./iterations/neb0_image09_iter7_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:46:45
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 0.215 0.496- 5 1.64 6 1.64
2 0.564 0.450 0.397- 6 1.65 8 1.66
3 0.327 0.355 0.676- 5 1.65 7 1.65
4 0.369 0.590 0.538- 8 1.61 7 1.71
5 0.336 0.216 0.588- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.604 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.293 0.517 0.672- 14 1.50 13 1.50 3 1.65 4 1.71
8 0.503 0.596 0.449- 17 1.49 16 1.55 4 1.61 2 1.66
9 0.343 0.106 0.686- 5 1.48
10 0.218 0.206 0.499- 5 1.48
11 0.658 0.226 0.326- 6 1.48
12 0.704 0.305 0.555- 6 1.49
13 0.144 0.531 0.663- 7 1.50
14 0.346 0.572 0.801- 7 1.50
15 0.321 0.887 0.416- 18 0.68
16 0.496 0.676 0.317- 8 1.55
17 0.608 0.665 0.531- 8 1.49
18 0.305 0.861 0.477- 15 0.68
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)
0.471717820 0.215441700 0.496178560
0.563615470 0.450226910 0.397475130
0.326802440 0.355319730 0.675697590
0.368842860 0.590139060 0.537759220
0.336301000 0.216355690 0.588063360
0.604121280 0.297094740 0.444555200
0.292806980 0.516753980 0.672205040
0.503150720 0.596314610 0.449447330
0.343391360 0.105888700 0.685981360
0.218361480 0.205844770 0.498515610
0.658167590 0.225937520 0.326147810
0.703760410 0.305309360 0.555095380
0.143727030 0.531186960 0.662561900
0.345983180 0.571777590 0.800663970
0.320569560 0.887367730 0.415710700
0.495689140 0.676426530 0.317285310
0.607717420 0.664596300 0.531034890
0.305360420 0.860536080 0.476679670
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)
0.47171782 0.21544170 0.49617856
0.56361547 0.45022691 0.39747513
0.32680244 0.35531973 0.67569759
0.36884286 0.59013906 0.53775922
0.33630100 0.21635569 0.58806336
0.60412128 0.29709474 0.44455520
0.29280698 0.51675398 0.67220504
0.50315072 0.59631461 0.44944733
0.34339136 0.10588870 0.68598136
0.21836148 0.20584477 0.49851561
0.65816759 0.22593752 0.32614781
0.70376041 0.30530936 0.55509538
0.14372703 0.53118696 0.66256190
0.34598318 0.57177759 0.80066397
0.32056956 0.88736773 0.41571070
0.49568914 0.67642653 0.31728531
0.60771742 0.66459630 0.53103489
0.30536042 0.86053608 0.47667967
position of ions in cartesian coordinates (Angst):
4.71717820 2.15441700 4.96178560
5.63615470 4.50226910 3.97475130
3.26802440 3.55319730 6.75697590
3.68842860 5.90139060 5.37759220
3.36301000 2.16355690 5.88063360
6.04121280 2.97094740 4.44555200
2.92806980 5.16753980 6.72205040
5.03150720 5.96314610 4.49447330
3.43391360 1.05888700 6.85981360
2.18361480 2.05844770 4.98515610
6.58167590 2.25937520 3.26147810
7.03760410 3.05309360 5.55095380
1.43727030 5.31186960 6.62561900
3.45983180 5.71777590 8.00663970
3.20569560 8.87367730 4.15710700
4.95689140 6.76426530 3.17285310
6.07717420 6.64596300 5.31034890
3.05360420 8.60536080 4.76679670
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3724781E+03 (-0.1428025E+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 = 1048.65574681
-Hartree energ DENC = -2841.66148189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93683022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01859936
eigenvalues EBANDS = -267.19636342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.47814909 eV
energy without entropy = 372.45954973 energy(sigma->0) = 372.47194930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3702938E+03 (-0.3578437E+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 = 1048.65574681
-Hartree energ DENC = -2841.66148189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93683022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00325529
eigenvalues EBANDS = -637.47483920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.18432923 eV
