163E+00 0.264E+01 -.176E+01 -.789E-04 -.953E-04 0.212E-04
0.441E+02 0.127E+02 0.284E+02 -.465E+02 -.125E+02 -.304E+02 0.242E+01 -.196E+00 0.202E+01 -.495E-04 -.670E-04 0.622E-04
-.335E+02 0.276E+02 0.326E+02 0.350E+02 -.292E+02 -.349E+02 -.156E+01 0.168E+01 0.226E+01 0.578E-04 -.555E-04 -.315E-04
-.418E+02 0.121E+01 -.315E+02 0.436E+02 -.683E+00 0.340E+02 -.179E+01 -.507E+00 -.252E+01 0.853E-04 -.140E-04 0.444E-04
0.479E+02 0.320E+01 -.206E+02 -.511E+02 -.371E+01 0.211E+02 0.313E+01 0.507E+00 -.497E+00 -.344E-04 0.440E-04 0.176E-04
-.124E+02 -.120E+02 -.465E+02 0.140E+02 0.127E+02 0.492E+02 -.158E+01 -.624E+00 -.265E+01 -.230E-04 0.805E-04 0.683E-04
0.298E+02 -.234E+02 0.229E+02 -.328E+02 0.241E+02 -.236E+02 0.301E+01 -.703E+00 0.643E+00 0.379E-04 0.572E-04 -.130E-05
-.248E+02 -.267E+02 0.284E+02 0.267E+02 0.281E+02 -.304E+02 -.190E+01 -.138E+01 0.207E+01 -.309E-04 0.451E-04 -.368E-05
-.209E+02 -.288E+02 -.245E+02 0.216E+02 0.299E+02 0.273E+02 -.708E+00 -.101E+01 -.272E+01 -.177E-04 0.650E-04 -.527E-05
-.668E+02 -.677E+02 -.755E+00 0.744E+02 0.726E+02 0.124E+00 -.716E+01 -.463E+01 0.589E+00 -.521E-03 -.181E-03 0.632E-04
-----------------------------------------------------------------------------------------------
-.185E+02 -.137E+02 -.281E+02 0.568E-13 0.568E-13 -.349E-13 0.185E+02 0.137E+02 0.281E+02 -.221E-02 0.119E-02 0.639E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67274 2.43380 4.73464 -0.001560 0.036781 0.025024
5.52820 4.75705 3.64750 0.013217 -0.002383 -0.011799
3.30988 3.79800 6.60674 -0.009615 0.012576 0.020885
2.68284 6.44451 6.21684 -0.381891 -0.356606 0.148785
3.28086 2.49712 5.60669 0.008571 -0.030689 -0.023224
5.98450 3.32391 4.30060 -0.006381 -0.010113 -0.011260
2.62425 5.14863 7.24973 0.014955 0.104509 -0.086504
5.31840 6.38700 3.71626 -0.012397 0.004409 -0.000031
3.20405 1.25972 6.42931 0.006327 0.010238 -0.004649
2.13281 2.59366 4.66183 -0.005170 0.015695 0.018161
6.70576 2.54972 3.26031 0.006568 -0.003929 -0.007458
6.83528 3.57253 5.50090 -0.019569 0.022361 -0.013926
1.17937 4.90573 7.47858 -0.040314 -0.005798 0.011424
3.37535 5.44714 8.50070 -0.006503 -0.015069 0.003999
3.90063 6.72456 3.40612 0.022053 -0.018330 -0.025555
6.22308 7.04401 2.73148 0.022451 0.003081 0.014222
5.64035 6.89158 5.09304 -0.003666 0.000035 -0.015683
3.50252 6.94652 6.16933 0.392922 0.233231 -0.042411
-----------------------------------------------------------------------------------
total drift: 0.003030 0.014710 0.003169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4187527412 eV
energy without entropy= -90.4338256336 energy(sigma->0) = -90.42377704
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.232 2.979 0.005 4.215
3 1.235 2.977 0.004 4.216
4 1.246 2.947 0.011 4.204
5 0.671 0.956 0.306 1.934
6 0.671 0.957 0.308 1.935
7 0.674 0.960 0.298 1.932
8 0.686 0.977 0.205 1.869
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 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.651
User time (sec): 159.795
System time (sec): 0.856
Elapsed time (sec): 160.785
Maximum memory used (kb): 885000.
Average memory used (kb): N/A
Minor page faults: 178973
Major page faults: 0
Voluntary context switches: 2407