iterations/neb0_image07_iter184_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 05:04:22
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 0.472 0.239 0.495- 6 1.63 5 1.64
2 0.599 0.464 0.420- 8 1.64 6 1.64
3 0.305 0.348 0.681- 7 1.65 5 1.65
4 0.353 0.544 0.506- 7 1.65 8 1.65
5 0.333 0.221 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.303 0.451- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.291 0.510 0.655- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.591 0.437- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.345 0.100 0.663- 5 1.48
10 0.222 0.212 0.480- 5 1.49
11 0.664 0.236 0.328- 6 1.49
12 0.712 0.285 0.563- 6 1.49
13 0.148 0.549 0.656- 7 1.49
14 0.369 0.583 0.759- 7 1.49
15 0.346 0.904 0.497- 18 0.75
16 0.463 0.645 0.303- 8 1.48
17 0.560 0.692 0.526- 8 1.48
18 0.317 0.846 0.534- 15 0.75
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)
0.471976640 0.238642970 0.494610040
0.598740930 0.463822160 0.419826420
0.304851570 0.348180850 0.681150890
0.353269210 0.544132710 0.505816390
0.332549350 0.221253020 0.579291130
0.615675320 0.303232710 0.451087290
0.291044410 0.510372730 0.654520530
0.496036940 0.590934110 0.436949050
0.345233550 0.100101410 0.663399600
0.221776490 0.212250760 0.480190580
0.664072710 0.235895240 0.327668780
0.712331770 0.284956930 0.562718880
0.147644600 0.548958740 0.655865680
0.368559440 0.583382720 0.758576280
0.346218260 0.904226400 0.496922300
0.463350870 0.645037750 0.303192570
0.559525920 0.691542490 0.525769790
0.317227960 0.845594120 0.533501610
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)
0.47197664 0.23864297 0.49461004
0.59874093 0.46382216 0.41982642
0.30485157 0.34818085 0.68115089
0.35326921 0.54413271 0.50581639
0.33254935 0.22125302 0.57929113
0.61567532 0.30323271 0.45108729
0.29104441 0.51037273 0.65452053
0.49603694 0.59093411 0.43694905
0.34523355 0.10010141 0.66339960
0.22177649 0.21225076 0.48019058
0.66407271 0.23589524 0.32766878
0.71233177 0.28495693 0.56271888
0.14764460 0.54895874 0.65586568
0.36855944 0.58338272 0.75857628
0.34621826 0.90422640 0.49692230
0.46335087 0.64503775 0.30319257
0.55952592 0.69154249 0.52576979
0.31722796 0.84559412 0.53350161
position of ions in cartesian coordinates (Angst):
4.71976640 2.38642970 4.94610040
5.98740930 4.63822160 4.19826420
3.04851570 3.48180850 6.81150890
3.53269210 5.44132710 5.05816390
3.32549350 2.21253020 5.79291130
6.15675320 3.03232710 4.51087290
2.91044410 5.10372730 6.54520530
4.96036940 5.90934110 4.36949050
3.45233550 1.00101410 6.63399600
2.21776490 2.12250760 4.80190580
6.64072710 2.35895240 3.27668780
7.12331770 2.84956930 5.62718880
1.47644600 5.48958740 6.55865680
3.68559440 5.83382720 7.58576280
3.46218260 9.04226400 4.96922300
4.63350870 6.45037750 3.03192570
5.59525920 6.91542490 5.25769790
3.17227960 8.45594120 5.33501610
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3715628E+03 (-0.1432447E+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 = 1109.99923874
-Hartree energ DENC = -2901.02848698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19158938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00011037
eigenvalues EBANDS = -270.32426436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.56278439 eV
energy without entropy = 371.56289477 energy(sigma->0) = 371.56282119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682529E+03 (-0.3556442E+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 = 1109.99923874
-Hartree energ DENC = -2901.02848698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19158938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00745402
eigenvalues EBANDS = -638.58471688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30989628 eV
