iterations/neb0_image06_iter271_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 09:09:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.249 0.490- 6 1.63 5 1.64
2 0.584 0.489 0.524- 6 1.65 8 1.66
3 0.260 0.353 0.634- 7 1.65 5 1.65
4 0.328 0.575 0.509- 7 1.67 8 1.77
5 0.325 0.221 0.561- 10 1.48 9 1.49 1 1.64 3 1.65
6 0.608 0.335 0.471- 12 1.49 11 1.50 1 1.63 2 1.65
7 0.276 0.516 0.656- 14 1.49 13 1.50 3 1.65 4 1.67
8 0.494 0.612 0.459- 16 1.48 17 1.52 2 1.66 4 1.77
9 0.340 0.119 0.667- 5 1.49
10 0.236 0.177 0.451- 5 1.48
11 0.641 0.342 0.324- 6 1.50
12 0.718 0.276 0.552- 6 1.49
13 0.145 0.562 0.713- 7 1.50
14 0.382 0.562 0.750- 7 1.49
15 0.398 0.793 0.504-
16 0.474 0.615 0.312- 8 1.48
17 0.595 0.724 0.477- 8 1.52
18 0.335 0.751 0.479-
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)
0.470871310 0.248924790 0.489588760
0.583778820 0.489386720 0.523791470
0.259942010 0.353414100 0.633992530
0.327818690 0.575238270 0.508622910
0.325188740 0.220981670 0.560544180
0.608041630 0.335209780 0.470747200
0.276281240 0.516042890 0.655609730
0.493507110 0.612056690 0.458751610
0.340289650 0.118610270 0.667222150
0.236296230 0.177128570 0.450803910
0.640971640 0.342259160 0.324188470
0.717846900 0.276190910 0.552325890
0.144939090 0.562110940 0.712829220
0.381932410 0.561597600 0.750418000
0.398331200 0.793267430 0.503501330
0.474132980 0.614854990 0.312485300
0.594998040 0.724228550 0.477015510
0.334918380 0.751014810 0.478620160
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)
0.47087131 0.24892479 0.48958876
0.58377882 0.48938672 0.52379147
0.25994201 0.35341410 0.63399253
0.32781869 0.57523827 0.50862291
0.32518874 0.22098167 0.56054418
0.60804163 0.33520978 0.47074720
0.27628124 0.51604289 0.65560973
0.49350711 0.61205669 0.45875161
0.34028965 0.11861027 0.66722215
0.23629623 0.17712857 0.45080391
0.64097164 0.34225916 0.32418847
0.71784690 0.27619091 0.55232589
0.14493909 0.56211094 0.71282922
0.38193241 0.56159760 0.75041800
0.39833120 0.79326743 0.50350133
0.47413298 0.61485499 0.31248530
0.59499804 0.72422855 0.47701551
0.33491838 0.75101481 0.47862016
position of ions in cartesian coordinates (Angst):
4.70871310 2.48924790 4.89588760
5.83778820 4.89386720 5.23791470
2.59942010 3.53414100 6.33992530
3.27818690 5.75238270 5.08622910
3.25188740 2.20981670 5.60544180
6.08041630 3.35209780 4.70747200
2.76281240 5.16042890 6.55609730
4.93507110 6.12056690 4.58751610
3.40289650 1.18610270 6.67222150
2.36296230 1.77128570 4.50803910
6.40971640 3.42259160 3.24188470
7.17846900 2.76190910 5.52325890
1.44939090 5.62110940 7.12829220
3.81932410 5.61597600 7.50418000
3.98331200 7.93267430 5.03501330
4.74132980 6.14854990 3.12485300
5.94998040 7.24228550 4.77015510
3.34918380 7.51014810 4.78620160
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
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) : 0.3726469E+03 (-0.1430910E+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 = 1165.41531678
-Hartree energ DENC = -2960.24206831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49420137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00630384
eigenvalues EBANDS = -265.75172146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.64685022 eV
energy without entropy = 372.64054637 energy(sigma->0) = 372.64474894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3674487E+03 (-0.3556217E+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 = 1165.41531678
-Hartree energ DENC = -2960.24206831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49420137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00202947
eigenvalues EBANDS = -633.19615373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.19814358 eV
energy without entropy = 5.19611411 energy(sigma->0) = 5.19746709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1001510E+03 (-0.9975224E+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 = 1165.41531678