energy without entropy = 2.18107395 energy(sigma->0) = 2.18324414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9891988E+02 (-0.9859869E+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 = 1048.65574681
-Hartree energ DENC = -2841.66148189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93683022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01251143
eigenvalues EBANDS = -736.40397883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73555426 eV
energy without entropy = -96.74806569 energy(sigma->0) = -96.73972473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4285667E+01 (-0.4275167E+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 = 1048.65574681
-Hartree energ DENC = -2841.66148189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93683022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01234380
eigenvalues EBANDS = -740.68947826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02122132 eV
energy without entropy = -101.03356512 energy(sigma->0) = -101.02533592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8467808E-01 (-0.8462685E-01)
number of electron 49.9999933 magnetization
augmentation part 2.7004183 magnetization
Broyden mixing:
rms(total) = 0.22607E+01 rms(broyden)= 0.22598E+01
rms(prec ) = 0.27687E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -2841.66148189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93683022
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01229115
eigenvalues EBANDS = -740.77410369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10589940 eV
energy without entropy = -101.11819054 energy(sigma->0) = -101.10999645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8721054E+01 (-0.3086531E+01)
number of electron 49.9999940 magnetization
augmentation part 2.1264186 magnetization
Broyden mixing:
rms(total) = 0.11820E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.13169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
1.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -2942.97074832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.79095441
PAW double counting = 3124.25003905 -3062.61664956
entropy T*S EENTRO = 0.01257655
eigenvalues EBANDS = -636.14191583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.38484569 eV
energy without entropy = -92.39742224 energy(sigma->0) = -92.38903788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8903094E+00 (-0.1764271E+00)
number of electron 49.9999940 magnetization
augmentation part 2.0425797 magnetization
Broyden mixing:
rms(total) = 0.47816E+00 rms(broyden)= 0.47810E+00
rms(prec ) = 0.58307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.1076 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -2968.53421516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94996833
PAW double counting = 4780.97175197 -4719.44568637
entropy T*S EENTRO = 0.01225192
eigenvalues EBANDS = -611.73950504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49453634 eV
energy without entropy = -91.50678826 energy(sigma->0) = -91.49862032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3810055E+00 (-0.5670890E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0612462 magnetization
Broyden mixing:
rms(total) = 0.16357E+00 rms(broyden)= 0.16356E+00
rms(prec ) = 0.22220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.1795 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -2983.94009369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26618478
PAW double counting = 5522.76508383 -5461.24899427
entropy T*S EENTRO = 0.01197136
eigenvalues EBANDS = -597.25858087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11353085 eV
energy without entropy = -91.12550221 energy(sigma->0) = -91.11752131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8011717E-01 (-0.1302329E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0624209 magnetization
Broyden mixing:
rms(total) = 0.43594E-01 rms(broyden)= 0.43571E-01
rms(prec ) = 0.86070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.3840 1.0892 1.0892 1.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -2999.38734318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25952060
PAW double counting = 5801.85584847 -5740.39294946
entropy T*S EENTRO = 0.01186715
eigenvalues EBANDS = -582.67125527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03341369 eV
energy without entropy = -91.04528083 energy(sigma->0) = -91.03736940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8731585E-02 (-0.3317284E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0541465 magnetization
Broyden mixing:
rms(total) = 0.27322E-01 rms(broyden)= 0.27312E-01
rms(prec ) = 0.52841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
2.4537 2.4537 0.9545 1.1550 1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3007.99690678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60372490
PAW double counting = 5819.36548579 -5757.91408271
entropy T*S EENTRO = 0.01187257
eigenvalues EBANDS = -574.38567387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02468210 eV
energy without entropy = -91.03655467 energy(sigma->0) = -91.02863962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4018139E-02 (-0.1050452E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0601349 magnetization
Broyden mixing:
rms(total) = 0.14881E-01 rms(broyden)= 0.14874E-01
rms(prec ) = 0.30434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
2.4788 2.4377 0.9733 1.0919 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3010.41871513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56608751
PAW double counting = 5748.92591955 -5687.43437530
entropy T*S EENTRO = 0.01190489
eigenvalues EBANDS = -571.97041978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02870024 eV
energy without entropy = -91.04060513 energy(sigma->0) = -91.03266853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2043064E-02 (-0.1590209E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0588228 magnetization
Broyden mixing:
rms(total) = 0.98335E-02 rms(broyden)= 0.98327E-02
rms(prec ) = 0.21348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
3.2661 2.4742 1.9608 1.1532 1.1532 0.9355 1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3012.43248450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63962571
PAW double counting = 5763.48610432 -5701.99591553
entropy T*S EENTRO = 0.01185827
eigenvalues EBANDS = -570.03082958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03074330 eV
energy without entropy = -91.04260157 energy(sigma->0) = -91.03469606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4782055E-02 (-0.3447584E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0570242 magnetization
Broyden mixing:
rms(total) = 0.73075E-02 rms(broyden)= 0.73014E-02
rms(prec ) = 0.11965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
3.6195 2.4402 2.1444 1.1243 1.1243 0.9397 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3014.88055458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68130427
PAW double counting = 5764.85333372 -5703.35702660
entropy T*S EENTRO = 0.01180189
eigenvalues EBANDS = -567.63528207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03552536 eV
energy without entropy = -91.04732725 energy(sigma->0) = -91.03945932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1291514E-02 (-0.4991002E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0577406 magnetization
Broyden mixing:
rms(total) = 0.42813E-02 rms(broyden)= 0.42808E-02
rms(prec ) = 0.79635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
4.2161 2.4199 2.3753 1.1116 1.1116 1.1449 1.1449 0.9326 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.08131613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67712947
