iterations/neb0_image08_iter37_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:11:32
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 0.218 0.488- 6 1.63 5 1.64
2 0.553 0.457 0.400- 8 1.64 6 1.64
3 0.332 0.356 0.672- 5 1.63 7 1.65
4 0.366 0.588 0.541- 7 1.65 8 1.65
5 0.334 0.222 0.579- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.601 0.306 0.443- 11 1.48 12 1.48 1 1.63 2 1.64
7 0.297 0.517 0.673- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.504 0.604 0.453- 16 1.50 17 1.51 2 1.64 4 1.65
9 0.335 0.107 0.671- 5 1.48
10 0.217 0.222 0.488- 5 1.48
11 0.662 0.239 0.327- 6 1.48
12 0.698 0.319 0.555- 6 1.48
13 0.149 0.533 0.673- 7 1.49
14 0.348 0.570 0.802- 7 1.48
15 0.332 0.836 0.414- 18 0.77
16 0.487 0.679 0.324- 8 1.50
17 0.606 0.673 0.539- 8 1.51
18 0.320 0.824 0.489- 15 0.77
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)
0.470766320 0.218199790 0.488239310
0.552819570 0.457192390 0.400424550
0.331970030 0.356317760 0.671527910
0.365532760 0.588296370 0.541431400
0.334130820 0.222368690 0.578998810
0.600987560 0.305834940 0.443177680
0.296804740 0.517241830 0.673115210
0.503601190 0.604200340 0.452524100
0.335243510 0.106907780 0.670845750
0.217049300 0.221847500 0.487871620
0.661771610 0.238537950 0.326814710
0.697935900 0.319104860 0.554537490
0.149129890 0.533473820 0.673185510
0.347649200 0.570497620 0.802055400
0.332390720 0.836150240 0.414364000
0.487019550 0.679438190 0.323861810
0.605623960 0.673345450 0.539106060
0.319659500 0.823562450 0.488976690
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)
0.47076632 0.21819979 0.48823931
0.55281957 0.45719239 0.40042455
0.33197003 0.35631776 0.67152791
0.36553276 0.58829637 0.54143140
0.33413082 0.22236869 0.57899881
0.60098756 0.30583494 0.44317768
0.29680474 0.51724183 0.67311521
0.50360119 0.60420034 0.45252410
0.33524351 0.10690778 0.67084575
0.21704930 0.22184750 0.48787162
0.66177161 0.23853795 0.32681471
0.69793590 0.31910486 0.55453749
0.14912989 0.53347382 0.67318551
0.34764920 0.57049762 0.80205540
0.33239072 0.83615024 0.41436400
0.48701955 0.67943819 0.32386181
0.60562396 0.67334545 0.53910606
0.31965950 0.82356245 0.48897669
position of ions in cartesian coordinates (Angst):
4.70766320 2.18199790 4.88239310
5.52819570 4.57192390 4.00424550
3.31970030 3.56317760 6.71527910
3.65532760 5.88296370 5.41431400
3.34130820 2.22368690 5.78998810
6.00987560 3.05834940 4.43177680
2.96804740 5.17241830 6.73115210
5.03601190 6.04200340 4.52524100
3.35243510 1.06907780 6.70845750
2.17049300 2.21847500 4.87871620
6.61771610 2.38537950 3.26814710
6.97935900 3.19104860 5.54537490
1.49129890 5.33473820 6.73185510
3.47649200 5.70497620 8.02055400
3.32390720 8.36150240 4.14364000
4.87019550 6.79438190 3.23861810
6.05623960 6.73345450 5.39106060
3.19659500 8.23562450 4.88976690
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4064 (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) : 0.3766283E+03 (-0.1428474E+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 = 1110.37225153
-Hartree energ DENC = -2900.23324743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25887217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00847736
eigenvalues EBANDS = -266.50287687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.62829475 eV
energy without entropy = 376.61981739 energy(sigma->0) = 376.62546896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3728752E+03 (-0.3590089E+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 = 1110.37225153
-Hartree energ DENC = -2900.23324743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25887217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00545616
eigenvalues EBANDS = -639.37506177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75308865 eV