-Hartree energ DENC = -2960.24206831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49420137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02706274
eigenvalues EBANDS = -733.37217332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.95284274 eV
energy without entropy = -94.97990548 energy(sigma->0) = -94.96186366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4417115E+01 (-0.4402436E+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 = 1165.41531678
-Hartree energ DENC = -2960.24206831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49420137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03173832
eigenvalues EBANDS = -737.79396439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.36995823 eV
energy without entropy = -99.40169655 energy(sigma->0) = -99.38053767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9159300E-01 (-0.9154290E-01)
number of electron 50.0000037 magnetization
augmentation part 2.6692364 magnetization
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22154E+01
rms(prec ) = 0.27192E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -2960.24206831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49420137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03166141
eigenvalues EBANDS = -737.88548048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.46155123 eV
energy without entropy = -99.49321264 energy(sigma->0) = -99.47210504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8392313E+01 (-0.2975715E+01)
number of electron 50.0000030 magnetization
augmentation part 2.0950436 magnetization
Broyden mixing:
rms(total) = 0.11582E+01 rms(broyden)= 0.11578E+01
rms(prec ) = 0.12891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
1.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3060.54954721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10460395
PAW double counting = 3088.68546582 -3026.99447974
entropy T*S EENTRO = 0.01394793
eigenvalues EBANDS = -634.37969669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06923795 eV
energy without entropy = -91.08318588 energy(sigma->0) = -91.07388726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7979716E+00 (-0.1697929E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0099722 magnetization
Broyden mixing:
rms(total) = 0.47932E+00 rms(broyden)= 0.47926E+00
rms(prec ) = 0.58513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
1.1178 1.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3085.82037288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09774908
PAW double counting = 4683.89005800 -4622.27884232
entropy T*S EENTRO = 0.01408878
eigenvalues EBANDS = -610.22441503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27126639 eV
energy without entropy = -90.28535517 energy(sigma->0) = -90.27596265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3741341E+00 (-0.5662074E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0338177 magnetization
Broyden mixing:
rms(total) = 0.16553E+00 rms(broyden)= 0.16551E+00
rms(prec ) = 0.22758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.1759 1.1032 1.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3101.38451000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31592236
PAW double counting = 5392.86041937 -5331.23336094
entropy T*S EENTRO = 0.01383224
eigenvalues EBANDS = -595.51990334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89713233 eV
energy without entropy = -89.91096457 energy(sigma->0) = -89.90174308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8901351E-01 (-0.1272513E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0334005 magnetization
Broyden mixing:
rms(total) = 0.43692E-01 rms(broyden)= 0.43671E-01