PAW double counting = 5762.08281720 -5700.58526839
entropy T*S EENTRO = 0.01183069
eigenvalues EBANDS = -567.43290772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03681687 eV
energy without entropy = -91.04864757 energy(sigma->0) = -91.04076044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2648305E-02 (-0.8658156E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0577238 magnetization
Broyden mixing:
rms(total) = 0.36588E-02 rms(broyden)= 0.36544E-02
rms(prec ) = 0.57944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
5.5760 2.7132 2.1754 1.6034 1.1167 1.1167 0.9361 0.9361 1.0430 1.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.44624275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67747423
PAW double counting = 5763.89423908 -5702.39832290
entropy T*S EENTRO = 0.01185690
eigenvalues EBANDS = -567.06936774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03946518 eV
energy without entropy = -91.05132208 energy(sigma->0) = -91.04341748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1263502E-02 (-0.1520093E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0573949 magnetization
Broyden mixing:
rms(total) = 0.24028E-02 rms(broyden)= 0.24025E-02
rms(prec ) = 0.36866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8537
6.0873 2.6539 2.4793 1.8862 1.0664 1.0664 1.1273 1.1273 0.9053 0.9956
0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.52827141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67299746
PAW double counting = 5762.48018595 -5700.98470947
entropy T*S EENTRO = 0.01184594
eigenvalues EBANDS = -566.98367516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04072868 eV
energy without entropy = -91.05257462 energy(sigma->0) = -91.04467733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1026894E-02 (-0.1913993E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0577256 magnetization
Broyden mixing:
rms(total) = 0.96492E-03 rms(broyden)= 0.96199E-03
rms(prec ) = 0.16859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
7.0165 3.2152 2.5257 2.0838 1.0534 1.0534 1.2607 1.1243 1.1243 1.0121
1.0121 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.53959460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67048712
PAW double counting = 5762.98318781 -5701.48721708
entropy T*S EENTRO = 0.01183538
eigenvalues EBANDS = -566.97135222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04175557 eV
energy without entropy = -91.05359095 energy(sigma->0) = -91.04570070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4498146E-03 (-0.4278244E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0577289 magnetization
Broyden mixing:
rms(total) = 0.12484E-02 rms(broyden)= 0.12483E-02
rms(prec ) = 0.16095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
7.2538 3.6053 2.5651 2.2154 1.5065 1.0406 1.0406 1.0701 1.0701 1.0920
1.0920 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.49994429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66778621
PAW double counting = 5763.04068212 -5701.54477049
entropy T*S EENTRO = 0.01183612
eigenvalues EBANDS = -567.00869307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04220539 eV
energy without entropy = -91.05404150 energy(sigma->0) = -91.04615076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1358517E-03 (-0.1031182E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0577258 magnetization
Broyden mixing:
rms(total) = 0.65850E-03 rms(broyden)= 0.65843E-03
rms(prec ) = 0.86337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0164
7.5166 4.2313 2.5268 2.5268 1.8379 1.0860 1.0860 1.1548 1.1548 1.1277
1.1277 0.9835 0.9835 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.48934677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66718111
