./iterations/neb0_image05_iter183_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:01:34
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 0.238 0.487- 6 1.64 5 1.65
2 0.546 0.496 0.490- 6 1.64 8 1.65
3 0.291 0.363 0.645- 5 1.63 7 1.64
4 0.210 0.591 0.520- 18 0.97 7 1.65
5 0.328 0.226 0.565- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.598 0.342 0.465- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.252 0.521 0.664- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.557 0.652 0.438- 17 1.48 16 1.49 15 1.49 2 1.65
9 0.339 0.114 0.664- 5 1.50
10 0.225 0.201 0.460- 5 1.49
11 0.646 0.330 0.324- 6 1.49
12 0.706 0.313 0.564- 6 1.49
13 0.135 0.524 0.754- 7 1.48
14 0.369 0.594 0.721- 7 1.49
15 0.461 0.726 0.525- 8 1.49
16 0.517 0.667 0.295- 8 1.49
17 0.695 0.705 0.455- 8 1.48
18 0.263 0.667 0.495- 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)
0.473532820 0.238151520 0.487058020
0.546242970 0.496255250 0.489710280
0.290543210 0.362606940 0.644934980
0.209770030 0.590610370 0.520472820
0.328439810 0.225957980 0.564597820
0.598167970 0.342419690 0.464576240
0.252330420 0.521348920 0.664187210
0.556888350 0.652469680 0.438096110
0.339060080 0.114408790 0.663773050
0.224722660 0.200723750 0.460263090
0.645741750 0.330389610 0.323727600
0.705705650 0.313437740 0.564039410
0.134691420 0.524018050 0.753942900
0.368517710 0.594195510 0.721363280
0.460640320 0.726056470 0.525433880
0.517070150 0.667459600 0.295098690
0.694662560 0.704763600 0.454768120
0.263358130 0.667244480 0.495014640
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)
0.47353282 0.23815152 0.48705802
0.54624297 0.49625525 0.48971028
0.29054321 0.36260694 0.64493498
0.20977003 0.59061037 0.52047282
0.32843981 0.22595798 0.56459782
0.59816797 0.34241969 0.46457624
0.25233042 0.52134892 0.66418721
0.55688835 0.65246968 0.43809611
0.33906008 0.11440879 0.66377305
0.22472266 0.20072375 0.46026309
0.64574175 0.33038961 0.32372760
0.70570565 0.31343774 0.56403941
0.13469142 0.52401805 0.75394290
0.36851771 0.59419551 0.72136328
0.46064032 0.72605647 0.52543388
0.51707015 0.66745960 0.29509869
0.69466256 0.70476360 0.45476812
0.26335813 0.66724448 0.49501464
position of ions in cartesian coordinates (Angst):
4.73532820 2.38151520 4.87058020
5.46242970 4.96255250 4.89710280
2.90543210 3.62606940 6.44934980
2.09770030 5.90610370 5.20472820
3.28439810 2.25957980 5.64597820
5.98167970 3.42419690 4.64576240
2.52330420 5.21348920 6.64187210
5.56888350 6.52469680 4.38096110
3.39060080 1.14408790 6.63773050
2.24722660 2.00723750 4.60263090
6.45741750 3.30389610 3.23727600
7.05705650 3.13437740 5.64039410
1.34691420 5.24018050 7.53942900
3.68517710 5.94195510 7.21363280
4.60640320 7.26056470 5.25433880
5.17070150 6.67459600 2.95098690
6.94662560 7.04763600 4.54768120
2.63358130 6.67244480 4.95014640
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4059 (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) : 0.3698274E+03 (-0.1430187E+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 = 985.77790871
-Hartree energ DENC = -2779.35252865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06819398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01837740
eigenvalues EBANDS = -269.37261671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.82739791 eV
energy without entropy = 369.84577531 energy(sigma->0) = 369.83352371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3664713E+03 (-0.3538210E+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 = 985.77790871
-Hartree energ DENC = -2779.35252865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06819398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00914878
eigenvalues EBANDS = -635.87146283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35607796 eV
energy without entropy = 3.34692919 energy(sigma->0) = 3.35302837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9874368E+02 (-0.9841622E+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 = 985.77790871