energy without entropy = 3.74763249 energy(sigma->0) = 3.75126993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1003268E+03 (-0.9999949E+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 = 1110.37225153
-Hartree energ DENC = -2900.23324743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25887217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01431852
eigenvalues EBANDS = -739.71074101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.57372823 eV
energy without entropy = -96.58804675 energy(sigma->0) = -96.57850107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4482651E+01 (-0.4472052E+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 = 1110.37225153
-Hartree energ DENC = -2900.23324743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25887217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01721195
eigenvalues EBANDS = -744.19628549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05637928 eV
energy without entropy = -101.07359123 energy(sigma->0) = -101.06211660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8752647E-01 (-0.8749014E-01)
number of electron 50.0000083 magnetization
augmentation part 2.7009424 magnetization
Broyden mixing:
rms(total) = 0.22787E+01 rms(broyden)= 0.22778E+01
rms(prec ) = 0.27798E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -2900.23324743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25887217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01691968
eigenvalues EBANDS = -744.28351969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14390575 eV
energy without entropy = -101.16082543 energy(sigma->0) = -101.14954564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8654652E+01 (-0.3069087E+01)
number of electron 50.0000069 magnetization
augmentation part 2.1350002 magnetization
Broyden mixing:
rms(total) = 0.11942E+01 rms(broyden)= 0.11939E+01
rms(prec ) = 0.13261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3002.21160689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06042450
PAW double counting = 3172.73922702 -3111.13657162
entropy T*S EENTRO = 0.01808600
eigenvalues EBANDS = -638.96621565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48925391 eV
energy without entropy = -92.50733991 energy(sigma->0) = -92.49528258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8681332E+00 (-0.1705246E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0462757 magnetization
Broyden mixing:
rms(total) = 0.48034E+00 rms(broyden)= 0.48027E+00
rms(prec ) = 0.58440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1156 1.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3029.17785013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24971605
PAW double counting = 4921.38608317 -4859.91937074
entropy T*S EENTRO = 0.01606678
eigenvalues EBANDS = -613.18316859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62112074 eV
energy without entropy = -91.63718752 energy(sigma->0) = -91.62647633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3760445E+00 (-0.5478461E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0661422 magnetization
Broyden mixing:
rms(total) = 0.16450E+00 rms(broyden)= 0.16449E+00
rms(prec ) = 0.22419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1939 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3044.83702118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53347919
PAW double counting = 5694.95525688 -5633.49840148
entropy T*S EENTRO = 0.01468125
eigenvalues EBANDS = -598.42047361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24507622 eV
energy without entropy = -91.25975747 energy(sigma->0) = -91.24996997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8430689E-01 (-0.1313086E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0684591 magnetization
Broyden mixing:
rms(total) = 0.42690E-01 rms(broyden)= 0.42668E-01
rms(prec ) = 0.86709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
2.4266 1.0979 1.0979 1.6514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3060.76922038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53378477
PAW double counting = 6006.74937566 -5945.34654704
entropy T*S EENTRO = 0.01456746
eigenvalues EBANDS = -583.35013252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16076933 eV
energy without entropy = -91.17533678 energy(sigma->0) = -91.16562515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9472976E-02 (-0.4317905E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0582225 magnetization
Broyden mixing:
rms(total) = 0.29931E-01 rms(broyden)= 0.29919E-01
rms(prec ) = 0.53917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.4891 2.4891 0.9544 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3070.53260604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91506537
PAW double counting = 6024.43442482 -5963.04657835
entropy T*S EENTRO = 0.01486649
eigenvalues EBANDS = -573.94387137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15129635 eV
energy without entropy = -91.16616284 energy(sigma->0) = -91.15625185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4515463E-02 (-0.1240963E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0652302 magnetization
Broyden mixing:
rms(total) = 0.14855E-01 rms(broyden)= 0.14848E-01
rms(prec ) = 0.30499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6145
2.6979 2.1672 1.5447 0.9517 1.1627 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3072.18554119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83446966
PAW double counting = 5939.60701965 -5878.17188480
entropy T*S EENTRO = 0.01484512
eigenvalues EBANDS = -572.26212298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15581181 eV
energy without entropy = -91.17065693 energy(sigma->0) = -91.16076019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2593590E-02 (-0.2280357E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0648589 magnetization
Broyden mixing:
rms(total) = 0.10245E-01 rms(broyden)= 0.10244E-01
rms(prec ) = 0.19916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7826
3.6207 2.5528 1.9912 0.9602 1.0458 1.1535 1.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3074.89689836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92902430
PAW double counting = 5958.70539745 -5897.26980855
entropy T*S EENTRO = 0.01479332
eigenvalues EBANDS = -569.64831629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15840540 eV
energy without entropy = -91.17319873 energy(sigma->0) = -91.16333651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4173290E-02 (-0.1974695E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0627037 magnetization
Broyden mixing:
rms(total) = 0.51235E-02 rms(broyden)= 0.51198E-02
rms(prec ) = 0.96199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7328
3.8375 2.4644 2.1464 0.9349 1.1180 1.1180 1.1214 1.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3076.91645406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95461106
PAW double counting = 5957.50510995 -5896.06743481
entropy T*S EENTRO = 0.01480526
eigenvalues EBANDS = -567.66061883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16257869 eV
energy without entropy = -91.17738396 energy(sigma->0) = -91.16751378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2472093E-02 (-0.4346275E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0635043 magnetization
Broyden mixing:
rms(total) = 0.30273E-02 rms(broyden)= 0.30262E-02
rms(prec ) = 0.61357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
5.4755 2.6685 2.4164 0.9260 1.3102 1.1783 1.1783 1.1225 1.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.24344816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95345971
