iterations/neb0_image05_iter216_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:34:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.246 0.489- 6 1.64 5 1.64
2 0.562 0.499 0.500- 6 1.64 8 1.65
3 0.280 0.365 0.637- 5 1.63 7 1.64
4 0.188 0.600 0.528- 18 0.97 7 1.66
5 0.327 0.228 0.561- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.603 0.344 0.467- 12 1.48 11 1.48 2 1.64 1 1.64
7 0.243 0.523 0.664- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.564 0.655 0.445- 16 1.49 17 1.49 15 1.49 2 1.65
9 0.338 0.120 0.662- 5 1.48
10 0.227 0.190 0.458- 5 1.49
11 0.647 0.333 0.326- 6 1.48
12 0.710 0.305 0.561- 6 1.48
13 0.135 0.523 0.766- 7 1.49
14 0.366 0.595 0.704- 7 1.48
15 0.481 0.735 0.539- 8 1.49
16 0.506 0.662 0.308- 8 1.49
17 0.704 0.705 0.440- 8 1.49
18 0.256 0.645 0.476- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473569950 0.245728280 0.489242940
0.561761330 0.499470030 0.499641280
0.279911810 0.364729030 0.636929160
0.188106850 0.599650640 0.527896350
0.326824010 0.228237840 0.561405780
0.603128250 0.344255950 0.467476500
0.243111980 0.522697230 0.663830780
0.564148010 0.654579780 0.444602750
0.338371630 0.119516580 0.661793950
0.227116390 0.190425450 0.458042140
0.646553830 0.333349550 0.326062380
0.710288980 0.304748910 0.561345890
0.134724580 0.523011980 0.765668640
0.365502910 0.594587200 0.704147690
0.480901780 0.735272530 0.538791330
0.505749560 0.662147380 0.307924060
0.703923490 0.705474370 0.439949760
0.256390670 0.644635270 0.476306800
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)
0.47356995 0.24572828 0.48924294
0.56176133 0.49947003 0.49964128
0.27991181 0.36472903 0.63692916
0.18810685 0.59965064 0.52789635
0.32682401 0.22823784 0.56140578
0.60312825 0.34425595 0.46747650
0.24311198 0.52269723 0.66383078
0.56414801 0.65457978 0.44460275
0.33837163 0.11951658 0.66179395
0.22711639 0.19042545 0.45804214
0.64655383 0.33334955 0.32606238
0.71028898 0.30474891 0.56134589
0.13472458 0.52301198 0.76566864
0.36550291 0.59458720 0.70414769
0.48090178 0.73527253 0.53879133
0.50574956 0.66214738 0.30792406
0.70392349 0.70547437 0.43994976
0.25639067 0.64463527 0.47630680
position of ions in cartesian coordinates (Angst):
4.73569950 2.45728280 4.89242940
5.61761330 4.99470030 4.99641280
2.79911810 3.64729030 6.36929160
1.88106850 5.99650640 5.27896350
3.26824010 2.28237840 5.61405780
6.03128250 3.44255950 4.67476500
2.43111980 5.22697230 6.63830780
5.64148010 6.54579780 4.44602750
3.38371630 1.19516580 6.61793950
2.27116390 1.90425450 4.58042140
6.46553830 3.33349550 3.26062380
7.10288980 3.04748910 5.61345890
1.34724580 5.23011980 7.65668640
3.65502910 5.94587200 7.04147690
4.80901780 7.35272530 5.38791330
5.05749560 6.62147380 3.07924060
7.03923490 7.05474370 4.39949760
2.56390670 6.44635270 4.76306800
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1345
Maximum index for augmentation-charges 4057 (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) : 0.3692788E+03 (-0.1430983E+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 = 944.92160080
-Hartree energ DENC = -2737.90681506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02886849
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00428851
eigenvalues EBANDS = -270.48535528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.27882842 eV
energy without entropy = 369.28311693 energy(sigma->0) = 369.28025792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3651314E+03 (-0.3509625E+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 = 944.92160080
-Hartree energ DENC = -2737.90681506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02886849
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00718725
eigenvalues EBANDS = -635.62824346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.14741600 eV
