iterations/neb0_image03_iter210_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 06:17:35
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 0.458 0.266 0.491- 6 1.63 5 1.64
2 0.532 0.495 0.369- 6 1.64 8 1.65
3 0.306 0.350 0.701- 5 1.64 7 1.65
4 0.319 0.616 0.628- 18 0.97 7 1.68
5 0.324 0.238 0.582- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.48 1 1.63 2 1.64
7 0.258 0.504 0.737- 14 1.48 13 1.50 3 1.65 4 1.68
8 0.564 0.656 0.362- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.340 0.105 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.50
11 0.640 0.271 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.48
13 0.109 0.512 0.735- 7 1.50
14 0.317 0.536 0.869- 7 1.48
15 0.436 0.725 0.325- 8 1.50
16 0.665 0.683 0.256- 8 1.49
17 0.613 0.709 0.492- 8 1.49
18 0.258 0.641 0.556- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457622970 0.266271660 0.491444390
0.532232870 0.494774160 0.369228700
0.305570760 0.349509650 0.700895690
0.319032830 0.616032710 0.627940710
0.324263790 0.237652340 0.582441620
0.582853250 0.351147490 0.430343450
0.258080440 0.503738100 0.736656860
0.563698110 0.656074570 0.361704500
0.340305970 0.105184540 0.649308340
0.205725580 0.239833480 0.490526440
0.640443080 0.270640580 0.320678650
0.682686560 0.376492630 0.537017470
0.108501720 0.511909450 0.734873700
0.317042510 0.535914710 0.868973110
0.436233020 0.725037810 0.324790930
0.664789290 0.682766520 0.255912830
0.613264670 0.708889990 0.492061760
0.257738780 0.640647690 0.556258560
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)
0.45762297 0.26627166 0.49144439
0.53223287 0.49477416 0.36922870
0.30557076 0.34950965 0.70089569
0.31903283 0.61603271 0.62794071
0.32426379 0.23765234 0.58244162
0.58285325 0.35114749 0.43034345
0.25808044 0.50373810 0.73665686
0.56369811 0.65607457 0.36170450
0.34030597 0.10518454 0.64930834
0.20572558 0.23983348 0.49052644
0.64044308 0.27064058 0.32067865
0.68268656 0.37649263 0.53701747
0.10850172 0.51190945 0.73487370
0.31704251 0.53591471 0.86897311
0.43623302 0.72503781 0.32479093
0.66478929 0.68276652 0.25591283
0.61326467 0.70888999 0.49206176
0.25773878 0.64064769 0.55625856
position of ions in cartesian coordinates (Angst):
4.57622970 2.66271660 4.91444390
5.32232870 4.94774160 3.69228700
3.05570760 3.49509650 7.00895690
3.19032830 6.16032710 6.27940710
3.24263790 2.37652340 5.82441620
5.82853250 3.51147490 4.30343450
2.58080440 5.03738100 7.36656860
5.63698110 6.56074570 3.61704500
3.40305970 1.05184540 6.49308340
2.05725580 2.39833480 4.90526440
6.40443080 2.70640580 3.20678650
6.82686560 3.76492630 5.37017470
1.08501720 5.11909450 7.34873700
3.17042510 5.35914710 8.68973110
4.36233020 7.25037810 3.24790930
6.64789290 6.82766520 2.55912830
6.13264670 7.08889990 4.92061760
2.57738780 6.40647690 5.56258560
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3630047E+03 (-0.1432038E+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 = 852.17496199
-Hartree energ DENC = -2647.82271856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74982836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00708168
eigenvalues EBANDS = -273.82928361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.00468785 eV
energy without entropy = 362.99760617 energy(sigma->0) = 363.00232729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3632403E+03 (-0.3535290E+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 = 852.17496199
-Hartree energ DENC = -2647.82271856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74982836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00163177
eigenvalues EBANDS = -637.06409419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.23557264 eV