-Hartree energ DENC = -2779.35252865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06819398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01541065
eigenvalues EBANDS = -734.62140801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38760535 eV
energy without entropy = -95.40301599 energy(sigma->0) = -95.39274223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4642082E+01 (-0.4630929E+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 = 985.77790871
-Hartree energ DENC = -2779.35252865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06819398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01867562
eigenvalues EBANDS = -739.26675499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02968735 eV
energy without entropy = -100.04836297 energy(sigma->0) = -100.03591256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9419538E-01 (-0.9414419E-01)
number of electron 50.0000020 magnetization
augmentation part 2.6678717 magnetization
Broyden mixing:
rms(total) = 0.22207E+01 rms(broyden)= 0.22197E+01
rms(prec ) = 0.27281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2779.35252865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06819398
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01843156
eigenvalues EBANDS = -739.36070631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12388273 eV
energy without entropy = -100.14231430 energy(sigma->0) = -100.13002659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8545882E+01 (-0.3073702E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1108068 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
1.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2881.76990803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.77477895
PAW double counting = 3105.83810921 -3044.24267054
entropy T*S EENTRO = 0.02286683
eigenvalues EBANDS = -633.61423739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57800107 eV
energy without entropy = -91.60086789 energy(sigma->0) = -91.58562334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7943379E+00 (-0.1876335E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0203512 magnetization
Broyden mixing:
rms(total) = 0.48327E+00 rms(broyden)= 0.48320E+00
rms(prec ) = 0.58944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.1480 1.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2908.42642184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86482539
PAW double counting = 4742.24075423 -4680.76260874
entropy T*S EENTRO = 0.02267730
eigenvalues EBANDS = -608.13594939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78366316 eV
energy without entropy = -90.80634046 energy(sigma->0) = -90.79122226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3757243E+00 (-0.5359534E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0447100 magnetization
Broyden mixing:
rms(total) = 0.16965E+00 rms(broyden)= 0.16963E+00
rms(prec ) = 0.23207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2029 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2923.19049439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05776223
PAW double counting = 5445.16009363 -5383.68206215
entropy T*S EENTRO = 0.02168260
eigenvalues EBANDS = -594.18798072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40793890 eV
energy without entropy = -90.42962149 energy(sigma->0) = -90.41516643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9019808E-01 (-0.1371376E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0476227 magnetization
Broyden mixing:
rms(total) = 0.42809E-01 rms(broyden)= 0.42786E-01
rms(prec ) = 0.87362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
2.3935 1.1083 1.1083 1.5068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2939.54527553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08937013
PAW double counting = 5759.50569339 -5698.08748469
entropy T*S EENTRO = 0.02239028
eigenvalues EBANDS = -578.71549431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31774081 eV