PAW double counting = 5762.99838566 -5701.50229376
entropy T*S EENTRO = 0.01184000
eigenvalues EBANDS = -567.01900549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04234124 eV
energy without entropy = -91.05418124 energy(sigma->0) = -91.04628791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.8925189E-04 (-0.2877318E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0575645 magnetization
Broyden mixing:
rms(total) = 0.53151E-03 rms(broyden)= 0.53071E-03
rms(prec ) = 0.67481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9328
7.5129 4.2803 2.5495 2.5495 1.8665 1.0893 1.0893 1.1307 1.1307 1.1422
0.9056 0.9211 0.9211 0.9519 0.9519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.49220668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66790396
PAW double counting = 5763.44475925 -5701.94887201
entropy T*S EENTRO = 0.01184435
eigenvalues EBANDS = -567.01675737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04243049 eV
energy without entropy = -91.05427484 energy(sigma->0) = -91.04637861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1005576E-04 (-0.2937885E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0575937 magnetization
Broyden mixing:
rms(total) = 0.27338E-03 rms(broyden)= 0.27336E-03
rms(prec ) = 0.34423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
7.7683 4.7772 2.7055 2.7055 1.9847 1.1105 1.1105 1.3293 1.3293 1.4562
1.1391 1.1391 0.9509 0.9509 0.9173 0.7858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.48502658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66754830
PAW double counting = 5763.32620549 -5701.83023099
entropy T*S EENTRO = 0.01184153
eigenvalues EBANDS = -567.02367631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04244055 eV
energy without entropy = -91.05428207 energy(sigma->0) = -91.04638772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.1507428E-04 (-0.6825835E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0576524 magnetization
Broyden mixing:
rms(total) = 0.30836E-03 rms(broyden)= 0.30799E-03
rms(prec ) = 0.39205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
7.8784 4.8740 2.9065 2.6296 2.0360 1.7516 1.1075 1.1075 1.0978 1.0978
0.8984 0.9124 0.9124 0.9921 0.9921 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.48329874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66746446
PAW double counting = 5763.14707722 -5701.65109753
entropy T*S EENTRO = 0.01183942
eigenvalues EBANDS = -567.02533846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04245562 eV
energy without entropy = -91.05429504 energy(sigma->0) = -91.04640209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5053998E-06 (-0.8912017E-07)
number of electron 49.9999942 magnetization
augmentation part 2.0576524 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.65574681
-Hartree energ DENC = -3015.48796532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66773023
PAW double counting = 5763.21477005 -5701.71885566
entropy T*S EENTRO = 0.01184120
eigenvalues EBANDS = -567.02087463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04245613 eV
energy without entropy = -91.05429732 energy(sigma->0) = -91.04640319
--------------------------------------------------------------------------------------------------------
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 -79.7215 2 -79.5541 3 -79.8115 4 -79.9270 5 -93.1619
6 -93.0928 7 -93.5374 8 -93.0761 9 -39.7329 10 -39.7322
11 -39.6674 12 -39.6179 13 -39.9419 14 -39.9304 15 -40.9287
16 -39.2397 17 -39.3236 18 -40.9379
E-fermi : -5.5777 XC(G=0): -2.6057 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.8782 2.00000
3 -23.7258 2.00000
4 -23.2289 2.00000
5 -14.2774 2.00000
6 -13.1181 2.00000
7 -12.9656 2.00000
8 -11.0699 2.00000
9 -10.2841 2.00000
10 -9.6836 2.00000
11 -9.5314 2.00000
12 -9.3209 2.00000