energy without entropy = -0.23720441 energy(sigma->0) = -0.23611657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9578579E+02 (-0.9547046E+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 = 852.17496199
-Hartree energ DENC = -2647.82271856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74982836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02180000
eigenvalues EBANDS = -732.87004957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02135979 eV
energy without entropy = -96.04315979 energy(sigma->0) = -96.02862645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4204190E+01 (-0.4193181E+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 = 852.17496199
-Hartree energ DENC = -2647.82271856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74982836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02604860
eigenvalues EBANDS = -737.07848816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22554978 eV
energy without entropy = -100.25159838 energy(sigma->0) = -100.23423265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8347194E-01 (-0.8344121E-01)
number of electron 50.0000008 magnetization
augmentation part 2.6667850 magnetization
Broyden mixing:
rms(total) = 0.22152E+01 rms(broyden)= 0.22142E+01
rms(prec ) = 0.27274E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2647.82271856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74982836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02565081
eigenvalues EBANDS = -737.16156232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30902172 eV
energy without entropy = -100.33467254 energy(sigma->0) = -100.31757199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8597882E+01 (-0.3100903E+01)
number of electron 50.0000005 magnetization
augmentation part 2.1033799 magnetization
Broyden mixing:
rms(total) = 0.11674E+01 rms(broyden)= 0.11670E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2750.91318045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49990986
PAW double counting = 3095.53307678 -3033.93486518
entropy T*S EENTRO = 0.02906513
eigenvalues EBANDS = -630.73525921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71113989 eV
energy without entropy = -91.74020502 energy(sigma->0) = -91.72082827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8342179E+00 (-0.1798628E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0164894 magnetization
Broyden mixing:
rms(total) = 0.48467E+00 rms(broyden)= 0.48461E+00
rms(prec ) = 0.59335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.1377 1.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2777.18255789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58442143
PAW double counting = 4704.25878149 -4642.76224762
entropy T*S EENTRO = 0.02488842
eigenvalues EBANDS = -605.61032103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87692202 eV
energy without entropy = -90.90181043 energy(sigma->0) = -90.88521816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3953750E+00 (-0.5684242E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0399355 magnetization
Broyden mixing:
rms(total) = 0.16899E+00 rms(broyden)= 0.16897E+00
rms(prec ) = 0.23315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.1888 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2792.33697196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.82730430
PAW double counting = 5411.20621373 -5349.70900657
entropy T*S EENTRO = 0.02248089
eigenvalues EBANDS = -591.30168064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48154706 eV
energy without entropy = -90.50402795 energy(sigma->0) = -90.48904069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9475028E-01 (-0.1342499E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0431380 magnetization
Broyden mixing:
rms(total) = 0.43785E-01 rms(broyden)= 0.43763E-01