rms(prec ) = 0.87750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.3623 1.0775 1.0775 1.4727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3117.91621661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31489252
PAW double counting = 5674.16626260 -5612.59229741
entropy T*S EENTRO = 0.01383140
eigenvalues EBANDS = -579.84505929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80811882 eV
energy without entropy = -89.82195021 energy(sigma->0) = -89.81272928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.9719308E-02 (-0.3491040E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0248730 magnetization
Broyden mixing:
rms(total) = 0.29464E-01 rms(broyden)= 0.29454E-01
rms(prec ) = 0.56332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
2.4789 2.4789 0.9708 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3126.18215994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63998792
PAW double counting = 5690.13247503 -5628.56866764
entropy T*S EENTRO = 0.01381973
eigenvalues EBANDS = -571.88432258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79839951 eV
energy without entropy = -89.81221924 energy(sigma->0) = -89.80300608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3881703E-02 (-0.1383693E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0328359 magnetization
Broyden mixing:
rms(total) = 0.19689E-01 rms(broyden)= 0.19678E-01
rms(prec ) = 0.35434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
2.5948 2.1714 1.0696 1.0696 1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3129.17470519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61865686
PAW double counting = 5610.03104630 -5548.42375167
entropy T*S EENTRO = 0.01386172
eigenvalues EBANDS = -568.91785721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80228121 eV
energy without entropy = -89.81614293 energy(sigma->0) = -89.80690178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6888467E-03 (-0.4288801E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0282025 magnetization
Broyden mixing:
rms(total) = 0.10121E-01 rms(broyden)= 0.10117E-01
rms(prec ) = 0.23748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
2.9170 2.5375 1.3186 1.3186 0.9393 1.0852 1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3131.39844587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71703100
PAW double counting = 5636.09611810 -5574.49880888
entropy T*S EENTRO = 0.01388052
eigenvalues EBANDS = -566.78321289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80297006 eV
energy without entropy = -89.81685058 energy(sigma->0) = -89.80759690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 590
total energy-change (2. order) :-0.4703670E-02 (-0.3919137E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0295479 magnetization
Broyden mixing:
rms(total) = 0.10066E-01 rms(broyden)= 0.10060E-01
rms(prec ) = 0.16072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6110
3.2496 2.2911 2.2911 1.1302 1.1302 0.9414 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3133.25006192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71451985
PAW double counting = 5619.57574227 -5557.96117386
entropy T*S EENTRO = 0.01390638
eigenvalues EBANDS = -564.95107443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80767373 eV
energy without entropy = -89.82158011 energy(sigma->0) = -89.81230919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1589166E-02 (-0.5265696E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0287432 magnetization
Broyden mixing:
rms(total) = 0.53950E-02 rms(broyden)= 0.53942E-02
rms(prec ) = 0.98307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7409
4.4513 2.6582 2.1352 0.9469 1.0171 1.1071 1.1071 1.1226 1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.15411156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73991403
PAW double counting = 5626.96068225 -5565.34899286