13 -9.2057 2.00000
14 -8.9540 2.00000
15 -8.8475 2.00000
16 -8.4232 2.00000
17 -8.0771 2.00000
18 -7.7922 2.00000
19 -7.6147 2.00000
20 -7.1951 2.00000
21 -6.9402 2.00000
22 -6.8529 2.00000
23 -6.3078 2.00000
24 -6.1347 2.00059
25 -5.7439 1.99523
26 0.1511 0.00000
27 0.2616 0.00000
28 0.4110 0.00000
29 0.6123 0.00000
30 0.6856 0.00000
31 1.2505 0.00000
32 1.4181 0.00000
33 1.4663 0.00000
34 1.6376 0.00000
35 1.8118 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.8786 2.00000
3 -23.7263 2.00000
4 -23.2295 2.00000
5 -14.2776 2.00000
6 -13.1187 2.00000
7 -12.9657 2.00000
8 -11.0704 2.00000
9 -10.2823 2.00000
10 -9.6856 2.00000
11 -9.5321 2.00000
12 -9.3212 2.00000
13 -9.2069 2.00000
14 -8.9543 2.00000
15 -8.8474 2.00000
16 -8.4239 2.00000
17 -8.0778 2.00000
18 -7.7928 2.00000
19 -7.6156 2.00000
20 -7.1966 2.00000
21 -6.9414 2.00000
22 -6.8541 2.00000
23 -6.3039 2.00000
24 -6.1378 2.00054
25 -5.7485 2.00527
26 0.2238 0.00000
27 0.2605 0.00000
28 0.5729 0.00000
29 0.5974 0.00000
30 0.6902 0.00000
31 0.8965 0.00000
32 1.3728 0.00000
33 1.5911 0.00000
34 1.6656 0.00000
35 1.7288 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3246 2.00000
2 -23.8788 2.00000
3 -23.7262 2.00000
4 -23.2295 2.00000
5 -14.2771 2.00000
6 -13.1194 2.00000
7 -12.9664 2.00000
8 -11.0691 2.00000
9 -10.2572 2.00000
10 -9.6469 2.00000
11 -9.6431 2.00000
12 -9.3424 2.00000
13 -9.1979 2.00000
14 -8.9103 2.00000
15 -8.8085 2.00000
16 -8.4236 2.00000
17 -8.0988 2.00000
18 -7.7914 2.00000
19 -7.6150 2.00000
20 -7.1972 2.00000
21 -6.9455 2.00000
22 -6.8577 2.00000
23 -6.3071 2.00000
24 -6.1369 2.00056
25 -5.7419 1.99056
26 0.2200 0.00000
27 0.3358 0.00000
28 0.4965 0.00000
29 0.5373 0.00000
30 0.9007 0.00000
31 1.1014 0.00000
32 1.2811 0.00000
33 1.4562 0.00000
34 1.6010 0.00000
35 1.6476 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.8786 2.00000
3 -23.7263 2.00000
4 -23.2294 2.00000
5 -14.2776 2.00000
6 -13.1184 2.00000
7 -12.9658 2.00000
8 -11.0704 2.00000
9 -10.2842 2.00000
10 -9.6840 2.00000
11 -9.5318 2.00000
12 -9.3215 2.00000
13 -9.2065 2.00000
14 -8.9549 2.00000
15 -8.8479 2.00000
16 -8.4227 2.00000
17 -8.0784 2.00000
18 -7.7928 2.00000
19 -7.6156 2.00000
20 -7.1965 2.00000
21 -6.9398 2.00000
22 -6.8531 2.00000
23 -6.3093 2.00000
24 -6.1355 2.00058
25 -5.7462 2.00048
26 0.2115 0.00000
27 0.3148 0.00000
28 0.4755 0.00000
29 0.6282 0.00000
30 0.7192 0.00000
31 0.8183 0.00000
32 1.3138 0.00000
33 1.5754 0.00000
34 1.7198 0.00000
35 1.8045 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3246 2.00000
2 -23.8787 2.00000
3 -23.7262 2.00000
4 -23.2295 2.00000
5 -14.2771 2.00000
6 -13.1196 2.00000
7 -12.9664 2.00000
8 -11.0690 2.00000
9 -10.2551 2.00000
10 -9.6478 2.00000
11 -9.6443 2.00000
12 -9.3420 2.00000
13 -9.1984 2.00000
14 -8.9104 2.00000
15 -8.8079 2.00000
16 -8.4237 2.00000
17 -8.0988 2.00000
18 -7.7914 2.00000
19 -7.6148 2.00000
20 -7.1973 2.00000
21 -6.9460 2.00000
22 -6.8580 2.00000
23 -6.3025 2.00000
24 -6.1395 2.00052
25 -5.7459 1.99970
26 0.2830 0.00000
27 0.3478 0.00000
28 0.5506 0.00000
29 0.6606 0.00000
30 0.8826 0.00000
31 1.0050 0.00000
32 1.2162 0.00000
33 1.4060 0.00000
34 1.4968 0.00000
35 1.5306 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.8786 2.00000
3 -23.7262 2.00000
4 -23.2295 2.00000
5 -14.2771 2.00000
6 -13.1194 2.00000
7 -12.9664 2.00000
8 -11.0691 2.00000
9 -10.2570 2.00000
10 -9.6467 2.00000
11 -9.6433 2.00000
12 -9.3424 2.00000
13 -9.1983 2.00000
14 -8.9104 2.00000
15 -8.8085 2.00000
16 -8.4226 2.00000
17 -8.0993 2.00000
18 -7.7918 2.00000
19 -7.6150 2.00000
20 -7.1975 2.00000
21 -6.9444 2.00000
22 -6.8568 2.00000
23 -6.3076 2.00000
24 -6.1371 2.00056
25 -5.7434 1.99411
26 0.2465 0.00000
27 0.3259 0.00000
28 0.5707 0.00000
29 0.6799 0.00000
30 0.8873 0.00000
31 1.0183 0.00000
32 1.2023 0.00000