energy without entropy = 4.14022875 energy(sigma->0) = 4.14502025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9984093E+02 (-0.9950254E+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 = 944.92160080
-Hartree energ DENC = -2737.90681506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02886849
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01534981
eigenvalues EBANDS = -735.47733466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69351264 eV
energy without entropy = -95.70886245 energy(sigma->0) = -95.69862924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4460310E+01 (-0.4450086E+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 = 944.92160080
-Hartree energ DENC = -2737.90681506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02886849
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01925652
eigenvalues EBANDS = -739.94155095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15382222 eV
energy without entropy = -100.17307873 energy(sigma->0) = -100.16024106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8587063E-01 (-0.8583616E-01)
number of electron 50.0000086 magnetization
augmentation part 2.6725636 magnetization
Broyden mixing:
rms(total) = 0.22303E+01 rms(broyden)= 0.22293E+01
rms(prec ) = 0.27393E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2737.90681506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02886849
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01898225
eigenvalues EBANDS = -740.02714731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23969284 eV
energy without entropy = -100.25867509 energy(sigma->0) = -100.24602026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8618387E+01 (-0.3101893E+01)
number of electron 50.0000069 magnetization
augmentation part 2.1089470 magnetization
Broyden mixing:
rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01
rms(prec ) = 0.13068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2840.67163255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.78679811
PAW double counting = 3116.31714190 -3054.73675408
entropy T*S EENTRO = 0.01885891
eigenvalues EBANDS = -633.89246976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62130547 eV
energy without entropy = -91.64016439 energy(sigma->0) = -91.62759178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8349803E+00 (-0.1745348E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0259139 magnetization
Broyden mixing:
rms(total) = 0.48292E+00 rms(broyden)= 0.48286E+00
rms(prec ) = 0.58852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
1.1255 1.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2866.80636787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87504898
PAW double counting = 4749.66355220 -4688.19311357
entropy T*S EENTRO = 0.01642879
eigenvalues EBANDS = -608.89862570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78632519 eV
energy without entropy = -90.80275398 energy(sigma->0) = -90.79180145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3790199E+00 (-0.5467582E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0477020 magnetization
Broyden mixing:
rms(total) = 0.16425E+00 rms(broyden)= 0.16423E+00
rms(prec ) = 0.22478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2065 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2882.37739440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14031314
PAW double counting = 5492.10961750 -5430.65498987
entropy T*S EENTRO = 0.01413733
eigenvalues EBANDS = -594.19574101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40730531 eV
energy without entropy = -90.42144265 energy(sigma->0) = -90.41201776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8304131E-01 (-0.1339358E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0510417 magnetization