energy without entropy = -90.34013110 energy(sigma->0) = -90.32520424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8039499E-02 (-0.4724860E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0369982 magnetization
Broyden mixing:
rms(total) = 0.31868E-01 rms(broyden)= 0.31854E-01
rms(prec ) = 0.55068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
2.3319 2.3319 0.9441 1.1413 1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2948.74644205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46473672
PAW double counting = 5797.41210435 -5736.00816085
entropy T*S EENTRO = 0.02326621
eigenvalues EBANDS = -569.86826560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30970132 eV
energy without entropy = -90.33296753 energy(sigma->0) = -90.31745672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3876578E-02 (-0.7694812E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0402807 magnetization
Broyden mixing:
rms(total) = 0.12656E-01 rms(broyden)= 0.12652E-01
rms(prec ) = 0.31658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
2.6690 1.9954 1.0069 1.2544 1.2254 1.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2949.82677835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39803722
PAW double counting = 5734.95793458 -5673.51539864
entropy T*S EENTRO = 0.02342579
eigenvalues EBANDS = -568.76385840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31357789 eV
energy without entropy = -90.33700369 energy(sigma->0) = -90.32138649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2532207E-02 (-0.5665462E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0434078 magnetization
Broyden mixing:
rms(total) = 0.12271E-01 rms(broyden)= 0.12263E-01
rms(prec ) = 0.23021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.7780 2.5308 0.9617 1.1348 1.1348 1.1177 1.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2952.45482504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48000573
PAW double counting = 5739.43985430 -5677.98834354
entropy T*S EENTRO = 0.02336379
eigenvalues EBANDS = -566.22922524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31611010 eV
energy without entropy = -90.33947389 energy(sigma->0) = -90.32389803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2512949E-02 (-0.1440079E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0416601 magnetization
Broyden mixing:
rms(total) = 0.72292E-02 rms(broyden)= 0.72277E-02
rms(prec ) = 0.14637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
3.5981 2.3996 2.3181 0.9475 1.0952 1.0952 1.0911 1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2953.57165737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47888839
PAW double counting = 5724.36597801 -5662.91264821
entropy T*S EENTRO = 0.02343499
eigenvalues EBANDS = -565.11567876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31862305 eV
energy without entropy = -90.34205804 energy(sigma->0) = -90.32643471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3545668E-02 (-0.1218362E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0406033 magnetization
Broyden mixing:
rms(total) = 0.49354E-02 rms(broyden)= 0.49331E-02
rms(prec ) = 0.82610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7566
4.5690 2.4629 2.4629 1.1441 1.1441 1.1138 0.9066 1.0031 1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.09646260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51261111
PAW double counting = 5734.51377574 -5673.05998306
entropy T*S EENTRO = 0.02344321
eigenvalues EBANDS = -563.62861301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32216872 eV
energy without entropy = -90.34561192 energy(sigma->0) = -90.32998312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2443011E-02 (-0.3297966E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0399519 magnetization
Broyden mixing:
rms(total) = 0.37182E-02 rms(broyden)= 0.37173E-02
rms(prec ) = 0.57536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8611
5.6733 2.7287 2.2961 1.7047 1.0907 1.0907 1.0992 1.0992 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.50569393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51839359