33 1.3394 0.00000
34 1.4742 0.00000
35 1.6456 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.8785 2.00000
3 -23.7263 2.00000
4 -23.2295 2.00000
5 -14.2776 2.00000
6 -13.1186 2.00000
7 -12.9658 2.00000
8 -11.0704 2.00000
9 -10.2821 2.00000
10 -9.6855 2.00000
11 -9.5321 2.00000
12 -9.3212 2.00000
13 -9.2072 2.00000
14 -8.9548 2.00000
15 -8.8473 2.00000
16 -8.4227 2.00000
17 -8.0783 2.00000
18 -7.7929 2.00000
19 -7.6155 2.00000
20 -7.1969 2.00000
21 -6.9405 2.00000
22 -6.8533 2.00000
23 -6.3046 2.00000
24 -6.1377 2.00055
25 -5.7501 2.00858
26 0.1880 0.00000
27 0.3085 0.00000
28 0.5828 0.00000
29 0.6424 0.00000
30 0.8050 0.00000
31 1.0277 0.00000
32 1.1881 0.00000
33 1.4007 0.00000
34 1.5837 0.00000
35 1.7528 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.8782 2.00000
3 -23.7259 2.00000
4 -23.2291 2.00000
5 -14.2769 2.00000
6 -13.1194 2.00000
7 -12.9661 2.00000
8 -11.0686 2.00000
9 -10.2546 2.00000
10 -9.6475 2.00000
11 -9.6438 2.00000
12 -9.3416 2.00000
13 -9.1986 2.00000
14 -8.9100 2.00000
15 -8.8077 2.00000
16 -8.4223 2.00000
17 -8.0990 2.00000
18 -7.7911 2.00000
19 -7.6144 2.00000
20 -7.1972 2.00000
21 -6.9444 2.00000
22 -6.8566 2.00000
23 -6.3026 2.00000
24 -6.1389 2.00053
25 -5.7468 2.00162
26 0.2396 0.00000
27 0.3845 0.00000
28 0.5546 0.00000
29 0.7222 0.00000
30 0.9844 0.00000
31 1.1747 0.00000
32 1.2018 0.00000
33 1.3482 0.00000
34 1.4768 0.00000
35 1.5912 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
13.685 -16.769 -0.039 -0.020 0.002 0.049 0.025 -0.002
-16.769 20.577 0.050 0.026 -0.002 -0.063 -0.032 0.003
-0.039 0.050 -10.251 0.014 -0.036 12.663 -0.018 0.049
-0.020 0.026 0.014 -10.261 0.067 -0.018 12.677 -0.090
0.002 -0.002 -0.036 0.067 -10.350 0.049 -0.090 12.795
0.049 -0.063 12.663 -0.018 0.049 -15.563 0.024 -0.065
0.025 -0.032 -0.018 12.677 -0.090 0.024 -15.581 0.121
-0.002 0.003 0.049 -0.090 12.795 -0.065 0.121 -15.739
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.139 0.069 -0.008 0.056 0.028 -0.003
0.580 0.141 0.127 0.065 -0.006 0.026 0.013 -0.001
0.139 0.127 2.265 -0.030 0.073 0.277 -0.019 0.050
0.069 0.065 -0.030 2.308 -0.131 -0.019 0.295 -0.091
-0.008 -0.006 0.073 -0.131 2.468 0.050 -0.091 0.413
0.056 0.026 0.277 -0.019 0.050 0.038 -0.006 0.014
0.028 0.013 -0.019 0.295 -0.091 -0.006 0.044 -0.026
-0.003 -0.001 0.050 -0.091 0.413 0.014 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 82.15951 1216.05992 -249.56579 -84.09204 -58.39834 -740.00170
Hartree 781.50477 1679.12271 554.86856 -57.19048 -41.74321 -473.51598
E(xc) -204.48372 -203.82945 -204.48696 -0.06887 -0.14822 -0.63195
Local -1443.04813 -3456.31946 -889.08820 139.42079 95.85578 1187.59259
n-local 15.38865 12.57005 13.94283 0.17938 1.19057 -0.33323
augment 7.58301 7.11867 7.83941 0.10896 0.01574 0.92013
Kinetic 750.66026 733.92016 754.66847 1.65700 3.65004 26.42112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7025946 -3.8243506 -4.2886288 0.0147573 0.4223487 0.4509783
in kB -4.3300357 -6.1272879 -6.8711438 0.0236439 0.6766776 0.7225473
external PRESSURE = -5.7761558 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.184E+03 0.560E+02 0.348E+02 -.200E+03 -.642E+02 -.797E+00 0.160E+02 0.822E+01 0.146E-03 -.186E-03 -.209E-03
-.118E+03 -.422E+02 0.166E+03 0.122E+03 0.448E+02 -.185E+03 -.431E+01 -.262E+01 0.200E+02 0.170E-03 0.415E-03 -.429E-03
0.712E+02 0.484E+02 -.184E+03 -.665E+02 -.529E+02 0.202E+03 -.473E+01 0.490E+01 -.183E+02 -.274E-03 0.441E-03 -.350E-03
0.990E+02 -.156E+03 0.122E+02 -.114E+03 0.167E+03 -.160E+02 0.135E+02 -.122E+02 0.523E+01 0.523E-03 -.182E-03 0.875E-04
0.112E+03 0.141E+03 -.268E+02 -.114E+03 -.143E+03 0.270E+02 0.233E+01 0.240E+01 -.164E+00 -.216E-03 -.619E-03 -.277E-03
-.167E+03 0.771E+02 0.397E+02 0.170E+03 -.780E+02 -.396E+02 -.321E+01 0.125E+01 -.219E+00 0.950E-04 0.652E-03 -.364E-03