energy without entropy = 3.30244226 energy(sigma->0) = 3.30741161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9978973E+02 (-0.9946945E+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 = 1109.99923874
-Hartree energ DENC = -2901.02848698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19158938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01550891
eigenvalues EBANDS = -738.38249777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47982972 eV
energy without entropy = -96.49533864 energy(sigma->0) = -96.48499936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4604367E+01 (-0.4592367E+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 = 1109.99923874
-Hartree energ DENC = -2901.02848698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19158938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01950382
eigenvalues EBANDS = -742.99085943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08419648 eV
energy without entropy = -101.10370029 energy(sigma->0) = -101.09069775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9439752E-01 (-0.9433355E-01)
number of electron 49.9999939 magnetization
augmentation part 2.6907014 magnetization
Broyden mixing:
rms(total) = 0.22665E+01 rms(broyden)= 0.22656E+01
rms(prec ) = 0.27675E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -2901.02848698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19158938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01920726
eigenvalues EBANDS = -743.08496039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17859399 eV
energy without entropy = -101.19780125 energy(sigma->0) = -101.18499641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8602096E+01 (-0.3052203E+01)
number of electron 49.9999946 magnetization
augmentation part 2.1249912 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11888E+01
rms(prec ) = 0.13213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3002.35060187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99431139
PAW double counting = 3154.95195026 -3093.32967138
entropy T*S EENTRO = 0.02188073
eigenvalues EBANDS = -638.49875675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57649768 eV
energy without entropy = -92.59837841 energy(sigma->0) = -92.58379126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8571284E+00 (-0.1731585E+00)
number of electron 49.9999947 magnetization
augmentation part 2.0384254 magnetization
Broyden mixing:
rms(total) = 0.47895E+00 rms(broyden)= 0.47889E+00
rms(prec ) = 0.58245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1136 1.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3028.96635220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17289440
PAW double counting = 4874.86324577 -4813.36670720
entropy T*S EENTRO = 0.01923890
eigenvalues EBANDS = -613.07607894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71936933 eV
energy without entropy = -91.73860823 energy(sigma->0) = -91.72578230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3715800E+00 (-0.5281921E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0577264 magnetization
Broyden mixing:
rms(total) = 0.16347E+00 rms(broyden)= 0.16346E+00
rms(prec ) = 0.22224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.1995 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3044.50570489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45827390
PAW double counting = 5640.32625522 -5578.84032722
entropy T*S EENTRO = 0.01649124
eigenvalues EBANDS = -598.43716755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34778937 eV
energy without entropy = -91.36428061 energy(sigma->0) = -91.35328645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8139925E-01 (-0.1313692E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0601478 magnetization
Broyden mixing:
rms(total) = 0.41997E-01 rms(broyden)= 0.41976E-01