entropy T*S EENTRO = 0.01389424
eigenvalues EBANDS = -564.07111698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80926289 eV
energy without entropy = -89.82315713 energy(sigma->0) = -89.81389431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.3387035E-02 (-0.1535313E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0282441 magnetization
Broyden mixing:
rms(total) = 0.54162E-02 rms(broyden)= 0.54104E-02
rms(prec ) = 0.78162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
5.5711 2.7553 2.2433 1.5408 0.9387 0.9387 1.0891 1.0891 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.73967416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73919707
PAW double counting = 5627.12974755 -5565.51913257
entropy T*S EENTRO = 0.01387864
eigenvalues EBANDS = -563.48713443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81264993 eV
energy without entropy = -89.82652856 energy(sigma->0) = -89.81727614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1692052E-02 (-0.4766607E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0278446 magnetization
Broyden mixing:
rms(total) = 0.22913E-02 rms(broyden)= 0.22896E-02
rms(prec ) = 0.34734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
6.1116 2.7900 2.4026 1.8019 1.0349 1.0349 1.0823 1.0823 0.9812 0.9812
0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.92123972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74154995
PAW double counting = 5630.38668798 -5568.77658455
entropy T*S EENTRO = 0.01389272
eigenvalues EBANDS = -563.30911633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81434198 eV
energy without entropy = -89.82823470 energy(sigma->0) = -89.81897289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9133029E-03 (-0.1637315E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0281863 magnetization
Broyden mixing:
rms(total) = 0.13893E-02 rms(broyden)= 0.13882E-02
rms(prec ) = 0.21341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9409
6.9627 3.2234 2.5960 2.1020 1.0199 1.0199 1.3075 1.0988 1.0988 0.9763
0.9763 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.91023593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73730474
PAW double counting = 5629.31866144 -5567.70837189
entropy T*S EENTRO = 0.01389757
eigenvalues EBANDS = -563.31697919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81525528 eV
energy without entropy = -89.82915285 energy(sigma->0) = -89.81988781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.5934300E-03 (-0.7648259E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0285361 magnetization
Broyden mixing:
rms(total) = 0.13434E-02 rms(broyden)= 0.13430E-02
rms(prec ) = 0.17641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
7.2465 3.7351 2.6589 2.1402 1.5677 1.0302 1.0302 1.0863 1.0863 0.8999
0.8999 0.9520 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.84144560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73223785
PAW double counting = 5627.75816746 -5566.14737945
entropy T*S EENTRO = 0.01389759
eigenvalues EBANDS = -563.38179454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81584871 eV
energy without entropy = -89.82974630 energy(sigma->0) = -89.82048124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1202030E-03 (-0.1315362E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0284882 magnetization
Broyden mixing:
rms(total) = 0.59335E-03 rms(broyden)= 0.59316E-03
rms(prec ) = 0.79002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
7.6239 4.0785 2.7447 2.2779 1.6200 1.0391 1.0391 1.2093 1.2093 1.0982
1.0982 1.0154 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.84497515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73263474
PAW double counting = 5628.09777642 -5566.48735402
entropy T*S EENTRO = 0.01389494
eigenvalues EBANDS = -563.37841383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81596892 eV