PAW double counting = 5959.15581416 -5897.71731613
entropy T*S EENTRO = 0.01484440
eigenvalues EBANDS = -567.33580749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16505079 eV
energy without entropy = -91.17989519 energy(sigma->0) = -91.16999892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2612976E-02 (-0.4398706E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0624037 magnetization
Broyden mixing:
rms(total) = 0.32867E-02 rms(broyden)= 0.32852E-02
rms(prec ) = 0.46667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8921
5.8821 2.6750 2.4270 1.7729 0.9541 0.9541 1.0957 1.0957 1.0325 1.0325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.70116126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96205255
PAW double counting = 5965.66526848 -5904.23120385
entropy T*S EENTRO = 0.01485616
eigenvalues EBANDS = -566.88487857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16766376 eV
energy without entropy = -91.18251992 energy(sigma->0) = -91.17261582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8462081E-03 (-0.1049168E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0628707 magnetization
Broyden mixing:
rms(total) = 0.10906E-02 rms(broyden)= 0.10898E-02
rms(prec ) = 0.21809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
6.8481 3.1785 2.5477 1.9543 1.2276 0.9531 0.9531 1.1613 1.1613 1.1062
1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.62953788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95330074
PAW double counting = 5961.58342079 -5900.14750467
entropy T*S EENTRO = 0.01484171
eigenvalues EBANDS = -566.95043339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16850997 eV
energy without entropy = -91.18335168 energy(sigma->0) = -91.17345721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.8379946E-03 (-0.1377622E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0631828 magnetization
Broyden mixing:
rms(total) = 0.16340E-02 rms(broyden)= 0.16334E-02
rms(prec ) = 0.21276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0009
7.0857 3.4068 2.4735 2.2595 1.5898 1.0586 1.0586 1.1243 1.1243 0.9667
0.9667 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.53797539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94734471
PAW double counting = 5960.40278973 -5898.96603392
entropy T*S EENTRO = 0.01482490
eigenvalues EBANDS = -567.03770071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16934797 eV
energy without entropy = -91.18417287 energy(sigma->0) = -91.17428960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1870930E-03 (-0.2289992E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0631695 magnetization
Broyden mixing:
rms(total) = 0.95932E-03 rms(broyden)= 0.95910E-03
rms(prec ) = 0.12117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9785
7.2352 3.5223 2.4722 2.4722 1.1171 1.1171 1.4275 1.1313 1.1313 1.1442
1.1442 0.9026 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.50466672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94561249
PAW double counting = 5959.56563051 -5898.12849871
entropy T*S EENTRO = 0.01483429
eigenvalues EBANDS = -567.06984964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16953506 eV
energy without entropy = -91.18436935 energy(sigma->0) = -91.17447982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.8408590E-04 (-0.2194439E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0630984 magnetization
Broyden mixing:
rms(total) = 0.60693E-03 rms(broyden)= 0.60654E-03
rms(prec ) = 0.78185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
7.5464 4.2370 2.6493 2.2974 1.8125 1.1012 1.1012 1.1834 1.1834 1.1560
1.1560 0.9526 0.8787 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.50834235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94600534