Broyden mixing:
rms(total) = 0.43614E-01 rms(broyden)= 0.43591E-01
rms(prec ) = 0.86357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
2.3588 1.1079 1.1079 1.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2898.22656993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14669781
PAW double counting = 5804.90443234 -5743.51096147
entropy T*S EENTRO = 0.01372856
eigenvalues EBANDS = -579.20834331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32426401 eV
energy without entropy = -90.33799257 energy(sigma->0) = -90.32884019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.6611909E-02 (-0.4652444E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0396652 magnetization
Broyden mixing:
rms(total) = 0.32210E-01 rms(broyden)= 0.32194E-01
rms(prec ) = 0.55197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.2645 2.2645 0.9270 1.1318 1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2907.05413873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50767292
PAW double counting = 5838.01995565 -5776.64111135
entropy T*S EENTRO = 0.01405726
eigenvalues EBANDS = -570.72083983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31765210 eV
energy without entropy = -90.33170936 energy(sigma->0) = -90.32233785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3061245E-02 (-0.7402584E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0425587 magnetization
Broyden mixing:
rms(total) = 0.13898E-01 rms(broyden)= 0.13896E-01
rms(prec ) = 0.33787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.6661 1.9707 1.0457 1.1278 1.2228 1.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2908.00801159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45635364
PAW double counting = 5786.81407771 -5725.40138924
entropy T*S EENTRO = 0.01418006
eigenvalues EBANDS = -569.75267591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32071334 eV
energy without entropy = -90.33489340 energy(sigma->0) = -90.32544003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2625483E-02 (-0.6759870E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0464631 magnetization
Broyden mixing:
rms(total) = 0.12181E-01 rms(broyden)= 0.12171E-01
rms(prec ) = 0.23871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
2.6410 2.6410 0.9619 1.1467 1.1467 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2910.64546765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53623165
PAW double counting = 5786.88560112 -5725.46207537
entropy T*S EENTRO = 0.01415129
eigenvalues EBANDS = -567.20853186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32333883 eV
energy without entropy = -90.33749012 energy(sigma->0) = -90.32805592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2905193E-02 (-0.1523655E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0454348 magnetization
Broyden mixing:
rms(total) = 0.82198E-02 rms(broyden)= 0.82188E-02
rms(prec ) = 0.15490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6574
3.4009 2.5663 1.9867 0.9235 1.0838 1.0838 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2911.76801912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52342792
PAW double counting = 5764.11535860 -5702.68743458
entropy T*S EENTRO = 0.01434072
eigenvalues EBANDS = -566.08066955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32624402 eV
energy without entropy = -90.34058474 energy(sigma->0) = -90.33102426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3168763E-02 (-0.1386592E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0441597 magnetization
Broyden mixing:
rms(total) = 0.57696E-02 rms(broyden)= 0.57670E-02
rms(prec ) = 0.92729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
4.4885 2.5286 2.3312 1.1388 1.1388 1.0365 0.9016 1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.32013417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56073060