PAW double counting = 5735.42890493 -5673.97749905
entropy T*S EENTRO = 0.02338692
eigenvalues EBANDS = -563.22516409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32461173 eV
energy without entropy = -90.34799865 energy(sigma->0) = -90.33240737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1613665E-02 (-0.4808799E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0413467 magnetization
Broyden mixing:
rms(total) = 0.26918E-02 rms(broyden)= 0.26888E-02
rms(prec ) = 0.38578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9019
6.3039 3.0816 2.4808 1.9333 1.0220 1.0220 1.1355 1.1355 0.9996 0.9676
0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.42613191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50320887
PAW double counting = 5730.41089409 -5668.95597637
entropy T*S EENTRO = 0.02332460
eigenvalues EBANDS = -563.29460459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32622539 eV
energy without entropy = -90.34955000 energy(sigma->0) = -90.33400026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7311319E-03 (-0.9746196E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0416677 magnetization
Broyden mixing:
rms(total) = 0.25026E-02 rms(broyden)= 0.25024E-02
rms(prec ) = 0.31783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
6.5790 3.2205 2.5009 2.0646 1.0514 1.0514 1.1428 1.1428 1.2017 0.9089
0.8236 0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.44143329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50095959
PAW double counting = 5731.73224985 -5670.27695374
entropy T*S EENTRO = 0.02334630
eigenvalues EBANDS = -563.27818513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32695653 eV
energy without entropy = -90.35030283 energy(sigma->0) = -90.33473863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2187521E-03 (-0.8976216E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0412819 magnetization
Broyden mixing:
rms(total) = 0.12588E-02 rms(broyden)= 0.12574E-02
rms(prec ) = 0.16474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
6.8373 3.6169 2.5949 2.0741 1.5472 1.0978 1.0978 0.9314 0.9314 1.0324
1.0324 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.45369677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50188026
PAW double counting = 5733.40346668 -5671.94866429
entropy T*S EENTRO = 0.02335832
eigenvalues EBANDS = -563.26657938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32717528 eV
energy without entropy = -90.35053360 energy(sigma->0) = -90.33496139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1479628E-03 (-0.2464152E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0410255 magnetization
Broyden mixing:
rms(total) = 0.44936E-03 rms(broyden)= 0.44849E-03
rms(prec ) = 0.65715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.4027 3.9555 2.6470 2.4349 1.7117 1.0880 1.0880 0.9219 0.9509 0.9509
1.0355 1.0355 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.47302149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50325469
PAW double counting = 5734.34948158 -5672.89507266
entropy T*S EENTRO = 0.02333945
eigenvalues EBANDS = -563.24836470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32732324 eV
energy without entropy = -90.35066269 energy(sigma->0) = -90.33510306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8520384E-04 (-0.1061202E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0409647 magnetization
Broyden mixing:
rms(total) = 0.38345E-03 rms(broyden)= 0.38337E-03
rms(prec ) = 0.49765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9677
7.7055 4.3518 2.6717 2.5295 1.8305 1.0851 1.0851 1.2640 1.1299 1.1299
0.9405 0.9391 0.9391 0.9568 0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.45420359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50244502
PAW double counting = 5734.19984221 -5672.74531431
entropy T*S EENTRO = 0.02334081
eigenvalues EBANDS = -563.26657849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32740844 eV