rms(prec ) = 0.84719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
2.4272 1.0996 1.0996 1.6615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3060.26151175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45630703
PAW double counting = 5942.52109675 -5881.08908861
entropy T*S EENTRO = 0.01586164
eigenvalues EBANDS = -583.54344512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26639013 eV
energy without entropy = -91.28225176 energy(sigma->0) = -91.27167734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8435232E-02 (-0.4196180E-02)
number of electron 49.9999947 magnetization
augmentation part 2.0498131 magnetization
Broyden mixing:
rms(total) = 0.29417E-01 rms(broyden)= 0.29406E-01
rms(prec ) = 0.52663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
2.4956 2.4956 0.9588 1.1697 1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3069.90347582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83182632
PAW double counting = 5957.15037968 -5895.73226210
entropy T*S EENTRO = 0.01634817
eigenvalues EBANDS = -574.25516107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25795489 eV
energy without entropy = -91.27430307 energy(sigma->0) = -91.26340428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4273350E-02 (-0.1195358E-02)
number of electron 49.9999947 magnetization
augmentation part 2.0565964 magnetization
Broyden mixing:
rms(total) = 0.14035E-01 rms(broyden)= 0.14027E-01
rms(prec ) = 0.29539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
2.7474 1.9816 1.7065 0.9649 1.1756 1.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3071.45859329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75307403
PAW double counting = 5878.45405174 -5816.99016236
entropy T*S EENTRO = 0.01654846
eigenvalues EBANDS = -572.67153677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26222824 eV
energy without entropy = -91.27877671 energy(sigma->0) = -91.26774440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2781152E-02 (-0.2454769E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0560343 magnetization
Broyden mixing:
rms(total) = 0.92155E-02 rms(broyden)= 0.92148E-02
rms(prec ) = 0.18693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7948
3.6584 2.5542 2.0518 1.1562 1.1562 0.9641 1.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3074.28553394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85361541
PAW double counting = 5899.03347692 -5837.57002341
entropy T*S EENTRO = 0.01641353
eigenvalues EBANDS = -569.94734785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26500940 eV
energy without entropy = -91.28142292 energy(sigma->0) = -91.27048057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3954723E-02 (-0.1601792E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0548982 magnetization
Broyden mixing:
rms(total) = 0.51890E-02 rms(broyden)= 0.51867E-02
rms(prec ) = 0.95447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7291
3.7515 2.4584 2.1446 0.9358 1.1257 1.1257 1.1453 1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.07744619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86552542
PAW double counting = 5892.97343669 -5831.50569650
entropy T*S EENTRO = 0.01640226
eigenvalues EBANDS = -568.17557573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26896412 eV
energy without entropy = -91.28536638 energy(sigma->0) = -91.27443154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2615140E-02 (-0.5275084E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0555247 magnetization
Broyden mixing:
rms(total) = 0.34687E-02 rms(broyden)= 0.34670E-02
rms(prec ) = 0.63703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8621
5.0761 2.4831 2.4831 0.9066 1.0373 1.2462 1.2462 1.1399 1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.40081372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86454174