rms(prec ) = 0.89959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.4016 1.1059 1.1059 1.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2808.63619181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86784722
PAW double counting = 5709.98035450 -5648.53860923
entropy T*S EENTRO = 0.02116685
eigenvalues EBANDS = -575.89147749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38679678 eV
energy without entropy = -90.40796363 energy(sigma->0) = -90.39385240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7641096E-02 (-0.5469086E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0320085 magnetization
Broyden mixing:
rms(total) = 0.34991E-01 rms(broyden)= 0.34975E-01
rms(prec ) = 0.59072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.2195 2.2195 0.9136 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2817.82060321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25806703
PAW double counting = 5750.27519084 -5688.84837392
entropy T*S EENTRO = 0.01962847
eigenvalues EBANDS = -567.07317808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37915569 eV
energy without entropy = -90.39878416 energy(sigma->0) = -90.38569851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4008577E-02 (-0.9182937E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0356847 magnetization
Broyden mixing:
rms(total) = 0.12912E-01 rms(broyden)= 0.12909E-01
rms(prec ) = 0.33994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
2.6276 2.0653 1.0200 1.1249 1.1912 1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2818.43299590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18027438
PAW double counting = 5690.80071731 -5629.33786877
entropy T*S EENTRO = 0.01972825
eigenvalues EBANDS = -566.42313273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38316426 eV
energy without entropy = -90.40289251 energy(sigma->0) = -90.38974035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3767019E-02 (-0.7407916E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0390457 magnetization
Broyden mixing:
rms(total) = 0.14567E-01 rms(broyden)= 0.14559E-01
rms(prec ) = 0.25457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
2.7072 2.7072 1.1715 1.1715 0.9808 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2821.19347157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26167399
PAW double counting = 5690.88302208 -5629.40730183
entropy T*S EENTRO = 0.01947579
eigenvalues EBANDS = -563.76044292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38693128 eV
energy without entropy = -90.40640707 energy(sigma->0) = -90.39342321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2960103E-02 (-0.1960287E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0373152 magnetization
Broyden mixing:
rms(total) = 0.86594E-02 rms(broyden)= 0.86573E-02
rms(prec ) = 0.15863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6453
3.3995 2.4619 2.0727 0.9326 1.0864 1.0864 1.0617 1.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2822.23796135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25678418
PAW double counting = 5675.97095093 -5614.49181405
entropy T*S EENTRO = 0.01896718
eigenvalues EBANDS = -562.71693146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38989138 eV
energy without entropy = -90.40885856 energy(sigma->0) = -90.39621378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3545224E-02 (-0.1684726E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0356327 magnetization
Broyden mixing:
rms(total) = 0.71760E-02 rms(broyden)= 0.71732E-02
rms(prec ) = 0.10582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6899
4.2401 2.4148 2.4148 1.1517 1.1517 1.0822 0.8785 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2823.75828026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30271964