PAW double counting = 5959.91154521 -5898.47441237
entropy T*S EENTRO = 0.01484216
eigenvalues EBANDS = -567.06665986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16961914 eV
energy without entropy = -91.18446130 energy(sigma->0) = -91.17456653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4297314E-04 (-0.7433646E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0629484 magnetization
Broyden mixing:
rms(total) = 0.36540E-03 rms(broyden)= 0.36521E-03
rms(prec ) = 0.47228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9716
7.6168 4.5035 2.6574 2.5091 1.8897 1.0690 1.0690 1.1449 1.1449 1.0916
1.0916 0.9219 0.9530 0.9561 0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.53341163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94793115
PAW double counting = 5960.95184438 -5899.51510397
entropy T*S EENTRO = 0.01484210
eigenvalues EBANDS = -567.04316687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16966212 eV
energy without entropy = -91.18450422 energy(sigma->0) = -91.17460948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1707752E-04 (-0.2434202E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0628936 magnetization
Broyden mixing:
rms(total) = 0.23578E-03 rms(broyden)= 0.23570E-03
rms(prec ) = 0.30137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
7.7523 4.7661 2.7394 2.6123 1.9236 1.1646 1.1646 1.4530 1.1472 1.1472
1.1175 1.1175 0.9467 0.9467 0.8950 0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.52978745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94781118
PAW double counting = 5960.63710421 -5899.20034170
entropy T*S EENTRO = 0.01483849
eigenvalues EBANDS = -567.04670664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16967919 eV
energy without entropy = -91.18451768 energy(sigma->0) = -91.17462536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.1405753E-04 (-0.2424859E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0629109 magnetization
Broyden mixing:
rms(total) = 0.10537E-03 rms(broyden)= 0.10525E-03
rms(prec ) = 0.13926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.9474 5.0132 3.0724 2.7203 2.2552 1.8249 1.1183 1.1183 1.1512 1.1512
0.9600 0.9600 1.0946 1.0946 0.9286 0.9286 0.8427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.52559796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94765431
PAW double counting = 5960.37210643 -5898.93534664
entropy T*S EENTRO = 0.01483564
eigenvalues EBANDS = -567.05074776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16969325 eV
energy without entropy = -91.18452889 energy(sigma->0) = -91.17463847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3444096E-05 (-0.8655107E-07)
number of electron 50.0000068 magnetization
augmentation part 2.0629109 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37225153
-Hartree energ DENC = -3077.52639509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94768075
PAW double counting = 5960.32578823 -5898.88907436
entropy T*S EENTRO = 0.01483547
eigenvalues EBANDS = -567.04993443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16969670 eV
energy without entropy = -91.18453217 energy(sigma->0) = -91.17464185
--------------------------------------------------------------------------------------------------------
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 -79.6680 2 -79.6731 3 -79.7239 4 -79.8216 5 -93.0576
6 -93.0739 7 -93.2156 8 -93.1947 9 -39.6685 10 -39.6738
11 -39.7264 12 -39.6614 13 -39.7333 14 -39.7180 15 -40.2854
16 -39.5929 17 -39.6188 18 -40.3106
E-fermi : -5.7420 XC(G=0): -2.5862 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3818 2.00000
2 -23.8459 2.00000
3 -23.8099 2.00000
4 -23.2531 2.00000
5 -14.2937 2.00000
6 -13.0534 2.00000
7 -13.0390 2.00000
8 -11.0407 2.00000