PAW double counting = 5776.12240734 -5714.69552443
entropy T*S EENTRO = 0.01444617
eigenvalues EBANDS = -564.56809028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32941278 eV
energy without entropy = -90.34385895 energy(sigma->0) = -90.33422817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2342573E-02 (-0.4155670E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0431531 magnetization
Broyden mixing:
rms(total) = 0.41798E-02 rms(broyden)= 0.41784E-02
rms(prec ) = 0.64024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7989
5.3094 2.7021 2.2740 1.5279 1.0846 1.0846 1.0823 1.0823 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.84911082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57309323
PAW double counting = 5780.23320777 -5718.80910646
entropy T*S EENTRO = 0.01445209
eigenvalues EBANDS = -564.05104316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33175535 eV
energy without entropy = -90.34620745 energy(sigma->0) = -90.33657272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1929991E-02 (-0.8656610E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0451043 magnetization
Broyden mixing:
rms(total) = 0.39920E-02 rms(broyden)= 0.39878E-02
rms(prec ) = 0.54259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
6.3340 3.0694 2.5009 1.8667 1.0230 1.0230 1.1295 1.1295 1.0279 0.9285
0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.74038025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55455154
PAW double counting = 5774.18980482 -5712.76078303
entropy T*S EENTRO = 0.01445159
eigenvalues EBANDS = -564.14808199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33368534 eV
energy without entropy = -90.34813693 energy(sigma->0) = -90.33850254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6943748E-03 (-0.1551533E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0448689 magnetization
Broyden mixing:
rms(total) = 0.24212E-02 rms(broyden)= 0.24208E-02
rms(prec ) = 0.30938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8146
6.4822 3.0077 2.4283 2.0019 0.9809 0.9809 1.1019 1.1019 0.9706 0.9706
0.9458 0.8024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.82294021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55581462
PAW double counting = 5776.83224562 -5715.40399790
entropy T*S EENTRO = 0.01449230
eigenvalues EBANDS = -564.06674614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33437972 eV
energy without entropy = -90.34887202 energy(sigma->0) = -90.33921049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1340350E-03 (-0.5011215E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0446508 magnetization
Broyden mixing:
rms(total) = 0.12058E-02 rms(broyden)= 0.12052E-02
rms(prec ) = 0.16925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
6.8479 3.2219 2.5109 2.2286 1.0170 1.0170 1.1610 1.1610 1.3228 1.0504
1.0504 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.81374556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55536029
PAW double counting = 5777.10035807 -5715.67216504
entropy T*S EENTRO = 0.01448023
eigenvalues EBANDS = -564.07555373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33451375 eV
energy without entropy = -90.34899398 energy(sigma->0) = -90.33934050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3268886E-03 (-0.7030138E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0441932 magnetization
Broyden mixing:
rms(total) = 0.82646E-03 rms(broyden)= 0.82540E-03
rms(prec ) = 0.10803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
7.4363 3.8790 2.5942 2.2669 1.5772 0.9869 0.9869 1.0448 1.0448 1.0851
1.0851 0.9480 0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.82841272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55640888