PAW double counting = 5691.37811162 -5629.89946505
entropy T*S EENTRO = 0.01855993
eigenvalues EBANDS = -561.24519567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39343661 eV
energy without entropy = -90.41199654 energy(sigma->0) = -90.39962325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2105227E-02 (-0.2860411E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0352818 magnetization
Broyden mixing:
rms(total) = 0.52882E-02 rms(broyden)= 0.52879E-02
rms(prec ) = 0.76843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
5.2081 2.6311 2.3823 1.0718 1.0718 1.2927 1.1204 1.1204 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2824.16559979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30875374
PAW double counting = 5690.63406831 -5629.15690295
entropy T*S EENTRO = 0.01854597
eigenvalues EBANDS = -560.84452031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39554184 eV
energy without entropy = -90.41408780 energy(sigma->0) = -90.40172382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1608241E-02 (-0.8137476E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0370578 magnetization
Broyden mixing:
rms(total) = 0.29242E-02 rms(broyden)= 0.29188E-02
rms(prec ) = 0.43213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
5.8844 2.7575 2.4252 1.6720 1.0518 1.0518 1.1402 1.1402 0.9683 0.8807
0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2824.09554834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29320043
PAW double counting = 5684.76071132 -5623.28060533
entropy T*S EENTRO = 0.01870729
eigenvalues EBANDS = -560.90372863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39715008 eV
energy without entropy = -90.41585736 energy(sigma->0) = -90.40338584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7327336E-03 (-0.9624868E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0369704 magnetization
Broyden mixing:
rms(total) = 0.28565E-02 rms(broyden)= 0.28564E-02
rms(prec ) = 0.37065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
6.1421 2.8332 2.2223 2.2223 1.0957 1.0957 1.2127 1.2127 1.0146 0.9572
0.9572 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2824.11683655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29154969
PAW double counting = 5686.15235851 -5624.67321673
entropy T*S EENTRO = 0.01864776
eigenvalues EBANDS = -560.88049867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39788281 eV
energy without entropy = -90.41653057 energy(sigma->0) = -90.40409873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5172014E-03 (-0.1596138E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0367201 magnetization
Broyden mixing:
rms(total) = 0.90768E-03 rms(broyden)= 0.90501E-03
rms(prec ) = 0.13148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9086
6.7516 3.6414 2.5914 2.0092 1.6397 1.0913 1.0913 1.0941 1.0941 0.9269
0.8875 0.9965 0.9965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2824.10056730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28899967
PAW double counting = 5688.10078954 -5626.62170748
entropy T*S EENTRO = 0.01853982
eigenvalues EBANDS = -560.89456745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39840001 eV
energy without entropy = -90.41693983 energy(sigma->0) = -90.40457995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1706846E-03 (-0.2575228E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0365434 magnetization
Broyden mixing:
rms(total) = 0.72152E-03 rms(broyden)= 0.72132E-03
rms(prec ) = 0.94720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9152
7.2135 3.8727 2.5039 2.4330 1.6826 1.0844 1.0844 1.0628 1.0628 1.0781
1.0781 0.9288 0.9288 0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2824.12031603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29060217