9 -10.3687 2.00000
10 -9.7643 2.00000
11 -9.5540 2.00000
12 -9.2555 2.00000
13 -9.2233 2.00000
14 -8.9200 2.00000
15 -8.6973 2.00000
16 -8.4642 2.00000
17 -8.0992 2.00000
18 -7.7001 2.00000
19 -7.5896 2.00000
20 -7.1538 2.00000
21 -6.8960 2.00000
22 -6.7837 2.00000
23 -6.2235 2.00347
24 -6.1943 2.00629
25 -5.9054 1.98852
26 0.1893 0.00000
27 0.3709 0.00000
28 0.4574 0.00000
29 0.6354 0.00000
30 0.7333 0.00000
31 1.3067 0.00000
32 1.3927 0.00000
33 1.4749 0.00000
34 1.5382 0.00000
35 1.7583 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3822 2.00000
2 -23.8463 2.00000
3 -23.8104 2.00000
4 -23.2537 2.00000
5 -14.2939 2.00000
6 -13.0539 2.00000
7 -13.0392 2.00000
8 -11.0413 2.00000
9 -10.3673 2.00000
10 -9.7660 2.00000
11 -9.5541 2.00000
12 -9.2567 2.00000
13 -9.2239 2.00000
14 -8.9201 2.00000
15 -8.6974 2.00000
16 -8.4648 2.00000
17 -8.0997 2.00000
18 -7.7009 2.00000
19 -7.5904 2.00000
20 -7.1551 2.00000
21 -6.8973 2.00000
22 -6.7849 2.00000
23 -6.2187 2.00384
24 -6.1955 2.00614
25 -5.9123 2.00410
26 0.3111 0.00000
27 0.3574 0.00000
28 0.5585 0.00000
29 0.6502 0.00000
30 0.7033 0.00000
31 0.9499 0.00000
32 1.3961 0.00000
33 1.4487 0.00000
34 1.7024 0.00000
35 1.7447 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3821 2.00000
2 -23.8465 2.00000
3 -23.8103 2.00000
4 -23.2536 2.00000
5 -14.2932 2.00000
6 -13.0549 2.00000
7 -13.0403 2.00000
8 -11.0395 2.00000
9 -10.3474 2.00000
10 -9.7583 2.00000
11 -9.5996 2.00000
12 -9.2929 2.00000
13 -9.2268 2.00000
14 -8.9192 2.00000
15 -8.6080 2.00000
16 -8.4648 2.00000
17 -8.1309 2.00000
18 -7.6915 2.00000
19 -7.5892 2.00000
20 -7.1561 2.00000
21 -6.8937 2.00000
22 -6.8017 2.00000
23 -6.2228 2.00352
24 -6.2035 2.00525
25 -5.8998 1.97422
26 0.2648 0.00000
27 0.4448 0.00000
28 0.5210 0.00000
29 0.5997 0.00000
30 0.9436 0.00000
31 1.1367 0.00000
32 1.2638 0.00000
33 1.3274 0.00000
34 1.5267 0.00000
35 1.7418 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3822 2.00000
2 -23.8464 2.00000
3 -23.8104 2.00000
4 -23.2536 2.00000
5 -14.2939 2.00000
6 -13.0537 2.00000
7 -13.0392 2.00000
8 -11.0413 2.00000
9 -10.3687 2.00000
10 -9.7647 2.00000
11 -9.5544 2.00000
12 -9.2560 2.00000
13 -9.2243 2.00000
14 -8.9206 2.00000
15 -8.6976 2.00000
16 -8.4637 2.00000
17 -8.1003 2.00000
18 -7.7006 2.00000
19 -7.5904 2.00000
20 -7.1551 2.00000
21 -6.8950 2.00000
22 -6.7850 2.00000
23 -6.2241 2.00342
24 -6.1960 2.00609
25 -5.9074 1.99310
26 0.2975 0.00000
27 0.4264 0.00000
28 0.5163 0.00000
29 0.5678 0.00000
30 0.7485 0.00000
31 0.8603 0.00000
32 1.3053 0.00000
33 1.6440 0.00000
34 1.6647 0.00000
35 1.8051 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3821 2.00000
2 -23.8464 2.00000
3 -23.8104 2.00000
4 -23.2536 2.00000
5 -14.2931 2.00000
6 -13.0551 2.00000
7 -13.0403 2.00000
8 -11.0395 2.00000
9 -10.3457 2.00000
10 -9.7593 2.00000
11 -9.5995 2.00000
12 -9.2931 2.00000
13 -9.2272 2.00000
14 -8.9190 2.00000
15 -8.6077 2.00000
16 -8.4649 2.00000
17 -8.1310 2.00000
18 -7.6915 2.00000
19 -7.5892 2.00000
20 -7.1562 2.00000
21 -6.8943 2.00000
22 -6.8019 2.00000
23 -6.2175 2.00394
24 -6.2038 2.00521
25 -5.9061 1.99013
26 0.3564 0.00000
27 0.5056 0.00000
28 0.5534 0.00000
29 0.6663 0.00000
30 0.9123 0.00000
31 0.9938 0.00000
32 1.2554 0.00000
33 1.3294 0.00000
34 1.4569 0.00000
35 1.5287 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3821 2.00000
2 -23.8464 2.00000
3 -23.8104 2.00000
4 -23.2536 2.00000
5 -14.2932 2.00000
6 -13.0549 2.00000
7 -13.0402 2.00000
8 -11.0396 2.00000
9 -10.3472 2.00000
10 -9.7582 2.00000
11 -9.5995 2.00000
12 -9.2928 2.00000
13 -9.2275 2.00000
14 -8.9192 2.00000
15 -8.6081 2.00000
16 -8.4637 2.00000
17 -8.1315 2.00000
18 -7.6914 2.00000
19 -7.5892 2.00000
20 -7.1561 2.00000
21 -6.8921 2.00000
22 -6.8018 2.00000
23 -6.2224 2.00355
24 -6.2045 2.00514