energy without entropy = -89.82986386 energy(sigma->0) = -89.82060056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1056592E-03 (-0.3510101E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0283173 magnetization
Broyden mixing:
rms(total) = 0.68238E-03 rms(broyden)= 0.68165E-03
rms(prec ) = 0.88315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.6924 4.4149 2.7412 2.4973 1.7613 1.0504 1.0504 1.2024 1.1098 1.1098
0.9688 0.9688 0.9445 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.84135020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73293817
PAW double counting = 5628.49220930 -5566.88203267
entropy T*S EENTRO = 0.01389346
eigenvalues EBANDS = -563.38220061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81607458 eV
energy without entropy = -89.82996804 energy(sigma->0) = -89.82070573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1699604E-04 (-0.2938469E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0283308 magnetization
Broyden mixing:
rms(total) = 0.37908E-03 rms(broyden)= 0.37905E-03
rms(prec ) = 0.48800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9673
7.8602 4.6234 2.7088 2.7088 1.8705 1.1755 1.1755 1.0371 1.0371 1.3787
1.1079 1.1079 0.9484 0.9484 0.9240 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.82714153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73219964
PAW double counting = 5628.24242113 -5566.63206620
entropy T*S EENTRO = 0.01389413
eigenvalues EBANDS = -563.39586671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81609157 eV
energy without entropy = -89.82998570 energy(sigma->0) = -89.82072295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.1440675E-04 (-0.5565864E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0283612 magnetization
Broyden mixing:
rms(total) = 0.13497E-03 rms(broyden)= 0.13432E-03
rms(prec ) = 0.17764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9647
7.9619 4.8323 2.9663 2.7079 2.0459 1.7805 1.1065 1.1065 1.0227 1.0227
1.0995 1.0995 0.9952 0.9952 0.9345 0.8613 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.82710319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73222265
PAW double counting = 5628.16416904 -5566.55376823
entropy T*S EENTRO = 0.01389419
eigenvalues EBANDS = -563.39598842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81610598 eV
energy without entropy = -89.83000017 energy(sigma->0) = -89.82073738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.6120119E-05 (-0.1245736E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0283612 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.41531678
-Hartree energ DENC = -3134.83220035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73246131
PAW double counting = 5628.18038837 -5566.57001811
entropy T*S EENTRO = 0.01389459
eigenvalues EBANDS = -563.39110588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81611210 eV
energy without entropy = -89.83000669 energy(sigma->0) = -89.82074363
--------------------------------------------------------------------------------------------------------
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 -79.7394 2 -79.6725 3 -79.6459 4 -79.4174 5 -93.1223
6 -93.1252 7 -93.1398 8 -93.4674 9 -39.6378 10 -39.6430
11 -39.6142 12 -39.7224 13 -39.7592 14 -39.5968 15 -40.7599
16 -39.7243 17 -39.6446 18 -41.1289
E-fermi : -5.6398 XC(G=0): -2.5611 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2708 2.00000
2 -23.7492 2.00000
3 -23.6277 2.00000
4 -23.0390 2.00000
5 -14.1308 2.00000
6 -13.0513 2.00000
7 -12.9221 2.00000
8 -11.2459 2.00000
9 -10.5829 2.00000
10 -10.0362 2.00000
11 -9.6956 2.00000
12 -9.3303 2.00000
13 -9.1150 2.00000
14 -8.7350 2.00000
15 -8.5550 2.00000
16 -8.3762 2.00000
17 -7.9908 2.00000
18 -7.6015 2.00000
19 -7.3378 2.00000
20 -7.0402 2.00000