PAW double counting = 5895.87317645 -5834.40589067
entropy T*S EENTRO = 0.01663273
eigenvalues EBANDS = -567.85361574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27157926 eV
energy without entropy = -91.28821199 energy(sigma->0) = -91.27712350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2022502E-02 (-0.3855055E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0543768 magnetization
Broyden mixing:
rms(total) = 0.31896E-02 rms(broyden)= 0.31879E-02
rms(prec ) = 0.47468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
5.7849 2.7216 2.2298 1.8825 1.1247 1.1247 0.9371 0.9371 0.9996 0.9996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.87460775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87654006
PAW double counting = 5902.41354091 -5840.95049541
entropy T*S EENTRO = 0.01665307
eigenvalues EBANDS = -567.38962257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27360176 eV
energy without entropy = -91.29025483 energy(sigma->0) = -91.27915278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.9813583E-03 (-0.1276467E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0545932 magnetization
Broyden mixing:
rms(total) = 0.13065E-02 rms(broyden)= 0.13056E-02
rms(prec ) = 0.23687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
6.8567 3.1767 2.5476 1.9660 1.2399 1.1709 1.1709 0.9528 0.9841 1.0475
1.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.80022087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86643827
PAW double counting = 5898.75156302 -5837.28718733
entropy T*S EENTRO = 0.01657838
eigenvalues EBANDS = -567.45614453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27458312 eV
energy without entropy = -91.29116150 energy(sigma->0) = -91.28010924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.8457626E-03 (-0.1235407E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0549238 magnetization
Broyden mixing:
rms(total) = 0.14321E-02 rms(broyden)= 0.14315E-02
rms(prec ) = 0.19011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9864
6.9771 3.3679 2.5143 2.1756 1.5540 1.0536 1.0536 1.1497 1.1497 0.9612
0.9612 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.75647869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86283655
PAW double counting = 5897.98920020 -5836.52384661
entropy T*S EENTRO = 0.01653879
eigenvalues EBANDS = -567.49806905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27542888 eV
energy without entropy = -91.29196767 energy(sigma->0) = -91.28094181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2107624E-03 (-0.2806030E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0548737 magnetization
Broyden mixing:
rms(total) = 0.67109E-03 rms(broyden)= 0.67073E-03
rms(prec ) = 0.88267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9564
7.0997 3.4650 2.4469 2.4469 1.1022 1.1022 1.1552 1.1552 1.2989 1.2989
1.1016 0.9098 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.73343646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86129236
PAW double counting = 5896.81951012 -5835.35384247
entropy T*S EENTRO = 0.01659639
eigenvalues EBANDS = -567.52014951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27563964 eV
energy without entropy = -91.29223603 energy(sigma->0) = -91.28117177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.9364308E-04 (-0.2013022E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0549270 magnetization
Broyden mixing:
rms(total) = 0.74893E-03 rms(broyden)= 0.74859E-03
rms(prec ) = 0.96251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9999
7.5345 4.1796 2.5072 2.5072 1.8026 1.0897 1.0897 1.1866 1.1866 1.0972
1.0972 0.9095 0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.71421905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86032356