25 -5.9010 1.97738
26 0.3576 0.00000
27 0.4071 0.00000
28 0.5891 0.00000
29 0.6685 0.00000
30 0.8860 0.00000
31 1.0085 0.00000
32 1.2133 0.00000
33 1.3495 0.00000
34 1.4775 0.00000
35 1.6551 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3821 2.00000
2 -23.8463 2.00000
3 -23.8104 2.00000
4 -23.2537 2.00000
5 -14.2939 2.00000
6 -13.0539 2.00000
7 -13.0393 2.00000
8 -11.0414 2.00000
9 -10.3670 2.00000
10 -9.7658 2.00000
11 -9.5542 2.00000
12 -9.2567 2.00000
13 -9.2246 2.00000
14 -8.9203 2.00000
15 -8.6974 2.00000
16 -8.4637 2.00000
17 -8.1002 2.00000
18 -7.7008 2.00000
19 -7.5906 2.00000
20 -7.1554 2.00000
21 -6.8959 2.00000
22 -6.7849 2.00000
23 -6.2188 2.00383
24 -6.1961 2.00607
25 -5.9134 2.00642
26 0.2839 0.00000
27 0.4142 0.00000
28 0.5713 0.00000
29 0.6533 0.00000
30 0.8503 0.00000
31 0.9950 0.00000
32 1.2221 0.00000
33 1.3986 0.00000
34 1.5585 0.00000
35 1.7572 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3816 2.00000
2 -23.8460 2.00000
3 -23.8100 2.00000
4 -23.2532 2.00000
5 -14.2930 2.00000
6 -13.0549 2.00000
7 -13.0400 2.00000
8 -11.0390 2.00000
9 -10.3452 2.00000
10 -9.7589 2.00000
11 -9.5991 2.00000
12 -9.2927 2.00000
13 -9.2276 2.00000
14 -8.9186 2.00000
15 -8.6074 2.00000
16 -8.4635 2.00000
17 -8.1312 2.00000
18 -7.6908 2.00000
19 -7.5889 2.00000
20 -7.1559 2.00000
21 -6.8925 2.00000
22 -6.8011 2.00000
23 -6.2168 2.00400
24 -6.2044 2.00515
25 -5.9066 1.99122
26 0.3595 0.00000
27 0.4940 0.00000
28 0.5777 0.00000
29 0.6760 0.00000
30 0.9895 0.00000
31 1.1398 0.00000
32 1.2004 0.00000
33 1.3167 0.00000
34 1.4754 0.00000
35 1.5988 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
13.676 -16.756 -0.044 -0.022 0.002 0.055 0.027 -0.002
-16.756 20.560 0.056 0.028 -0.002 -0.070 -0.035 0.003
-0.044 0.056 -10.243 0.012 -0.038 12.652 -0.016 0.051
-0.022 0.028 0.012 -10.248 0.063 -0.016 12.658 -0.084
0.002 -0.002 -0.038 0.063 -10.340 0.051 -0.084 12.781
0.055 -0.070 12.652 -0.016 0.051 -15.546 0.021 -0.068
0.027 -0.035 -0.016 12.658 -0.084 0.021 -15.554 0.113
-0.002 0.003 0.051 -0.084 12.781 -0.068 0.113 -15.719
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.156 0.074 -0.006 0.063 0.030 -0.002
0.579 0.142 0.142 0.070 -0.006 0.029 0.014 -0.001
0.156 0.142 2.277 -0.027 0.076 0.282 -0.017 0.052
0.074 0.070 -0.027 2.302 -0.127 -0.017 0.292 -0.086
-0.006 -0.006 0.076 -0.127 2.466 0.052 -0.086 0.413
0.063 0.029 0.282 -0.017 0.052 0.039 -0.005 0.015
0.030 0.014 -0.017 0.292 -0.086 -0.005 0.043 -0.024
-0.002 -0.001 0.052 -0.086 0.413 0.015 -0.024 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 64.75889 1264.85633 -219.24508 -80.43365 -43.02601 -732.26315
Hartree 778.85044 1714.65415 584.02095 -60.65463 -36.86882 -475.55055
E(xc) -204.76227 -204.15549 -204.81668 -0.09969 -0.07065 -0.59018
Local -1424.19566 -3540.86849 -949.05261 139.71478 78.73949 1184.77343
n-local 15.21823 14.52298 15.53770 0.52806 0.87687 -0.43630
augment 7.62586 7.05407 7.80920 -0.00693 -0.07530 0.79941
Kinetic 752.63556 735.89841 754.49103 0.22912 0.61329 23.78734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3358955 -0.5049827 -3.7224334 -0.7229307 0.1888655 0.5199983
in kB -3.7425188 -0.8090719 -5.9639983 -1.1582632 0.3025961 0.8331296
external PRESSURE = -3.5051964 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.197E+03 0.652E+02 0.354E+02 -.214E+03 -.741E+02 -.711E+00 0.177E+02 0.898E+01 0.933E-04 -.491E-04 -.470E-04
-.114E+03 -.404E+02 0.172E+03 0.114E+03 0.408E+02 -.191E+03 0.154E+00 -.598E+00 0.194E+02 0.141E-03 0.157E-03 -.492E-03
0.658E+02 0.579E+02 -.192E+03 -.595E+02 -.622E+02 0.211E+03 -.640E+01 0.472E+01 -.183E+02 -.232E-03 0.105E-03 0.729E-04
0.994E+02 -.156E+03 0.145E+02 -.112E+03 0.166E+03 -.230E+02 0.129E+02 -.102E+02 0.858E+01 0.998E-04 0.422E-04 0.146E-03