PAW double counting = 5689.51535656 -5628.03690056
entropy T*S EENTRO = 0.01856685
eigenvalues EBANDS = -560.87599286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39857070 eV
energy without entropy = -90.41713754 energy(sigma->0) = -90.40475964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7128238E-04 (-0.1008835E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0364410 magnetization
Broyden mixing:
rms(total) = 0.59641E-03 rms(broyden)= 0.59628E-03
rms(prec ) = 0.76176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.5393 4.3043 2.4951 2.4951 1.7338 1.7338 1.1049 1.1049 1.0791 1.0791
1.0853 1.0853 0.8907 0.8907 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2824.11102410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29009472
PAW double counting = 5689.14797439 -5627.66945427
entropy T*S EENTRO = 0.01858150
eigenvalues EBANDS = -560.88492740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39864198 eV
energy without entropy = -90.41722348 energy(sigma->0) = -90.40483581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5401214E-04 (-0.1187279E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0364952 magnetization
Broyden mixing:
rms(total) = 0.21214E-03 rms(broyden)= 0.21173E-03
rms(prec ) = 0.28486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
7.7124 4.7250 2.7688 2.7688 2.1290 1.7547 1.1102 1.1102 1.0960 1.0960
1.0861 1.0861 0.9162 0.9162 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2824.09100202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28917066
PAW double counting = 5687.91873333 -5626.43975931
entropy T*S EENTRO = 0.01859763
eigenvalues EBANDS = -560.90454948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39869599 eV
energy without entropy = -90.41729362 energy(sigma->0) = -90.40489520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1435312E-04 (-0.5269112E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0365574 magnetization
Broyden mixing:
rms(total) = 0.38921E-03 rms(broyden)= 0.38911E-03
rms(prec ) = 0.48206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9515
7.7453 4.9578 2.8606 2.7260 2.1515 1.6278 1.1313 1.1313 1.0857 1.0857
1.1088 1.1088 0.9065 0.9065 0.9154 0.9154 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2824.08715531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28896286
PAW double counting = 5687.67768538 -5626.19849185
entropy T*S EENTRO = 0.01858919
eigenvalues EBANDS = -560.90841381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39871034 eV
energy without entropy = -90.41729954 energy(sigma->0) = -90.40490674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1134393E-05 (-0.8920840E-07)
number of electron 50.0000006 magnetization
augmentation part 2.0365574 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.17496199
-Hartree energ DENC = -2824.09106611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28923500
PAW double counting = 5687.92124704 -5626.44214423
entropy T*S EENTRO = 0.01858292
eigenvalues EBANDS = -560.90467928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39871148 eV
energy without entropy = -90.41729440 energy(sigma->0) = -90.40490579
--------------------------------------------------------------------------------------------------------
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 -79.6808 2 -79.5959 3 -79.6467 4 -79.6558 5 -93.1024
6 -93.0330 7 -93.0770 8 -92.6379 9 -39.5780 10 -39.5604
11 -39.6048 12 -39.6303 13 -39.6945 14 -39.6819 15 -39.5932
16 -39.6011 17 -39.5793 18 -43.9446
E-fermi : -5.7595 XC(G=0): -2.6713 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1785 2.00000
2 -23.9608 2.00000
3 -23.6305 2.00000
4 -23.3227 2.00000
5 -14.0805 2.00000
6 -13.2907 2.00000
7 -12.4732 2.00000
8 -11.4959 2.00000