PAW double counting = 5896.61892072 -5835.15302314
entropy T*S EENTRO = 0.01660164
eigenvalues EBANDS = -567.53872695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27573329 eV
energy without entropy = -91.29233493 energy(sigma->0) = -91.28126717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4380442E-04 (-0.6520450E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0548055 magnetization
Broyden mixing:
rms(total) = 0.38314E-03 rms(broyden)= 0.38298E-03
rms(prec ) = 0.50335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9769
7.6786 4.4901 2.6928 2.4837 1.9315 1.1153 1.1153 1.1555 1.1555 1.0733
1.0733 0.9495 0.9045 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.73311484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86192801
PAW double counting = 5897.40327459 -5835.93768703
entropy T*S EENTRO = 0.01658210
eigenvalues EBANDS = -567.52114986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27577709 eV
energy without entropy = -91.29235919 energy(sigma->0) = -91.28130446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1682569E-04 (-0.5976252E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0547413 magnetization
Broyden mixing:
rms(total) = 0.18476E-03 rms(broyden)= 0.18425E-03
rms(prec ) = 0.24827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
7.7951 4.6582 2.7736 2.5116 1.8836 1.1036 1.1036 1.4235 1.1047 1.1047
1.1385 1.1385 0.9332 0.9332 0.8987 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.73573990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86220019
PAW double counting = 5897.43154630 -5835.96596234
entropy T*S EENTRO = 0.01657117
eigenvalues EBANDS = -567.51879928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27579392 eV
energy without entropy = -91.29236509 energy(sigma->0) = -91.28131764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1354469E-04 (-0.1771282E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0547538 magnetization
Broyden mixing:
rms(total) = 0.97932E-04 rms(broyden)= 0.97879E-04
rms(prec ) = 0.13058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9977
8.0033 4.9561 3.0495 2.5820 2.2278 1.8369 1.0860 1.0860 1.1691 1.1691
1.1131 1.1131 0.9355 0.9355 0.8662 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.73401676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86212536
PAW double counting = 5897.47284499 -5836.00734345
entropy T*S EENTRO = 0.01658065
eigenvalues EBANDS = -567.52038820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27580746 eV
energy without entropy = -91.29238812 energy(sigma->0) = -91.28133435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.5117358E-05 (-0.1042721E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0547538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.99923874
-Hartree energ DENC = -3076.73599496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86223995
PAW double counting = 5897.53160786 -5836.06618482
entropy T*S EENTRO = 0.01658085
eigenvalues EBANDS = -567.51845141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27581258 eV
energy without entropy = -91.29239343 energy(sigma->0) = -91.28133953
--------------------------------------------------------------------------------------------------------
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 -79.7324 2 -79.7222 3 -79.6763 4 -79.7562 5 -93.1240
6 -93.1558 7 -93.1697 8 -93.1580 9 -39.6774 10 -39.6441
11 -39.6849 12 -39.6484 13 -39.7585 14 -39.7585 15 -40.5819
16 -39.7501 17 -39.6997 18 -40.5819
E-fermi : -5.7367 XC(G=0): -2.5769 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3680 2.00000
2 -23.8341 2.00000
3 -23.7776 2.00000
4 -23.2622 2.00000
5 -14.2235 2.00000
6 -13.1242 2.00000
7 -12.9288 2.00000
8 -11.0198 2.00000
9 -10.4010 2.00000
10 -9.6327 2.00000