energy without entropy = -90.35074925 energy(sigma->0) = -90.33518871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3153967E-04 (-0.4696902E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0409589 magnetization
Broyden mixing:
rms(total) = 0.23169E-03 rms(broyden)= 0.23160E-03
rms(prec ) = 0.28868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0036
7.8474 4.6823 2.7593 2.7593 2.1822 1.7458 0.9714 0.9714 1.0781 1.0781
1.1047 1.1047 0.9760 0.9760 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.44510984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50217876
PAW double counting = 5733.86515895 -5672.41071613
entropy T*S EENTRO = 0.02333916
eigenvalues EBANDS = -563.27535079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32743998 eV
energy without entropy = -90.35077915 energy(sigma->0) = -90.33521971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1153842E-04 (-0.2299078E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0409988 magnetization
Broyden mixing:
rms(total) = 0.10012E-03 rms(broyden)= 0.10001E-03
rms(prec ) = 0.13135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
7.8974 4.8024 2.9020 2.3926 2.3926 1.7682 0.9674 0.9674 1.1052 1.1052
1.1652 1.1652 1.0976 1.0976 0.9381 0.9381 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.44242045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50203228
PAW double counting = 5733.38139976 -5671.92699411
entropy T*S EENTRO = 0.02334013
eigenvalues EBANDS = -563.27786905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32745152 eV
energy without entropy = -90.35079165 energy(sigma->0) = -90.33523157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1340939E-05 (-0.6031590E-07)
number of electron 50.0000012 magnetization
augmentation part 2.0409988 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 985.77790871
-Hartree energ DENC = -2955.44626320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50221539
PAW double counting = 5733.36159348 -5671.90720146
entropy T*S EENTRO = 0.02334099
eigenvalues EBANDS = -563.27419797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32745286 eV
energy without entropy = -90.35079386 energy(sigma->0) = -90.33523319
--------------------------------------------------------------------------------------------------------
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 -79.6787 2 -79.7661 3 -79.5860 4 -79.5258 5 -93.1087
6 -93.1537 7 -92.8534 8 -92.9435 9 -39.6597 10 -39.6223
11 -39.6838 12 -39.6513 13 -39.3886 14 -39.5264 15 -40.0323
16 -39.8901 17 -39.9397 18 -43.8765
E-fermi : -5.7277 XC(G=0): -2.6267 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2117 2.00000
2 -24.0071 2.00000
3 -23.6694 2.00000
4 -23.3280 2.00000
5 -14.0422 2.00000
6 -13.4537 2.00000
7 -12.5148 2.00000
8 -11.4889 2.00000
9 -10.6093 2.00000
10 -9.7993 2.00000
11 -9.6858 2.00000
12 -9.2604 2.00000
13 -8.8433 2.00000
14 -8.7991 2.00000
15 -8.4818 2.00000
16 -7.9667 2.00000
17 -7.9385 2.00000
18 -7.7401 2.00000
19 -7.1879 2.00000
20 -6.9699 2.00000
21 -6.7100 2.00000
22 -6.6424 2.00000
23 -6.3623 2.00007
24 -6.0344 2.05228
25 -5.8758 1.94658
26 -0.1021 0.00000
27 0.0657 0.00000
28 0.4175 0.00000
29 0.6446 0.00000
30 0.8339 0.00000
31 1.3265 0.00000
32 1.3830 0.00000
33 1.4990 0.00000
34 1.5558 0.00000
35 1.7751 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0075 2.00000
3 -23.6700 2.00000
4 -23.3285 2.00000
5 -14.0424 2.00000
6 -13.4540 2.00000
7 -12.5154 2.00000
8 -11.4889 2.00000
9 -10.6098 2.00000
10 -9.7992 2.00000
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12 -9.2619 2.00000
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14 -8.8016 2.00000
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17 -7.9392 2.00000
18 -7.7391 2.00000
19 -7.1894 2.00000
20 -6.9715 2.00000
21 -6.7092 2.00000
22 -6.6468 2.00000
23 -6.3631 2.00007
24 -6.0334 2.05272
25 -5.8797 1.95839
26 -0.0416 0.00000
27 0.2917 0.00000
28 0.4072 0.00000
29 0.6031 0.00000
30 0.8893 0.00000
31 0.9526 0.00000
32 1.2654 0.00000
33 1.4434 0.00000
34 1.5214 0.00000
35 1.6689 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0076 2.00000