9 -10.4561 2.00000
10 -9.8813 2.00000
11 -9.4302 2.00000
12 -9.1746 2.00000
13 -9.0006 2.00000
14 -8.7461 2.00000
15 -8.2449 2.00000
16 -8.0502 2.00000
17 -7.8502 2.00000
18 -7.6313 2.00000
19 -7.2462 2.00000
20 -6.7974 2.00000
21 -6.6591 2.00000
22 -6.4083 2.00004
23 -6.3866 2.00009
24 -6.1273 2.02594
25 -5.9160 1.97079
26 -0.1218 0.00000
27 0.2115 0.00000
28 0.5920 0.00000
29 0.6469 0.00000
30 0.6586 0.00000
31 1.1061 0.00000
32 1.4721 0.00000
33 1.5538 0.00000
34 1.6448 0.00000
35 1.6585 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1789 2.00000
2 -23.9615 2.00000
3 -23.6309 2.00000
4 -23.3232 2.00000
5 -14.0807 2.00000
6 -13.2911 2.00000
7 -12.4736 2.00000
8 -11.4965 2.00000
9 -10.4549 2.00000
10 -9.8827 2.00000
11 -9.4319 2.00000
12 -9.1742 2.00000
13 -9.0002 2.00000
14 -8.7470 2.00000
15 -8.2455 2.00000
16 -8.0505 2.00000
17 -7.8509 2.00000
18 -7.6313 2.00000
19 -7.2477 2.00000
20 -6.7993 2.00000
21 -6.6596 2.00000
22 -6.4107 2.00004
23 -6.3872 2.00008
24 -6.1229 2.02756
25 -5.9216 1.98536
26 0.0059 0.00000
27 0.2804 0.00000
28 0.5146 0.00000
29 0.6098 0.00000
30 0.7139 0.00000
31 0.9560 0.00000
32 1.2348 0.00000
33 1.4701 0.00000
34 1.6806 0.00000
35 1.7637 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1790 2.00000
2 -23.9615 2.00000
3 -23.6309 2.00000
4 -23.3231 2.00000
5 -14.0805 2.00000
6 -13.2910 2.00000
7 -12.4743 2.00000
8 -11.4965 2.00000
9 -10.4538 2.00000
10 -9.8828 2.00000
11 -9.4334 2.00000
12 -9.1752 2.00000
13 -8.9996 2.00000
14 -8.7436 2.00000
15 -8.2455 2.00000
16 -8.0549 2.00000
17 -7.8525 2.00000
18 -7.6337 2.00000
19 -7.2457 2.00000
20 -6.8001 2.00000
21 -6.6582 2.00000
22 -6.4038 2.00005
23 -6.3889 2.00008
24 -6.1295 2.02517
25 -5.9130 1.96247
26 -0.0946 0.00000
27 0.2825 0.00000
28 0.5134 0.00000
29 0.6286 0.00000
30 0.9015 0.00000
31 1.0261 0.00000
32 1.0912 0.00000
33 1.5611 0.00000
34 1.6275 0.00000
35 1.6834 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1790 2.00000
2 -23.9614 2.00000
3 -23.6309 2.00000
4 -23.3230 2.00000
5 -14.0808 2.00000
6 -13.2908 2.00000
7 -12.4738 2.00000
8 -11.4964 2.00000
9 -10.4562 2.00000
10 -9.8818 2.00000
11 -9.4309 2.00000
12 -9.1760 2.00000
13 -8.9995 2.00000
14 -8.7478 2.00000
15 -8.2431 2.00000
16 -8.0518 2.00000
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18 -7.6330 2.00000
19 -7.2486 2.00000
20 -6.7965 2.00000
21 -6.6588 2.00000
22 -6.4099 2.00004
23 -6.3871 2.00008
24 -6.1284 2.02554
25 -5.9166 1.97257
26 -0.0964 0.00000
27 0.2354 0.00000
28 0.5269 0.00000
29 0.6549 0.00000
30 0.7882 0.00000
31 1.0614 0.00000
32 1.2791 0.00000
33 1.4938 0.00000
34 1.5199 0.00000
35 1.7620 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1790 2.00000
2 -23.9614 2.00000
3 -23.6308 2.00000
4 -23.3231 2.00000
5 -14.0805 2.00000
6 -13.2909 2.00000
7 -12.4744 2.00000
8 -11.4967 2.00000
9 -10.4524 2.00000
10 -9.8836 2.00000
11 -9.4347 2.00000
12 -9.1742 2.00000
13 -8.9987 2.00000
14 -8.7442 2.00000
15 -8.2457 2.00000
16 -8.0547 2.00000
17 -7.8527 2.00000
18 -7.6329 2.00000
19 -7.2464 2.00000
20 -6.8012 2.00000
21 -6.6577 2.00000
22 -6.4051 2.00005
23 -6.3891 2.00008
24 -6.1243 2.02705
25 -5.9178 1.97580
26 0.0181 0.00000
27 0.3261 0.00000
28 0.5221 0.00000
29 0.6486 0.00000
30 0.8010 0.00000
31 1.0155 0.00000
32 1.1642 0.00000
33 1.3343 0.00000
34 1.4200 0.00000
35 1.7038 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1790 2.00000
2 -23.9613 2.00000
3 -23.6310 2.00000
4 -23.3231 2.00000
5 -14.0805 2.00000
6 -13.2907 2.00000
7 -12.4746 2.00000
8 -11.4963 2.00000
9 -10.4535 2.00000
10 -9.8827 2.00000
11 -9.4337 2.00000
12 -9.1762 2.00000
13 -8.9977 2.00000
14 -8.7449 2.00000
15 -8.2432 2.00000
16 -8.0560 2.00000
17 -7.8520 2.00000
18 -7.6346 2.00000
19 -7.2474 2.00000
20 -6.7986 2.00000
21 -6.6572 2.00000