11 -9.3998 2.00000
12 -9.3214 2.00000
13 -9.2082 2.00000
14 -9.0650 2.00000
15 -8.7426 2.00000
16 -8.6353 2.00000
17 -8.1359 2.00000
18 -7.7077 2.00000
19 -7.5018 2.00000
20 -7.2321 2.00000
21 -6.9975 2.00000
22 -6.9182 2.00000
23 -6.2769 2.00090
24 -6.1373 2.01582
25 -5.8939 1.97276
26 0.1991 0.00000
27 0.3536 0.00000
28 0.5612 0.00000
29 0.5710 0.00000
30 0.6910 0.00000
31 1.1738 0.00000
32 1.3885 0.00000
33 1.5120 0.00000
34 1.5727 0.00000
35 1.7684 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3685 2.00000
2 -23.8346 2.00000
3 -23.7780 2.00000
4 -23.2628 2.00000
5 -14.2237 2.00000
6 -13.1246 2.00000
7 -12.9291 2.00000
8 -11.0203 2.00000
9 -10.3997 2.00000
10 -9.6340 2.00000
11 -9.3996 2.00000
12 -9.3231 2.00000
13 -9.2097 2.00000
14 -9.0651 2.00000
15 -8.7419 2.00000
16 -8.6363 2.00000
17 -8.1362 2.00000
18 -7.7089 2.00000
19 -7.5030 2.00000
20 -7.2321 2.00000
21 -6.9986 2.00000
22 -6.9189 2.00000
23 -6.2770 2.00090
24 -6.1369 2.01593
25 -5.8992 1.98641
26 0.3060 0.00000
27 0.3396 0.00000
28 0.4915 0.00000
29 0.7025 0.00000
30 0.7781 0.00000
31 0.9795 0.00000
32 1.2889 0.00000
33 1.5052 0.00000
34 1.5824 0.00000
35 1.7178 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3684 2.00000
2 -23.8346 2.00000
3 -23.7781 2.00000
4 -23.2628 2.00000
5 -14.2230 2.00000
6 -13.1263 2.00000
7 -12.9303 2.00000
8 -11.0199 2.00000
9 -10.3356 2.00000
10 -9.6855 2.00000
11 -9.5193 2.00000
12 -9.3617 2.00000
13 -9.2504 2.00000
14 -8.8458 2.00000
15 -8.7381 2.00000
16 -8.6329 2.00000
17 -8.1680 2.00000
18 -7.7079 2.00000
19 -7.5009 2.00000
20 -7.2275 2.00000
21 -7.0076 2.00000
22 -6.9261 2.00000
23 -6.2740 2.00097
24 -6.1375 2.01579
25 -5.8961 1.97852
26 0.2676 0.00000
27 0.3034 0.00000
28 0.4876 0.00000
29 0.5720 0.00000
30 0.9429 0.00000
31 0.9809 0.00000
32 1.3417 0.00000
33 1.5996 0.00000
34 1.7337 0.00000
35 1.8454 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3684 2.00000
2 -23.8346 2.00000
3 -23.7780 2.00000
4 -23.2629 2.00000
5 -14.2237 2.00000
6 -13.1245 2.00000
7 -12.9290 2.00000
8 -11.0204 2.00000
9 -10.4010 2.00000
10 -9.6333 2.00000
11 -9.4003 2.00000
12 -9.3220 2.00000
13 -9.2088 2.00000
14 -9.0656 2.00000
15 -8.7434 2.00000
16 -8.6350 2.00000
17 -8.1367 2.00000
18 -7.7085 2.00000
19 -7.5025 2.00000
20 -7.2332 2.00000
21 -6.9968 2.00000
22 -6.9191 2.00000
23 -6.2791 2.00085
24 -6.1374 2.01581
25 -5.8954 1.97668
26 0.2413 0.00000
27 0.4523 0.00000
28 0.5226 0.00000
29 0.6858 0.00000
30 0.6943 0.00000
31 0.8093 0.00000
32 1.3482 0.00000
33 1.4600 0.00000
34 1.7293 0.00000
35 1.7903 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3684 2.00000
2 -23.8347 2.00000
3 -23.7780 2.00000
4 -23.2628 2.00000
5 -14.2230 2.00000
6 -13.1264 2.00000
7 -12.9303 2.00000
8 -11.0198 2.00000
9 -10.3340 2.00000
10 -9.6856 2.00000
11 -9.5198 2.00000
12 -9.3624 2.00000
13 -9.2519 2.00000
14 -8.8450 2.00000
15 -8.7371 2.00000
16 -8.6335 2.00000
17 -8.1676 2.00000
18 -7.7081 2.00000
19 -7.5013 2.00000
20 -7.2267 2.00000
21 -7.0080 2.00000
22 -6.9258 2.00000
23 -6.2734 2.00098
24 -6.1366 2.01601
25 -5.9007 1.99008
26 0.2902 0.00000
27 0.3601 0.00000
28 0.4795 0.00000
29 0.6773 0.00000
30 0.9469 0.00000
31 1.0386 0.00000
32 1.3820 0.00000
33 1.4163 0.00000
34 1.5397 0.00000
35 1.6659 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3684 2.00000
2 -23.8345 2.00000
3 -23.7781 2.00000
4 -23.2628 2.00000
5 -14.2230 2.00000
6 -13.1263 2.00000
7 -12.9303 2.00000
8 -11.0198 2.00000
9 -10.3353 2.00000
10 -9.6855 2.00000
11 -9.5195 2.00000
12 -9.3616 2.00000
13 -9.2507 2.00000
14 -8.8458 2.00000
15 -8.7382 2.00000
16 -8.6324 2.00000
17 -8.1682 2.00000
18 -7.7079 2.00000
19 -7.5010 2.00000
20 -7.2276 2.00000
21 -7.0064 2.00000
22 -6.9259 2.00000
23 -6.2756 2.00093
24 -6.1369 2.01595
25 -5.8968 1.98033
26 0.2202 0.00000