21 -6.7809 2.00000
22 -6.3519 2.00001
23 -6.2239 2.00029
24 -6.0920 2.00630
25 -5.7979 1.97516
26 -0.1394 0.00000
27 0.0983 0.00000
28 0.4074 0.00000
29 0.5101 0.00000
30 0.6820 0.00000
31 1.0202 0.00000
32 1.4184 0.00000
33 1.4910 0.00000
34 1.6538 0.00000
35 1.6794 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2713 2.00000
2 -23.7497 2.00000
3 -23.6281 2.00000
4 -23.0394 2.00000
5 -14.1310 2.00000
6 -13.0516 2.00000
7 -12.9224 2.00000
8 -11.2462 2.00000
9 -10.5830 2.00000
10 -10.0360 2.00000
11 -9.6960 2.00000
12 -9.3297 2.00000
13 -9.1195 2.00000
14 -8.7359 2.00000
15 -8.5559 2.00000
16 -8.3746 2.00000
17 -7.9905 2.00000
18 -7.6021 2.00000
19 -7.3384 2.00000
20 -7.0420 2.00000
21 -6.7812 2.00000
22 -6.3525 2.00001
23 -6.2252 2.00028
24 -6.0927 2.00622
25 -5.8004 1.98163
26 -0.1223 0.00000
27 0.1324 0.00000
28 0.4153 0.00000
29 0.6438 0.00000
30 0.6953 0.00000
31 0.9899 0.00000
32 1.2052 0.00000
33 1.4979 0.00000
34 1.6311 0.00000
35 1.7190 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2713 2.00000
2 -23.7496 2.00000
3 -23.6282 2.00000
4 -23.0393 2.00000
5 -14.1288 2.00000
6 -13.0575 2.00000
7 -12.9225 2.00000
8 -11.2365 2.00000
9 -10.5741 2.00000
10 -10.0548 2.00000
11 -9.6969 2.00000
12 -9.3464 2.00000
13 -9.1132 2.00000
14 -8.7371 2.00000
15 -8.5490 2.00000
16 -8.3510 2.00000
17 -7.9973 2.00000
18 -7.6025 2.00000
19 -7.3396 2.00000
20 -7.0423 2.00000
21 -6.7753 2.00000
22 -6.3541 2.00001
23 -6.2340 2.00022
24 -6.0882 2.00679
25 -5.8103 2.00442
26 -0.0623 0.00000
27 0.1715 0.00000
28 0.4046 0.00000
29 0.5305 0.00000
30 0.9094 0.00000
31 0.9676 0.00000
32 1.0863 0.00000
33 1.2717 0.00000
34 1.6938 0.00000
35 1.7531 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2713 2.00000
2 -23.7496 2.00000
3 -23.6281 2.00000
4 -23.0394 2.00000
5 -14.1310 2.00000
6 -13.0516 2.00000
7 -12.9224 2.00000
8 -11.2464 2.00000
9 -10.5832 2.00000
10 -10.0363 2.00000
11 -9.6962 2.00000
12 -9.3307 2.00000
13 -9.1154 2.00000
14 -8.7354 2.00000
15 -8.5557 2.00000
16 -8.3766 2.00000
17 -7.9914 2.00000
18 -7.6024 2.00000
19 -7.3382 2.00000
20 -7.0414 2.00000
21 -6.7815 2.00000
22 -6.3518 2.00001
23 -6.2254 2.00028
24 -6.0929 2.00620
25 -5.7998 1.97995
26 -0.1027 0.00000
27 0.1041 0.00000
28 0.5020 0.00000
29 0.5351 0.00000
30 0.6680 0.00000
31 0.8385 0.00000
32 1.3659 0.00000
33 1.3962 0.00000
34 1.6129 0.00000
35 1.7898 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2712 2.00000
2 -23.7497 2.00000
3 -23.6281 2.00000
4 -23.0394 2.00000
5 -14.1288 2.00000
6 -13.0575 2.00000
7 -12.9225 2.00000
8 -11.2362 2.00000
9 -10.5737 2.00000
10 -10.0542 2.00000
11 -9.6968 2.00000
12 -9.3453 2.00000
13 -9.1172 2.00000
14 -8.7376 2.00000
15 -8.5493 2.00000
16 -8.3491 2.00000
17 -7.9963 2.00000
18 -7.6023 2.00000
19 -7.3392 2.00000
20 -7.0430 2.00000
21 -6.7750 2.00000
22 -6.3540 2.00001
23 -6.2346 2.00022
24 -6.0881 2.00680
25 -5.8119 2.00775
26 -0.0653 0.00000
27 0.2572 0.00000
28 0.3963 0.00000
29 0.6559 0.00000
30 0.8292 0.00000
31 1.0486 0.00000
32 1.1834 0.00000
33 1.3269 0.00000
34 1.4500 0.00000
35 1.6097 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2712 2.00000
2 -23.7496 2.00000
3 -23.6282 2.00000
4 -23.0394 2.00000
5 -14.1287 2.00000
6 -13.0575 2.00000
7 -12.9225 2.00000
8 -11.2365 2.00000
9 -10.5741 2.00000
10 -10.0546 2.00000
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12 -9.3463 2.00000
13 -9.1132 2.00000
14 -8.7371 2.00000
15 -8.5491 2.00000
16 -8.3507 2.00000
17 -7.9973 2.00000
18 -7.6024 2.00000
19 -7.3393 2.00000
20 -7.0425 2.00000
21 -6.7752 2.00000
22 -6.3535 2.00001
23 -6.2348 2.00022
24 -6.0885 2.00675
25 -5.8109 2.00565
26 -0.0655 0.00000
27 0.1962 0.00000
28 0.5328 0.00000
29 0.5652 0.00000
30 0.8147 0.00000
31 0.9607 0.00000
32 1.0965 0.00000
33 1.2956 0.00000
34 1.5447 0.00000
35 1.6003 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2712 2.00000