PAW double counting = 5779.12408024 -5717.69629837
entropy T*S EENTRO = 0.01445428
eigenvalues EBANDS = -564.06182493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33484064 eV
energy without entropy = -90.34929492 energy(sigma->0) = -90.33965874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4435268E-04 (-0.6301318E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0442389 magnetization
Broyden mixing:
rms(total) = 0.63967E-03 rms(broyden)= 0.63961E-03
rms(prec ) = 0.82020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8842
7.3640 4.0400 2.6692 2.2984 1.8586 1.0271 1.0271 1.0617 1.0617 1.1122
1.1122 0.9432 0.9432 0.9387 0.8058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.80631797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55503476
PAW double counting = 5778.49469777 -5717.06662110
entropy T*S EENTRO = 0.01446061
eigenvalues EBANDS = -564.08289106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33488500 eV
energy without entropy = -90.34934561 energy(sigma->0) = -90.33970520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.4196958E-04 (-0.8954488E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0443541 magnetization
Broyden mixing:
rms(total) = 0.42099E-03 rms(broyden)= 0.42071E-03
rms(prec ) = 0.51817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
7.7441 4.3916 2.7016 2.4449 2.1436 1.1101 1.1101 1.0265 1.0265 1.1919
1.1919 1.0939 0.9518 0.9518 0.9044 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.79441226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55475709
PAW double counting = 5777.86478228 -5716.43665133
entropy T*S EENTRO = 0.01447344
eigenvalues EBANDS = -564.09462819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33492697 eV
energy without entropy = -90.34940040 energy(sigma->0) = -90.33975145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1637915E-04 (-0.3935105E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0443181 magnetization
Broyden mixing:
rms(total) = 0.30601E-03 rms(broyden)= 0.30590E-03
rms(prec ) = 0.38735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
7.9471 4.5395 2.7648 2.7648 2.0155 1.7376 1.0114 1.0114 1.0734 1.0734
1.1035 1.1035 0.9162 0.9162 0.9017 0.8132 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.79785834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55511841
PAW double counting = 5777.50319220 -5716.07536144
entropy T*S EENTRO = 0.01447077
eigenvalues EBANDS = -564.09125694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33494334 eV
energy without entropy = -90.34941411 energy(sigma->0) = -90.33976693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2896572E-05 (-0.1993829E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0443181 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 944.92160080
-Hartree energ DENC = -2913.78936280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55456221
PAW double counting = 5777.22176665 -5715.79383773
entropy T*S EENTRO = 0.01446411
eigenvalues EBANDS = -564.09929067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33494624 eV
energy without entropy = -90.34941035 energy(sigma->0) = -90.33976761
--------------------------------------------------------------------------------------------------------
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 -79.6678 2 -79.8142 3 -79.6051 4 -79.5564 5 -93.0358
6 -93.1402 7 -92.9103 8 -92.9284 9 -39.5349 10 -39.5616
11 -39.7209 12 -39.7056 13 -39.6101 14 -39.5630 15 -39.9761
16 -39.9308 17 -39.8888 18 -43.9588
E-fermi : -5.7048 XC(G=0): -2.6299 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2120 2.00000
2 -24.0408 2.00000
3 -23.6986 2.00000
4 -23.3296 2.00000
5 -14.0939 2.00000
6 -13.5009 2.00000
7 -12.5294 2.00000
8 -11.5768 2.00000
9 -10.6151 2.00000
10 -9.7566 2.00000
11 -9.6864 2.00000