27 0.3493 0.00000
28 0.5585 0.00000
29 0.6414 0.00000
30 0.9229 0.00000
31 1.1189 0.00000
32 1.2718 0.00000
33 1.4315 0.00000
34 1.4854 0.00000
35 1.7635 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3684 2.00000
2 -23.8346 2.00000
3 -23.7779 2.00000
4 -23.2629 2.00000
5 -14.2237 2.00000
6 -13.1246 2.00000
7 -12.9291 2.00000
8 -11.0203 2.00000
9 -10.3994 2.00000
10 -9.6342 2.00000
11 -9.3996 2.00000
12 -9.3232 2.00000
13 -9.2098 2.00000
14 -9.0654 2.00000
15 -8.7418 2.00000
16 -8.6356 2.00000
17 -8.1366 2.00000
18 -7.7086 2.00000
19 -7.5030 2.00000
20 -7.2322 2.00000
21 -6.9974 2.00000
22 -6.9188 2.00000
23 -6.2784 2.00087
24 -6.1361 2.01615
25 -5.9004 1.98930
26 0.2710 0.00000
27 0.4177 0.00000
28 0.4971 0.00000
29 0.7174 0.00000
30 0.9290 0.00000
31 0.9806 0.00000
32 1.2042 0.00000
33 1.3470 0.00000
34 1.6486 0.00000
35 1.6954 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3680 2.00000
2 -23.8342 2.00000
3 -23.7777 2.00000
4 -23.2624 2.00000
5 -14.2229 2.00000
6 -13.1262 2.00000
7 -12.9301 2.00000
8 -11.0194 2.00000
9 -10.3336 2.00000
10 -9.6853 2.00000
11 -9.5197 2.00000
12 -9.3620 2.00000
13 -9.2519 2.00000
14 -8.8445 2.00000
15 -8.7368 2.00000
16 -8.6326 2.00000
17 -8.1677 2.00000
18 -7.7075 2.00000
19 -7.5009 2.00000
20 -7.2259 2.00000
21 -7.0063 2.00000
22 -6.9249 2.00000
23 -6.2743 2.00096
24 -6.1352 2.01637
25 -5.9010 1.99073
26 0.2342 0.00000
27 0.3829 0.00000
28 0.5295 0.00000
29 0.6999 0.00000
30 1.0827 0.00000
31 1.1823 0.00000
32 1.3754 0.00000
33 1.4365 0.00000
34 1.5083 0.00000
35 1.6487 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
13.690 -16.775 -0.023 -0.020 -0.003 0.029 0.025 0.004
-16.775 20.584 0.030 0.025 0.004 -0.038 -0.032 -0.005
-0.023 0.030 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.020 0.025 0.013 -10.256 0.063 -0.017 12.670 -0.084
-0.003 0.004 -0.040 0.063 -10.364 0.053 -0.084 12.814
0.029 -0.038 12.655 -0.017 0.053 -15.551 0.023 -0.072
0.025 -0.032 -0.017 12.670 -0.084 0.023 -15.571 0.113
0.004 -0.005 0.053 -0.084 12.814 -0.072 0.113 -15.764
total augmentation occupancy for first ion, spin component: 1
3.030 0.585 0.083 0.068 0.011 0.033 0.027 0.004
0.585 0.141 0.075 0.064 0.010 0.015 0.012 0.002
0.083 0.075 2.255 -0.034 0.081 0.268 -0.019 0.054
0.068 0.064 -0.034 2.293 -0.122 -0.019 0.286 -0.085
0.011 0.010 0.081 -0.122 2.502 0.055 -0.085 0.431
0.033 0.015 0.268 -0.019 0.055 0.036 -0.006 0.016
0.027 0.012 -0.019 0.286 -0.085 -0.006 0.042 -0.024
0.004 0.002 0.054 -0.085 0.431 0.016 -0.024 0.083
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 341.27734 1116.77576 -348.05600 -61.95433 -132.33148 -710.68862
Hartree 992.62811 1598.24754 485.85636 -47.75950 -87.36004 -460.98986
E(xc) -204.49782 -204.11761 -204.88567 0.06436 -0.17104 -0.64010
Local -1908.67499 -3276.80689 -727.60983 111.79431 213.31381 1147.60403
n-local 15.06414 14.94485 15.61392 -1.22111 0.77255 0.91680
augment 7.37755 7.02491 7.85722 0.08754 0.08156 0.75757
Kinetic 746.38286 734.53789 760.90475 -0.79532 5.56365 23.04976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9097637 -1.8604789 -2.7861966 0.2159573 -0.1309980 0.0095644
in kB -4.6619575 -2.9808171 -4.4639810 0.3460019 -0.2098820 0.0153238
external PRESSURE = -4.0355852 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
-----------------------------------------------------------------------------------------------
-.333E+02 0.174E+03 0.607E+02 0.320E+02 -.183E+03 -.687E+02 0.132E+01 0.947E+01 0.807E+01 0.662E-04 -.108E-04 0.776E-05
-.188E+03 -.691E+02 0.110E+03 0.205E+03 0.754E+02 -.119E+03 -.165E+02 -.627E+01 0.945E+01 0.270E-03 0.102E-03 -.217E-03
0.992E+02 0.618E+02 -.214E+03 -.102E+03 -.689E+02 0.238E+03 0.240E+01 0.712E+01 -.242E+02 -.126E-03 0.203E-04 -.400E-04