2 -23.7496 2.00000
3 -23.6281 2.00000
4 -23.0394 2.00000
5 -14.1310 2.00000
6 -13.0516 2.00000
7 -12.9224 2.00000
8 -11.2461 2.00000
9 -10.5829 2.00000
10 -10.0359 2.00000
11 -9.6961 2.00000
12 -9.3297 2.00000
13 -9.1194 2.00000
14 -8.7359 2.00000
15 -8.5560 2.00000
16 -8.3745 2.00000
17 -7.9904 2.00000
18 -7.6021 2.00000
19 -7.3378 2.00000
20 -7.0422 2.00000
21 -6.7812 2.00000
22 -6.3518 2.00001
23 -6.2259 2.00027
24 -6.0930 2.00619
25 -5.8012 1.98362
26 -0.1190 0.00000
27 0.1318 0.00000
28 0.4980 0.00000
29 0.6547 0.00000
30 0.7993 0.00000
31 0.9133 0.00000
32 1.2710 0.00000
33 1.3601 0.00000
34 1.4816 0.00000
35 1.6930 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2708 2.00000
2 -23.7493 2.00000
3 -23.6278 2.00000
4 -23.0390 2.00000
5 -14.1287 2.00000
6 -13.0573 2.00000
7 -12.9223 2.00000
8 -11.2358 2.00000
9 -10.5734 2.00000
10 -10.0538 2.00000
11 -9.6966 2.00000
12 -9.3449 2.00000
13 -9.1169 2.00000
14 -8.7373 2.00000
15 -8.5489 2.00000
16 -8.3487 2.00000
17 -7.9958 2.00000
18 -7.6013 2.00000
19 -7.3385 2.00000
20 -7.0426 2.00000
21 -6.7745 2.00000
22 -6.3528 2.00001
23 -6.2346 2.00022
24 -6.0878 2.00683
25 -5.8119 2.00773
26 -0.0840 0.00000
27 0.2602 0.00000
28 0.4921 0.00000
29 0.6814 0.00000
30 0.8997 0.00000
31 1.0245 0.00000
32 1.2672 0.00000
33 1.3631 0.00000
34 1.3945 0.00000
35 1.5021 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
13.689 -16.774 -0.029 -0.025 0.001 0.036 0.032 -0.002
-16.774 20.583 0.036 0.032 -0.002 -0.046 -0.041 0.002
-0.029 0.036 -10.260 0.010 -0.053 12.675 -0.014 0.071
-0.025 0.032 0.010 -10.246 0.047 -0.014 12.657 -0.062
0.001 -0.002 -0.053 0.047 -10.366 0.071 -0.062 12.817
0.036 -0.046 12.675 -0.014 0.071 -15.578 0.018 -0.095
0.032 -0.041 -0.014 12.657 -0.062 0.018 -15.553 0.084
-0.002 0.002 0.071 -0.062 12.817 -0.095 0.084 -15.769
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.104 0.085 -0.005 0.042 0.034 -0.002
0.581 0.141 0.093 0.082 -0.006 0.019 0.016 -0.001
0.104 0.093 2.281 -0.030 0.115 0.285 -0.016 0.073
0.085 0.082 -0.030 2.264 -0.080 -0.016 0.269 -0.061
-0.005 -0.006 0.115 -0.080 2.499 0.074 -0.061 0.431
0.042 0.019 0.285 -0.016 0.074 0.040 -0.005 0.021
0.034 0.016 -0.016 0.269 -0.061 -0.005 0.037 -0.017
-0.002 -0.001 0.073 -0.061 0.431 0.021 -0.017 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 599.65321 1193.77451 -628.01457 15.19387 -54.53752 -508.63140
Hartree 1207.26046 1655.97078 271.60556 0.37257 -44.77964 -334.10388
E(xc) -203.89213 -203.52696 -204.77201 0.00463 0.03091 -0.42093
Local -2377.80242 -3411.24520 -237.57409 -14.42662 101.84003 829.63864
n-local 15.69539 13.60317 16.32046 1.52507 -0.88498 0.42274
augment 6.90028 7.09742 7.75074 -0.21144 -0.04899 0.39432
Kinetic 737.50514 738.11427 763.26741 -4.14009 -2.08173 14.18482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1470056 1.3210466 -3.8834427 -1.6820009 -0.4619329 1.4843231
in kB -11.4507703 2.1165508 -6.2219638 -2.6948637 -0.7400985 2.3781488
external PRESSURE = -5.1853944 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
-----------------------------------------------------------------------------------------------
-.483E+02 0.181E+03 0.835E+02 0.488E+02 -.193E+03 -.938E+02 -.654E+00 0.115E+02 0.105E+02 -.192E-04 -.131E-03 0.192E-04
-.198E+03 -.720E+02 -.694E+02 0.211E+03 0.789E+02 0.912E+02 -.134E+02 -.709E+01 -.220E+02 -.315E-03 -.157E-03 -.418E-03
0.172E+03 0.783E+02 -.129E+03 -.188E+03 -.842E+02 0.139E+03 0.164E+02 0.582E+01 -.916E+01 0.272E-03 -.236E-04 -.649E-04
0.141E+03 -.119E+03 0.965E+02 -.154E+03 0.123E+03 -.117E+03 0.150E+02 -.397E+01 0.208E+02 -.122E-04 0.352E-03 -.302E-03
0.840E+02 0.163E+03 -.849E+01 -.858E+02 -.166E+03 0.833E+01 0.185E+01 0.341E+01 0.233E+00 0.204E-04 -.449E-03 -.694E-04
-.172E+03 0.783E+02 0.663E+02 0.174E+03 -.784E+02 -.673E+02 -.195E+01 0.103E+00 0.842E+00 0.191E-03 -.316E-03 -.191E-03