0.107E+03 -.951E+02 -.118E+03 -.110E+03 0.947E+02 0.122E+03 0.302E+01 0.402E+00 -.496E+01 -.236E-03 0.578E-03 0.269E-03
-.737E+02 -.142E+03 0.653E+02 0.774E+02 0.145E+03 -.648E+02 -.199E+01 -.319E+01 -.192E+01 0.497E-03 -.487E-03 -.386E-03
0.711E+01 0.401E+02 -.338E+02 -.695E+01 -.426E+02 0.360E+02 -.164E+00 0.242E+01 -.217E+01 -.295E-04 -.845E-04 -.648E-05
0.458E+02 0.174E+02 0.244E+02 -.484E+02 -.176E+02 -.264E+02 0.253E+01 0.237E+00 0.193E+01 -.216E-04 -.293E-04 -.740E-05
-.294E+02 0.264E+02 0.388E+02 0.306E+02 -.279E+02 -.414E+02 -.117E+01 0.154E+01 0.258E+01 0.200E-04 -.907E-05 -.599E-04
-.456E+02 0.691E+01 -.280E+02 0.478E+02 -.676E+01 0.303E+02 -.211E+01 -.178E+00 -.232E+01 0.199E-04 0.348E-04 -.758E-05
0.503E+02 -.128E+02 -.911E+01 -.531E+02 0.132E+02 0.878E+01 0.312E+01 -.249E+00 0.161E+00 -.159E-04 0.713E-05 0.584E-04
-.448E+01 -.234E+02 -.479E+02 0.559E+01 0.246E+02 0.504E+02 -.112E+01 -.112E+01 -.275E+01 -.131E-04 0.448E-04 0.271E-04
0.476E+01 -.124E+02 0.294E+02 -.276E+01 0.160E+02 -.375E+02 -.136E+01 -.238E+01 0.546E+01 0.394E-04 0.870E-05 0.271E-04
-.394E+01 -.307E+02 0.417E+02 0.345E+01 0.317E+02 -.433E+02 0.822E-02 -.147E+01 0.245E+01 0.570E-04 -.549E-05 -.261E-04
-.398E+02 -.325E+02 -.184E+02 0.420E+02 0.339E+02 0.202E+02 -.219E+01 -.146E+01 -.166E+01 -.213E-04 -.260E-04 -.433E-04
0.162E+02 -.813E+00 -.132E+02 -.182E+02 -.273E+01 0.213E+02 0.137E+01 0.242E+01 -.544E+01 0.510E-04 0.451E-04 -.278E-04
-----------------------------------------------------------------------------------------------
-.279E+01 -.672E+01 -.616E+01 -.107E-13 0.320E-13 -.320E-13 0.278E+01 0.669E+01 0.618E+01 0.790E-03 0.598E-03 -.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71718 2.15442 4.96179 -0.010040 -0.114817 -0.017175
5.63615 4.50227 3.97475 -0.352163 0.001674 0.395336
3.26802 3.55320 6.75698 -0.006429 0.377551 -0.050210
3.68843 5.90139 5.37759 -1.627351 -0.807656 1.435806
3.36301 2.16356 5.88063 0.005022 0.023861 0.064817
6.04121 2.97095 4.44555 -0.000051 0.322085 -0.120282
2.92807 5.16754 6.72205 0.460911 0.029398 -0.739733
5.03151 5.96315 4.49447 1.758034 0.542493 -1.496741
3.43391 1.05889 6.85981 -0.002171 -0.130494 0.040342
2.18361 2.05845 4.98516 -0.061840 -0.022272 -0.051445
6.58168 2.25938 3.26148 0.000089 0.001542 -0.006708
7.03760 3.05309 5.55095 0.005231 -0.023513 0.017772
1.43727 5.31187 6.62562 0.304400 0.189288 -0.168720
3.45983 5.71778 8.00664 -0.005324 0.108498 -0.268718
3.20570 8.87368 4.15711 0.641200 1.178839 -2.594319
4.95689 6.76427 3.17285 -0.476243 -0.455241 0.822354
6.07717 6.64596 5.31035 0.025479 -0.103253 0.151097
3.05360 8.60536 4.76680 -0.658753 -1.117982 2.586526
-----------------------------------------------------------------------------------
total drift: -0.008668 -0.022622 0.016037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0424561274 eV
energy without entropy= -91.0542973249 energy(sigma->0) = -91.04640319
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.981 0.005 4.220
2 1.238 2.958 0.005 4.201
3 1.237 2.970 0.005 4.211
4 1.236 2.962 0.005 4.202
5 0.674 0.961 0.309 1.944
6 0.672 0.955 0.304 1.932
7 0.670 0.919 0.273 1.861
8 0.667 0.949 0.311 1.927
9 0.153 0.001 0.000 0.154
10 0.153 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 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.151
15 0.172 0.002 0.000 0.173
16 0.145 0.001 0.000 0.146
17 0.153 0.001 0.000 0.153
18 0.172 0.002 0.000 0.173
--------------------------------------------------
tot 9.18 15.66 1.22 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 163.789
User time (sec): 162.905
System time (sec): 0.884
Elapsed time (sec): 163.888
Maximum memory used (kb): 890952.
Average memory used (kb): N/A
Minor page faults: 185286
Major page faults: 0
Voluntary context switches: 3020