0.126E+03 -.120E+03 0.807E+02 -.141E+03 0.118E+03 -.964E+02 0.153E+02 0.214E+01 0.156E+02 -.715E-04 0.118E-03 -.964E-04
0.102E+03 0.151E+03 -.132E+02 -.105E+03 -.154E+03 0.131E+02 0.239E+01 0.281E+01 0.461E-01 -.463E-03 0.121E-03 0.463E-03
-.166E+03 0.930E+02 0.380E+02 0.169E+03 -.948E+02 -.379E+02 -.285E+01 0.182E+01 -.158E+00 0.425E-03 0.575E-03 -.226E-03
0.996E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.825E+00 -.209E+01 -.164E+01 0.576E-04 -.231E-03 0.396E-04
-.502E+02 -.162E+03 0.732E+02 0.507E+02 0.166E+03 -.737E+02 -.636E+00 -.351E+01 0.554E+00 0.181E-03 -.271E-03 -.631E-04
0.527E+01 0.424E+02 -.297E+02 -.504E+01 -.451E+02 0.316E+02 -.291E+00 0.265E+01 -.184E+01 -.228E-04 -.373E-04 0.171E-04
0.437E+02 0.194E+02 0.290E+02 -.461E+02 -.196E+02 -.311E+02 0.235E+01 0.185E+00 0.212E+01 -.198E-04 -.471E-05 0.186E-04
-.276E+02 0.268E+02 0.403E+02 0.286E+02 -.282E+02 -.429E+02 -.105E+01 0.145E+01 0.265E+01 0.211E-04 0.196E-04 -.215E-04
-.431E+02 0.142E+02 -.291E+02 0.452E+02 -.145E+02 0.315E+02 -.206E+01 0.400E+00 -.238E+01 0.212E-04 0.309E-04 -.865E-05
0.491E+02 -.201E+02 -.122E+02 -.522E+02 0.210E+02 0.123E+02 0.310E+01 -.828E+00 -.326E-01 0.109E-04 -.563E-06 0.229E-04
-.115E+02 -.297E+02 -.455E+02 0.131E+02 0.312E+02 0.477E+02 -.165E+01 -.156E+01 -.222E+01 -.147E-05 0.224E-04 0.226E-04
-.126E+01 -.151E+02 0.137E+02 0.324E+01 0.191E+02 -.162E+02 -.196E+01 -.397E+01 0.247E+01 0.301E-05 -.301E-04 0.392E-04
0.451E+01 -.283E+02 0.476E+02 -.522E+01 0.295E+02 -.506E+02 0.731E+00 -.118E+01 0.293E+01 0.237E-04 -.176E-06 -.152E-04
-.280E+02 -.411E+02 -.187E+02 0.294E+02 0.433E+02 0.206E+02 -.136E+01 -.217E+01 -.191E+01 -.192E-04 -.351E-06 -.119E-04
0.170E+02 0.474E+01 -.101E+02 -.190E+02 -.872E+01 0.125E+02 0.197E+01 0.395E+01 -.248E+01 0.386E-04 0.407E-04 0.327E-05
-----------------------------------------------------------------------------------------------
-.203E+01 -.104E+02 -.708E+01 -.853E-13 0.711E-13 0.551E-13 0.203E+01 0.104E+02 0.708E+01 0.395E-03 0.465E-03 -.663E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71977 2.38643 4.94610 -0.060270 -0.121739 -0.003195
5.98741 4.63822 4.19826 -0.032933 -0.000561 0.019943
3.04852 3.48181 6.81151 0.053677 0.048848 -0.047405
3.53269 5.44133 5.05816 0.050219 0.139650 -0.058402
3.32549 2.21253 5.79291 0.042903 -0.038920 0.000776
6.15675 3.03233 4.51087 0.057414 0.010419 -0.010494
2.91044 5.10373 6.54521 -0.015767 -0.018559 0.052542
4.96037 5.90934 4.36949 -0.093256 -0.022616 0.057638
3.45234 1.00101 6.63400 -0.054197 -0.032316 0.058362
2.21776 2.12251 4.80191 -0.009388 -0.048350 0.018216
6.64073 2.35895 3.27669 -0.055899 0.011531 -0.002747
7.12332 2.84957 5.62719 0.033283 0.044779 0.024210
1.47645 5.48959 6.55866 -0.014112 0.001382 -0.029142
3.68559 5.83383 7.58576 -0.000648 -0.032441 0.042620
3.46218 9.04226 4.96922 0.016432 0.011345 -0.035467
4.63351 6.45038 3.03193 0.021495 0.032634 -0.091185
5.59526 6.91542 5.25770 0.098756 0.046463 0.003676
3.17228 8.45594 5.33502 -0.037709 -0.031550 0.000054
-----------------------------------------------------------------------------------
total drift: -0.006059 0.023794 -0.001358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2758125780 eV
energy without entropy= -91.2923934302 energy(sigma->0) = -91.28133953
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
3 1.241 2.960 0.006 4.207
4 1.239 2.966 0.005 4.210
5 0.673 0.956 0.305 1.935
6 0.671 0.957 0.310 1.938
7 0.676 0.961 0.302 1.938
8 0.675 0.957 0.303 1.935
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.72 1.24 26.14
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): 162.217
User time (sec): 161.337
System time (sec): 0.880
Elapsed time (sec): 162.399
Maximum memory used (kb): 890428.
Average memory used (kb): N/A
Minor page faults: 177870
Major page faults: 0
Voluntary context switches: 3255