12 -9.2636 2.00000
13 -8.8871 2.00000
14 -8.8161 2.00000
15 -8.4618 2.00000
16 -8.0572 2.00000
17 -7.8791 2.00000
18 -7.7973 2.00000
19 -7.2062 2.00000
20 -6.9387 2.00000
21 -6.7407 2.00000
22 -6.6090 2.00000
23 -6.3330 2.00008
24 -6.1392 2.00883
25 -5.8689 1.99021
26 -0.1406 0.00000
27 0.1080 0.00000
28 0.3700 0.00000
29 0.6318 0.00000
30 0.7371 0.00000
31 1.3317 0.00000
32 1.3682 0.00000
33 1.5690 0.00000
34 1.6263 0.00000
35 1.8731 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0413 2.00000
3 -23.6990 2.00000
4 -23.3301 2.00000
5 -14.0941 2.00000
6 -13.5013 2.00000
7 -12.5301 2.00000
8 -11.5766 2.00000
9 -10.6159 2.00000
10 -9.7559 2.00000
11 -9.6855 2.00000
12 -9.2645 2.00000
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14 -8.8167 2.00000
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17 -7.8769 2.00000
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19 -7.2089 2.00000
20 -6.9411 2.00000
21 -6.7428 2.00000
22 -6.6092 2.00000
23 -6.3335 2.00008
24 -6.1394 2.00879
25 -5.8718 1.99681
26 -0.0567 0.00000
27 0.3088 0.00000
28 0.3548 0.00000
29 0.5821 0.00000
30 0.8195 0.00000
31 0.9768 0.00000
32 1.2292 0.00000
33 1.4579 0.00000
34 1.6072 0.00000
35 1.7124 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0413 2.00000
3 -23.6991 2.00000
4 -23.3300 2.00000
5 -14.0936 2.00000
6 -13.5014 2.00000
7 -12.5311 2.00000
8 -11.5773 2.00000
9 -10.6112 2.00000
10 -9.7562 2.00000
11 -9.6931 2.00000
12 -9.2633 2.00000
13 -8.8842 2.00000
14 -8.8165 2.00000
15 -8.4648 2.00000
16 -8.0658 2.00000
17 -7.8735 2.00000
18 -7.7993 2.00000
19 -7.2069 2.00000
20 -6.9350 2.00000
21 -6.7429 2.00000
22 -6.6098 2.00000
23 -6.3348 2.00008
24 -6.1382 2.00899
25 -5.8671 1.98588
26 -0.1038 0.00000
27 0.1555 0.00000
28 0.5725 0.00000
29 0.6058 0.00000
30 0.6193 0.00000
31 1.0710 0.00000
32 1.3539 0.00000
33 1.4205 0.00000
34 1.5395 0.00000
35 1.8027 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2126 2.00000
2 -24.0412 2.00000
3 -23.6991 2.00000
4 -23.3300 2.00000
5 -14.0942 2.00000
6 -13.5011 2.00000
7 -12.5298 2.00000
8 -11.5773 2.00000
9 -10.6153 2.00000
10 -9.7570 2.00000
11 -9.6867 2.00000
12 -9.2642 2.00000
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18 -7.7980 2.00000
19 -7.2066 2.00000
20 -6.9398 2.00000
21 -6.7411 2.00000
22 -6.6096 2.00000
23 -6.3342 2.00008
24 -6.1394 2.00879
25 -5.8700 1.99279
26 -0.1451 0.00000
27 0.1301 0.00000
28 0.5553 0.00000
29 0.6432 0.00000
30 0.7675 0.00000
31 0.9576 0.00000
32 1.3707 0.00000
33 1.5227 0.00000
34 1.6762 0.00000
35 1.7281 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2124 2.00000
2 -24.0413 2.00000
3 -23.6991 2.00000
4 -23.3301 2.00000
5 -14.0936 2.00000
6 -13.5014 2.00000
7 -12.5314 2.00000
8 -11.5764 2.00000
9 -10.6115 2.00000
10 -9.7551 2.00000
11 -9.6919 2.00000
12 -9.2637 2.00000
13 -8.8871 2.00000
14 -8.8165 2.00000
15 -8.4648 2.00000
16 -8.0680 2.00000
17 -7.8705 2.00000
18 -7.7964 2.00000
19 -7.2089 2.00000
20 -6.9364 2.00000
21 -6.7445 2.00000
22 -6.6091 2.00000
23 -6.3347 2.00008
24 -6.1376 2.00910
25 -5.8690 1.99038
26 -0.0030 0.00000
27 0.2925 0.00000
28 0.4728 0.00000
29 0.6507 0.00000
30 0.7538 0.00000
31 0.9962 0.00000
32 1.2141 0.00000
33 1.3040 0.00000
34 1.4283 0.00000
35 1.5318 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0412 2.00000
3 -23.6992 2.00000
4 -23.3300 2.00000
5 -14.0936 2.00000
6 -13.5014 2.00000
7 -12.5312 2.00000
8 -11.5773 2.00000
9 -10.6111 2.00000
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13 -8.8841 2.00000
14 -8.8163 2.00000
15 -8.4649 2.00000
16 -8.0656 2.00000
17 -7.8734 2.00000
18 -7.7994 2.00000
19 -7.2066 2.00000
20 -6.9353 2.00000
21 -6.7426 2.00000
22 -6.6098 2.00000
23 -6.3352 2.00008
24 -6.1377 2.00908
25 -5.8672 1.98599
26 -0.1087 0.00000
27 0.1559 0.00000
28 0.5844 0.00000