22 -6.4047 2.00005
23 -6.3890 2.00008
24 -6.1298 2.02505
25 -5.9127 1.96177
26 -0.0959 0.00000
27 0.2814 0.00000
28 0.6114 0.00000
29 0.6616 0.00000
30 0.8262 0.00000
31 1.0302 0.00000
32 1.2469 0.00000
33 1.3884 0.00000
34 1.5379 0.00000
35 1.6449 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1789 2.00000
2 -23.9614 2.00000
3 -23.6309 2.00000
4 -23.3231 2.00000
5 -14.0808 2.00000
6 -13.2908 2.00000
7 -12.4739 2.00000
8 -11.4964 2.00000
9 -10.4547 2.00000
10 -9.8825 2.00000
11 -9.4321 2.00000
12 -9.1750 2.00000
13 -8.9986 2.00000
14 -8.7482 2.00000
15 -8.2433 2.00000
16 -8.0516 2.00000
17 -7.8506 2.00000
18 -7.6321 2.00000
19 -7.2492 2.00000
20 -6.7977 2.00000
21 -6.6585 2.00000
22 -6.4119 2.00004
23 -6.3871 2.00008
24 -6.1231 2.02748
25 -5.9216 1.98536
26 0.0006 0.00000
27 0.2768 0.00000
28 0.5775 0.00000
29 0.6439 0.00000
30 0.7987 0.00000
31 1.0435 0.00000
32 1.2178 0.00000
33 1.3631 0.00000
34 1.4673 0.00000
35 1.7133 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1786 2.00000
2 -23.9611 2.00000
3 -23.6305 2.00000
4 -23.3227 2.00000
5 -14.0804 2.00000
6 -13.2905 2.00000
7 -12.4744 2.00000
8 -11.4960 2.00000
9 -10.4518 2.00000
10 -9.8833 2.00000
11 -9.4346 2.00000
12 -9.1749 2.00000
13 -8.9967 2.00000
14 -8.7449 2.00000
15 -8.2429 2.00000
16 -8.0553 2.00000
17 -7.8520 2.00000
18 -7.6333 2.00000
19 -7.2475 2.00000
20 -6.7991 2.00000
21 -6.6563 2.00000
22 -6.4056 2.00005
23 -6.3887 2.00008
24 -6.1240 2.02715
25 -5.9171 1.97391
26 0.0061 0.00000
27 0.3119 0.00000
28 0.5595 0.00000
29 0.6930 0.00000
30 0.9004 0.00000
31 1.0825 0.00000
32 1.1975 0.00000
33 1.3382 0.00000
34 1.3849 0.00000
35 1.6821 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
13.681 -16.764 -0.029 -0.014 0.003 0.036 0.018 -0.004
-16.764 20.570 0.036 0.018 -0.004 -0.046 -0.023 0.005
-0.029 0.036 -10.246 0.027 -0.050 12.655 -0.036 0.067
-0.014 0.018 0.027 -10.257 0.068 -0.036 12.670 -0.091
0.003 -0.004 -0.050 0.068 -10.331 0.067 -0.091 12.769
0.036 -0.046 12.655 -0.036 0.067 -15.550 0.048 -0.089
0.018 -0.023 -0.036 12.670 -0.091 0.048 -15.570 0.122
-0.004 0.005 0.067 -0.091 12.769 -0.089 0.122 -15.704
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.099 0.048 -0.009 0.039 0.019 -0.004
0.584 0.140 0.092 0.046 -0.010 0.017 0.009 -0.002
0.099 0.092 2.281 -0.055 0.101 0.284 -0.037 0.068
0.048 0.046 -0.055 2.311 -0.138 -0.037 0.300 -0.093
-0.009 -0.010 0.101 -0.138 2.456 0.068 -0.093 0.400
0.039 0.017 0.284 -0.037 0.068 0.040 -0.011 0.019
0.019 0.009 -0.037 0.300 -0.093 -0.011 0.045 -0.026
-0.004 -0.002 0.068 -0.093 0.400 0.019 -0.026 0.074
------------------------ 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 -90.55246 881.25043 61.47489 53.96933 -140.92474 -597.17186
Hartree 669.39429 1343.19315 811.51832 25.23363 -71.40502 -448.51991
E(xc) -204.13065 -203.51604 -204.14349 0.06697 -0.23471 -0.20229
Local -1162.30908 -2785.64305 -1454.23259 -77.90377 201.60610 1042.78364
n-local 15.80622 16.54231 17.23331 -0.19892 -0.06296 0.59217
augment 7.56107 6.88849 7.20320 0.03818 0.56324 -0.23614
Kinetic 753.26939 730.36057 750.11824 -1.20308 10.94551 2.66814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4281637 -3.3910916 -3.2950687 0.0023452 0.4874188 -0.0862418
in kB -5.4925261 -5.4331300 -5.2792844 0.0037574 0.7809314 -0.1381746
external PRESSURE = -5.4016468 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.153E+03 0.533E+02 0.373E+02 -.165E+03 -.592E+02 -.129E+01 0.116E+02 0.595E+01 0.128E-03 -.261E-03 0.185E-03
-.132E+02 -.410E+02 0.128E+03 -.297E+01 0.373E+02 -.139E+03 0.162E+02 0.353E+01 0.107E+02 0.990E-03 0.389E-03 0.567E-03
0.476E+02 0.818E+02 -.157E+03 -.418E+02 -.893E+02 0.174E+03 -.588E+01 0.781E+01 -.168E+02 -.229E-03 -.281E-03 0.209E-03