0.119E+03 0.145E+03 -.175E+02 -.121E+03 -.146E+03 0.179E+02 0.250E+01 0.149E+01 -.609E+00 -.250E-03 -.191E-03 0.803E-04
-.174E+03 0.747E+02 0.407E+02 0.178E+03 -.756E+02 -.403E+02 -.309E+01 0.112E+01 -.447E+00 0.652E-04 0.659E-03 -.309E-03
0.109E+03 -.882E+02 -.134E+03 -.112E+03 0.888E+02 0.138E+03 0.216E+01 -.880E+00 -.325E+01 -.969E-04 0.150E-03 0.210E-03
-.809E+02 -.155E+03 0.542E+02 0.838E+02 0.157E+03 -.556E+02 -.271E+01 -.187E+01 0.114E+01 0.301E-03 -.455E-03 -.316E-03
0.963E+01 0.415E+02 -.314E+02 -.962E+01 -.442E+02 0.335E+02 -.353E-01 0.254E+01 -.204E+01 -.280E-04 -.334E-04 0.103E-04
0.466E+02 0.160E+02 0.260E+02 -.492E+02 -.160E+02 -.281E+02 0.251E+01 0.170E-01 0.197E+01 -.189E-04 -.127E-04 0.151E-04
-.318E+02 0.252E+02 0.386E+02 0.332E+02 -.267E+02 -.414E+02 -.135E+01 0.151E+01 0.258E+01 0.838E-05 0.249E-04 -.274E-04
-.465E+02 0.593E+01 -.287E+02 0.487E+02 -.570E+01 0.312E+02 -.209E+01 -.295E+00 -.238E+01 0.161E-04 0.318E-04 -.993E-05
0.512E+02 -.130E+02 -.126E+02 -.544E+02 0.134E+02 0.124E+02 0.318E+01 -.325E+00 -.699E-01 0.120E-04 0.137E-05 0.390E-04
-.427E+01 -.229E+02 -.492E+02 0.554E+01 0.241E+02 0.520E+02 -.105E+01 -.112E+01 -.281E+01 -.133E-04 0.171E-04 0.970E-05
0.779E+01 -.177E+02 0.308E+02 -.716E+01 0.186E+02 -.350E+02 -.774E+00 -.784E+00 0.471E+01 0.168E-04 0.102E-04 0.504E-04
-.292E+01 -.314E+02 0.436E+02 0.239E+01 0.329E+02 -.460E+02 0.265E+00 -.153E+01 0.272E+01 0.335E-04 -.192E-04 -.108E-04
-.394E+02 -.322E+02 -.195E+02 0.413E+02 0.334E+02 0.212E+02 -.206E+01 -.144E+01 -.174E+01 -.177E-04 -.113E-04 -.232E-04
0.159E+02 -.163E+02 -.138E+02 -.168E+02 0.157E+02 0.180E+02 0.838E+00 0.823E+00 -.471E+01 0.270E-04 0.263E-04 -.233E-04
-----------------------------------------------------------------------------------------------
-.427E+01 -.109E+02 -.137E+02 -.213E-13 0.941E-13 -.142E-13 0.428E+01 0.109E+02 0.137E+02 0.158E-03 0.452E-03 -.625E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70766 2.18200 4.88239 -0.069573 -0.241050 0.043014
5.52820 4.57192 4.00425 0.241066 -0.214203 0.019581
3.31970 3.56318 6.71528 -0.062996 0.455295 0.306835
3.65533 5.88296 5.41431 -0.107079 0.036841 0.100856
3.34131 2.22369 5.78999 0.068070 -0.288190 -0.155847
6.00988 3.05835 4.43178 0.008383 0.209350 -0.043033
2.96805 5.17242 6.73115 -0.012426 -0.247157 0.091301
5.03601 6.04200 4.52524 0.216542 0.315453 -0.210255
3.35244 1.06908 6.70846 -0.022260 -0.191272 0.057367
2.17049 2.21848 4.87872 -0.087186 -0.032580 -0.071562
6.61772 2.38538 3.26815 0.043361 -0.021039 -0.159455
6.97936 3.19105 5.54537 0.080113 -0.064034 0.162789
1.49130 5.33474 6.73186 -0.027461 0.103612 -0.284346
3.47649 5.70498 8.02055 0.224413 0.116678 -0.078490
3.32391 8.36150 4.14364 -0.135954 0.079339 0.521282
4.87020 6.79438 3.23862 -0.261859 -0.019705 0.360653
6.05624 6.73345 5.39106 -0.119527 -0.225443 -0.106337
3.19660 8.23562 4.88977 0.024374 0.228106 -0.554354
-----------------------------------------------------------------------------------
total drift: 0.009196 0.015671 -0.019550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1696966962 eV
energy without entropy= -91.1845321694 energy(sigma->0) = -91.17464185
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.980 0.005 4.221
2 1.237 2.976 0.005 4.218
3 1.237 2.979 0.005 4.221
4 1.235 2.972 0.005 4.212
5 0.675 0.971 0.316 1.962
6 0.674 0.967 0.312 1.952
7 0.671 0.956 0.303 1.931
8 0.670 0.949 0.304 1.923
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.156
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.76 1.25 26.17
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): 162.381
User time (sec): 161.481
System time (sec): 0.900
Elapsed time (sec): 162.496
Maximum memory used (kb): 889016.
Average memory used (kb): N/A
Minor page faults: 183242
Major page faults: 0
Voluntary context switches: 2889