29 0.7452 0.00000
30 0.8405 0.00000
31 1.0342 0.00000
32 1.0891 0.00000
33 1.3365 0.00000
34 1.4614 0.00000
35 1.6047 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0412 2.00000
3 -23.6990 2.00000
4 -23.3302 2.00000
5 -14.0941 2.00000
6 -13.5012 2.00000
7 -12.5301 2.00000
8 -11.5766 2.00000
9 -10.6157 2.00000
10 -9.7559 2.00000
11 -9.6857 2.00000
12 -9.2645 2.00000
13 -8.8904 2.00000
14 -8.8166 2.00000
15 -8.4626 2.00000
16 -8.0599 2.00000
17 -7.8767 2.00000
18 -7.7948 2.00000
19 -7.2085 2.00000
20 -6.9414 2.00000
21 -6.7427 2.00000
22 -6.6090 2.00000
23 -6.3343 2.00008
24 -6.1387 2.00891
25 -5.8716 1.99631
26 -0.0591 0.00000
27 0.2661 0.00000
28 0.5034 0.00000
29 0.6319 0.00000
30 0.9057 0.00000
31 1.0281 0.00000
32 1.0900 0.00000
33 1.3372 0.00000
34 1.5357 0.00000
35 1.6435 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0407 2.00000
3 -23.6986 2.00000
4 -23.3297 2.00000
5 -14.0934 2.00000
6 -13.5012 2.00000
7 -12.5312 2.00000
8 -11.5760 2.00000
9 -10.6112 2.00000
10 -9.7549 2.00000
11 -9.6915 2.00000
12 -9.2635 2.00000
13 -8.8868 2.00000
14 -8.8160 2.00000
15 -8.4646 2.00000
16 -8.0676 2.00000
17 -7.8700 2.00000
18 -7.7958 2.00000
19 -7.2080 2.00000
20 -6.9360 2.00000
21 -6.7436 2.00000
22 -6.6084 2.00000
23 -6.3348 2.00008
24 -6.1364 2.00929
25 -5.8685 1.98920
26 -0.0024 0.00000
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28 0.5028 0.00000
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30 0.9426 0.00000
31 1.0508 0.00000
32 1.1110 0.00000
33 1.2386 0.00000
34 1.2959 0.00000
35 1.5969 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
13.677 -16.758 -0.039 -0.023 0.007 0.049 0.030 -0.009
-16.758 20.562 0.049 0.030 -0.009 -0.062 -0.038 0.012
-0.039 0.049 -10.253 0.010 -0.052 12.665 -0.013 0.069
-0.023 0.030 0.010 -10.233 0.046 -0.013 12.639 -0.062
0.007 -0.009 -0.052 0.046 -10.346 0.069 -0.062 12.790
0.049 -0.062 12.665 -0.013 0.069 -15.565 0.017 -0.093
0.030 -0.038 -0.013 12.639 -0.062 0.017 -15.529 0.083
-0.009 0.012 0.069 -0.062 12.790 -0.093 0.083 -15.733
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.136 0.082 -0.027 0.055 0.033 -0.011
0.574 0.140 0.126 0.076 -0.024 0.025 0.015 -0.005
0.136 0.126 2.284 -0.026 0.104 0.292 -0.015 0.071
0.082 0.076 -0.026 2.263 -0.088 -0.015 0.267 -0.063
-0.027 -0.024 0.104 -0.088 2.474 0.071 -0.063 0.420
0.055 0.025 0.292 -0.015 0.071 0.042 -0.005 0.020
0.033 0.015 -0.015 0.267 -0.063 -0.005 0.036 -0.017
-0.011 -0.005 0.071 -0.063 0.420 0.020 -0.017 0.079
------------------------ 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 581.89964 1042.55773 -679.53781 -48.96796 -90.11884 -430.36600
Hartree 1260.92739 1461.02302 191.85237 -44.14734 -49.69949 -292.45254
E(xc) -204.31682 -203.66527 -204.64267 0.04036 -0.11903 -0.37673
Local -2422.75928 -3057.90000 -104.15067 97.48891 132.28554 705.93184
n-local 16.87368 16.22348 16.93823 0.67418 -1.00835 -0.21781
augment 7.28744 6.64882 7.79643 -0.40012 0.55557 0.83188
Kinetic 750.29478 725.21417 762.08384 -4.70240 7.99191 16.90355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2601076 -2.3649868 -2.1272363 -0.0143674 -0.1126958 0.2541834
in kB -3.6210932 -3.7891282 -3.4082097 -0.0230191 -0.1805586 0.4072469
external PRESSURE = -3.6061437 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
-----------------------------------------------------------------------------------------------
-.523E+02 0.177E+03 0.792E+02 0.553E+02 -.193E+03 -.888E+02 -.288E+01 0.159E+02 0.956E+01 -.863E-04 -.228E-03 0.194E-03
-.854E+02 -.714E+02 -.262E+02 0.771E+02 0.713E+02 0.437E+02 0.816E+01 0.221E+00 -.175E+02 0.511E-03 0.323E-03 -.464E-03
0.902E+02 0.656E+02 -.129E+03 -.929E+02 -.687E+02 0.139E+03 0.253E+01 0.317E+01 -.102E+02 -.175E-03 -.462E-03 0.415E-03