-.120E+02 -.169E+03 -.175E+02 0.479E+02 0.180E+03 0.270E+02 -.363E+02 -.115E+02 -.934E+01 0.123E-03 0.664E-03 0.183E-03
0.954E+02 0.145E+03 0.656E+01 -.979E+02 -.148E+03 -.687E+01 0.244E+01 0.240E+01 0.182E+00 -.305E-03 -.792E-04 0.443E-03
-.155E+03 0.643E+02 0.316E+02 0.159E+03 -.652E+02 -.317E+02 -.415E+01 0.992E+00 0.820E-01 0.754E-03 -.119E-02 0.485E-03
0.956E+02 -.515E+02 -.132E+03 -.976E+02 0.533E+02 0.134E+03 0.221E+01 -.165E+01 -.248E+01 0.695E-05 0.731E-04 -.522E-04
-.507E+02 -.142E+03 0.452E+02 0.516E+02 0.145E+03 -.454E+02 -.104E+01 -.309E+01 0.162E+00 0.236E-03 0.158E-02 0.117E-04
0.345E+01 0.455E+02 -.203E+02 -.311E+01 -.482E+02 0.216E+02 -.344E+00 0.281E+01 -.143E+01 -.598E-04 -.659E-04 0.267E-04
0.436E+02 0.156E+02 0.274E+02 -.459E+02 -.156E+02 -.292E+02 0.243E+01 -.294E-01 0.190E+01 -.576E-04 -.288E-04 0.322E-04
-.296E+02 0.289E+02 0.354E+02 0.309E+02 -.308E+02 -.380E+02 -.126E+01 0.177E+01 0.241E+01 0.596E-04 -.839E-04 0.373E-04
-.448E+02 0.122E+01 -.270E+02 0.470E+02 -.665E+00 0.295E+02 -.214E+01 -.533E+00 -.229E+01 0.627E-04 -.496E-04 0.188E-04
0.490E+02 -.737E+01 -.127E+02 -.520E+02 0.749E+01 0.127E+02 0.309E+01 -.172E+00 0.151E-01 -.126E-04 0.123E-04 0.203E-04
-.687E+01 -.142E+02 -.468E+02 0.814E+01 0.150E+02 0.497E+02 -.129E+01 -.699E+00 -.288E+01 -.302E-04 0.342E-04 0.668E-05
0.240E+02 -.300E+02 0.202E+02 -.265E+02 0.315E+02 -.209E+02 0.261E+01 -.142E+01 0.771E+00 0.121E-04 0.117E-03 0.244E-04
-.293E+02 -.186E+02 0.300E+02 0.315E+02 0.191E+02 -.323E+02 -.211E+01 -.570E+00 0.223E+01 -.122E-04 0.914E-04 -.247E-05
-.236E+02 -.280E+02 -.240E+02 0.247E+02 0.290E+02 0.267E+02 -.100E+01 -.112E+01 -.274E+01 -.416E-04 0.817E-04 -.216E-04
0.651E+02 -.422E+02 0.669E+02 -.699E+02 0.445E+02 -.729E+02 0.497E+01 -.224E+01 0.609E+01 0.115E-03 0.225E-04 0.185E-03
-----------------------------------------------------------------------------------------------
0.228E+02 -.785E+01 0.750E+01 0.000E+00 -.711E-13 -.142E-13 -.228E+02 0.785E+01 -.749E+01 0.174E-02 0.102E-02 0.236E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57623 2.66272 4.91444 -0.126700 -0.049901 0.092314
5.32233 4.94774 3.69229 0.020428 -0.205126 0.028501
3.05571 3.49510 7.00896 -0.085710 0.301190 0.037200
3.19033 6.16033 6.27941 -0.333733 -0.308552 0.185051
3.24264 2.37652 5.82442 -0.057388 -0.160666 -0.128867
5.82853 3.51147 4.30343 -0.045719 0.094230 -0.045156
2.58080 5.03738 7.36657 0.179494 0.138855 -0.261465
5.63698 6.56075 3.61705 -0.210631 0.225507 0.011957
3.40306 1.05185 6.49308 -0.002584 0.113348 -0.077066
2.05726 2.39833 4.90526 0.104652 0.004841 0.110803
6.40443 2.70641 3.20679 0.058008 -0.089260 -0.131068
6.82687 3.76493 5.37017 0.093463 0.025386 0.139150
1.08502 5.11909 7.34874 0.100365 -0.053130 0.012765
3.17043 5.35915 8.68973 -0.022324 0.009036 -0.033736
4.36233 7.25038 3.24791 0.050672 -0.012903 0.031299
6.64789 6.82767 2.55913 0.085896 0.008202 -0.068724
6.13265 7.08890 4.92062 0.029641 -0.033925 0.010155
2.57739 6.40648 5.56259 0.162173 -0.007134 0.086887
-----------------------------------------------------------------------------------
total drift: 0.006162 0.001987 0.007602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3987114776 eV
energy without entropy= -90.4172944025 energy(sigma->0) = -90.40490579
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.222
2 1.235 2.974 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.248 2.930 0.011 4.188
5 0.669 0.953 0.308 1.930
6 0.670 0.965 0.315 1.950
7 0.674 0.948 0.286 1.908
8 0.687 0.981 0.205 1.873
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.536
User time (sec): 160.704
System time (sec): 0.832
Elapsed time (sec): 161.670
Maximum memory used (kb): 887424.
Average memory used (kb): N/A
Minor page faults: 140034
Major page faults: 0
Voluntary context switches: 3308