0.902E+02 -.912E+02 -.153E+03 -.888E+02 0.930E+02 0.155E+03 -.120E+01 -.202E+01 -.286E+01 0.262E-03 0.637E-03 -.378E-03
-.538E+02 -.148E+03 0.870E+02 0.598E+02 0.148E+03 -.935E+02 -.666E+01 0.164E+00 0.657E+01 -.810E-03 0.262E-03 -.114E-03
0.336E+01 0.404E+02 -.344E+02 -.300E+01 -.426E+02 0.366E+02 -.309E+00 0.217E+01 -.230E+01 0.202E-05 -.607E-04 0.175E-05
0.353E+02 0.274E+02 0.332E+02 -.374E+02 -.284E+02 -.356E+02 0.192E+01 0.950E+00 0.242E+01 0.291E-04 -.415E-04 -.709E-05
-.256E+02 0.774E+01 0.500E+02 0.263E+02 -.772E+01 -.528E+02 -.673E+00 -.162E+00 0.301E+01 0.131E-04 -.235E-04 -.367E-04
-.438E+02 0.237E+02 -.185E+02 0.461E+02 -.249E+02 0.202E+02 -.235E+01 0.125E+01 -.175E+01 0.460E-05 -.153E-04 -.608E-05
0.418E+02 -.206E+02 -.280E+02 -.443E+02 0.215E+02 0.287E+02 0.268E+01 -.898E+00 -.128E+01 0.232E-04 0.332E-04 0.479E-04
-.167E+02 -.214E+02 -.508E+02 0.190E+02 0.221E+02 0.530E+02 -.220E+01 -.101E+01 -.197E+01 -.113E-04 0.458E-04 0.123E-04
-.100E+02 -.438E+02 -.517E+01 0.124E+02 0.469E+02 0.612E+01 -.326E+01 -.257E+01 -.150E+01 -.191E-04 -.139E-04 -.998E-05
-.230E+01 -.156E+02 0.555E+02 0.183E+01 0.154E+02 -.589E+02 0.423E+00 -.128E+00 0.321E+01 -.297E-04 0.385E-04 0.296E-06
-.340E+02 -.401E+02 0.319E+01 0.354E+02 0.421E+02 -.241E+01 -.209E+01 -.207E+01 -.203E+00 -.834E-04 0.540E-04 -.486E-04
0.295E+02 -.359E+02 0.158E+02 -.325E+02 0.350E+02 -.168E+02 0.380E+01 0.225E+01 0.127E+01 0.666E-05 -.109E-03 0.121E-04
-----------------------------------------------------------------------------------------------
-.732E+01 -.772E+01 -.577E+01 0.426E-13 -.213E-13 0.355E-14 0.731E+01 0.772E+01 0.578E+01 -.476E-03 0.825E-04 -.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70871 2.48925 4.89589 -0.179694 -0.177054 0.126103
5.83779 4.89387 5.23791 -0.064586 -0.119033 -0.228217
2.59942 3.53414 6.33993 0.178088 -0.001979 0.230575
3.27819 5.75238 5.08623 1.129235 -0.322486 0.215715
3.25189 2.20982 5.60544 -0.006478 0.090007 0.079317
6.08042 3.35210 4.70747 0.239012 0.026287 -0.159974
2.76281 5.16043 6.55610 0.209329 -0.188935 -0.185172
4.93507 6.12057 4.58752 -0.638155 -0.253644 0.047245
3.40290 1.18610 6.67222 0.046467 -0.077699 -0.034819
2.36296 1.77129 4.50804 -0.167960 -0.053459 -0.022216
6.40972 3.42259 3.24188 -0.031846 -0.143841 0.227054
7.17847 2.76191 5.52326 -0.053109 0.010472 -0.059573
1.44939 5.62111 7.12829 0.164567 0.063784 -0.536276
3.81932 5.61598 7.50418 0.046689 -0.324459 0.219528
3.98331 7.93267 5.03501 -0.883677 0.445240 -0.549301
4.74133 6.14855 3.12485 -0.049562 -0.261139 -0.246294
5.94998 7.24229 4.77016 -0.753399 -0.082793 0.575687
3.34918 7.51015 4.78620 0.815079 1.370732 0.300618
-----------------------------------------------------------------------------------
total drift: -0.011174 0.002155 0.012204
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8161120986 eV
energy without entropy= -89.8300066907 energy(sigma->0) = -89.82074363
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.245 2.954 0.006 4.206
3 1.237 2.967 0.005 4.209
4 1.250 2.915 0.006 4.171
5 0.672 0.953 0.305 1.930
6 0.674 0.959 0.308 1.942
7 0.671 0.949 0.292 1.911
8 0.669 0.903 0.263 1.835
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.150 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.149 0.001 0.000 0.150
14 0.153 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.153 0.001 0.000 0.154
17 0.147 0.001 0.000 0.148
18 0.144 0.002 0.000 0.146
--------------------------------------------------
tot 9.16 15.59 1.19 25.94
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.780
User time (sec): 159.876
System time (sec): 0.904
Elapsed time (sec): 160.924
Maximum memory used (kb): 890924.
Average memory used (kb): N/A
Minor page faults: 149158
Major page faults: 0
Voluntary context switches: 2857