0.166E+03 -.112E+03 0.812E+02 -.205E+03 0.109E+03 -.858E+02 0.387E+02 0.319E+01 0.469E+01 -.776E-03 -.162E-05 -.131E-04
0.853E+02 0.156E+03 -.451E+01 -.874E+02 -.159E+03 0.468E+01 0.217E+01 0.303E+01 -.159E+00 -.739E-03 -.187E-03 0.592E-03
-.158E+03 0.650E+02 0.559E+02 0.161E+03 -.658E+02 -.570E+02 -.363E+01 0.552E+00 0.109E+01 0.921E-03 -.264E-03 -.288E-03
0.444E+02 -.723E+02 -.146E+03 -.434E+02 0.756E+02 0.148E+03 -.106E+01 -.345E+01 -.216E+01 -.377E-03 0.234E-03 -.320E-03
-.442E+02 -.145E+03 0.594E+02 0.444E+02 0.148E+03 -.608E+02 -.790E-01 -.270E+01 0.142E+01 0.522E-05 0.883E-03 -.325E-03
0.418E+01 0.411E+02 -.321E+02 -.391E+01 -.435E+02 0.343E+02 -.242E+00 0.235E+01 -.215E+01 -.254E-04 -.757E-04 0.115E-03
0.360E+02 0.257E+02 0.311E+02 -.381E+02 -.265E+02 -.334E+02 0.215E+01 0.824E+00 0.220E+01 -.281E-04 -.238E-04 0.130E-04
-.256E+02 0.111E+02 0.476E+02 0.266E+02 -.114E+02 -.507E+02 -.933E+00 0.248E+00 0.305E+01 0.701E-04 -.346E-04 -.108E-03
-.426E+02 0.184E+02 -.233E+02 0.451E+02 -.193E+02 0.255E+02 -.235E+01 0.861E+00 -.206E+01 0.957E-04 -.141E-04 0.428E-04
0.339E+02 -.711E+01 -.417E+02 -.362E+02 0.717E+01 0.438E+02 0.232E+01 0.889E-02 -.220E+01 -.498E-04 -.756E-05 0.391E-04
-.225E+02 -.299E+02 -.367E+02 0.253E+02 0.315E+02 0.378E+02 -.268E+01 -.158E+01 -.842E+00 0.681E-05 0.916E-04 0.850E-04
0.470E+01 -.372E+02 -.166E+02 -.635E+01 0.389E+02 0.186E+02 0.168E+01 -.168E+01 -.199E+01 -.911E-05 0.130E-03 -.463E-05
0.627E+01 -.171E+02 0.440E+02 -.755E+01 0.172E+02 -.470E+02 0.119E+01 -.167E+00 0.287E+01 0.101E-04 0.875E-04 -.393E-04
-.360E+02 -.247E+02 0.708E+01 0.390E+02 0.259E+02 -.715E+01 -.296E+01 -.107E+01 0.103E+00 -.617E-04 0.317E-04 -.337E-04
-.412E+02 -.585E+02 0.602E+02 0.470E+02 0.626E+02 -.650E+02 -.573E+01 -.400E+01 0.464E+01 -.430E-03 -.218E-03 0.297E-03
-----------------------------------------------------------------------------------------------
-.364E+02 -.157E+02 0.964E+01 -.711E-13 0.639E-13 0.426E-13 0.364E+02 0.157E+02 -.962E+01 -.114E-02 0.265E-03 0.197E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73570 2.45728 4.89243 0.066091 0.139100 -0.057781
5.61761 4.99470 4.99641 -0.052572 0.111400 0.024838
2.79912 3.64729 6.36929 -0.084932 0.123896 0.096640
1.88107 5.99651 5.27896 -0.286538 -0.173196 0.107310
3.26824 2.28238 5.61406 0.005650 -0.143209 0.009065
6.03128 3.44256 4.67476 -0.132079 -0.204094 -0.018234
2.43112 5.22697 6.63831 -0.040873 -0.175178 -0.107636
5.64148 6.54580 4.44603 0.121214 0.041202 0.063415
3.38372 1.19517 6.61794 0.026588 -0.007975 0.096768
2.27116 1.90425 4.58042 -0.009621 0.058282 -0.103748
6.46554 3.33350 3.26062 0.028583 -0.046069 -0.111348
7.10289 3.04749 5.61346 0.112028 -0.061852 0.095763
1.34725 5.23012 7.65669 0.013135 0.074038 -0.099811
3.65503 5.94587 7.04148 0.175156 0.005775 0.303403
4.80902 7.35273 5.38791 0.035856 0.041852 -0.070322
5.05750 6.62147 3.07924 -0.084082 -0.002699 -0.105866
7.03923 7.05474 4.39950 0.019830 0.071807 0.032153
2.56391 6.44635 4.76307 0.086566 0.146921 -0.154609
-----------------------------------------------------------------------------------
total drift: 0.015197 0.028177 0.024869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3349462413 eV
energy without entropy= -90.3494103538 energy(sigma->0) = -90.33976761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.235 2.977 0.005 4.216
3 1.232 2.987 0.004 4.222
4 1.246 2.945 0.011 4.202
5 0.670 0.960 0.314 1.944
6 0.673 0.963 0.311 1.947
7 0.675 0.963 0.301 1.938
8 0.688 0.985 0.205 1.878
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.18 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.848
User time (sec): 160.952
System time (sec): 0.896
Elapsed time (sec): 162.076
Maximum memory used (kb): 887420.
Average memory used (kb): N/A
Minor page faults: 175446
Major page faults: 0
Voluntary context switches: 3747