3 -23.6698 2.00000
4 -23.3285 2.00000
5 -14.0417 2.00000
6 -13.4542 2.00000
7 -12.5170 2.00000
8 -11.4897 2.00000
9 -10.6051 2.00000
10 -9.7972 2.00000
11 -9.6941 2.00000
12 -9.2602 2.00000
13 -8.8424 2.00000
14 -8.7971 2.00000
15 -8.4847 2.00000
16 -7.9712 2.00000
17 -7.9378 2.00000
18 -7.7416 2.00000
19 -7.1880 2.00000
20 -6.9674 2.00000
21 -6.7134 2.00000
22 -6.6385 2.00000
23 -6.3661 2.00006
24 -6.0345 2.05222
25 -5.8729 1.93726
26 -0.0511 0.00000
27 0.1228 0.00000
28 0.5596 0.00000
29 0.5947 0.00000
30 0.7059 0.00000
31 1.0410 0.00000
32 1.3519 0.00000
33 1.3970 0.00000
34 1.5510 0.00000
35 1.7518 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0076 2.00000
3 -23.6700 2.00000
4 -23.3284 2.00000
5 -14.0424 2.00000
6 -13.4539 2.00000
7 -12.5152 2.00000
8 -11.4895 2.00000
9 -10.6096 2.00000
10 -9.7999 2.00000
11 -9.6861 2.00000
12 -9.2609 2.00000
13 -8.8437 2.00000
14 -8.7995 2.00000
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17 -7.9390 2.00000
18 -7.7406 2.00000
19 -7.1879 2.00000
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21 -6.7108 2.00000
22 -6.6429 2.00000
23 -6.3635 2.00007
24 -6.0348 2.05210
25 -5.8767 1.94919
26 -0.0989 0.00000
27 0.1217 0.00000
28 0.5675 0.00000
29 0.6413 0.00000
30 0.7499 0.00000
31 1.0938 0.00000
32 1.2923 0.00000
33 1.4911 0.00000
34 1.6540 0.00000
35 1.6732 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0076 2.00000
3 -23.6700 2.00000
4 -23.3284 2.00000
5 -14.0416 2.00000
6 -13.4542 2.00000
7 -12.5172 2.00000
8 -11.4891 2.00000
9 -10.6051 2.00000
10 -9.7967 2.00000
11 -9.6930 2.00000
12 -9.2613 2.00000
13 -8.8422 2.00000
14 -8.7992 2.00000
15 -8.4843 2.00000
16 -7.9710 2.00000
17 -7.9371 2.00000
18 -7.7400 2.00000
19 -7.1889 2.00000
20 -6.9683 2.00000
21 -6.7119 2.00000
22 -6.6420 2.00000
23 -6.3665 2.00006
24 -6.0328 2.05301
25 -5.8756 1.94592
26 0.0245 0.00000
27 0.3230 0.00000
28 0.4541 0.00000
29 0.6823 0.00000
30 0.7467 0.00000
31 0.9470 0.00000
32 1.2652 0.00000
33 1.2843 0.00000
34 1.4445 0.00000
35 1.5319 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0076 2.00000
3 -23.6699 2.00000
4 -23.3284 2.00000
5 -14.0417 2.00000
6 -13.4541 2.00000
7 -12.5170 2.00000
8 -11.4895 2.00000
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12 -9.2603 2.00000
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14 -8.7971 2.00000
15 -8.4851 2.00000
16 -7.9711 2.00000
17 -7.9376 2.00000
18 -7.7415 2.00000
19 -7.1872 2.00000
20 -6.9677 2.00000
21 -6.7136 2.00000
22 -6.6385 2.00000
23 -6.3666 2.00006
24 -6.0342 2.05237
25 -5.8728 1.93684
26 -0.0434 0.00000
27 0.1378 0.00000
28 0.5717 0.00000
29 0.7106 0.00000
30 0.8393 0.00000
31 1.0348 0.00000
32 1.1691 0.00000
33 1.3001 0.00000
34 1.4601 0.00000
35 1.5598 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0075 2.00000
3 -23.6700 2.00000
4 -23.3284 2.00000
5 -14.0424 2.00000
6 -13.4540 2.00000
7 -12.5155 2.00000
8 -11.4890 2.00000
9 -10.6095 2.00000
10 -9.7994 2.00000
11 -9.6850 2.00000
12 -9.2620 2.00000
13 -8.8435 2.00000
14 -8.8015 2.00000
15 -8.4822 2.00000
16 -7.9661 2.00000
17 -7.9391 2.00000
18 -7.7389 2.00000
19 -7.1885 2.00000
20 -6.9719 2.00000
21 -6.7091 2.00000
22 -6.6467 2.00000
23 -6.3636 2.00007
24 -6.0327 2.05306
25 -5.8798 1.95858
26 -0.0388 0.00000
27 0.3084 0.00000
28 0.5012 0.00000
29 0.7028 0.00000
30 0.8674 0.00000
31 0.9819 0.00000
32 1.1243 0.00000
33 1.3306 0.00000
34 1.5102 0.00000
35 1.5952 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2117 2.00000
2 -24.0072 2.00000
3 -23.6695 2.00000
4 -23.3280 2.00000
5 -14.0415 2.00000
6 -13.4540 2.00000
7 -12.5169 2.00000
8 -11.4887 2.00000
9 -10.6047 2.00000
10 -9.7967 2.00000
11 -9.6926 2.00000
12 -9.2611 2.00000
13 -8.8418 2.00000
14 -8.7989 2.00000
15 -8.4840 2.00000
16 -7.9705 2.00000
17 -7.9365 2.00000
18 -7.7394 2.00000
19 -7.1876 2.00000
20 -6.9679 2.00000
21 -6.7113 2.00000
22 -6.6414 2.00000
23 -6.3665 2.00006
24 -6.0315 2.05359
25 -5.8754 1.94539
26 0.0359 0.00000
27 0.3044 0.00000
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30 0.9736 0.00000
31 1.0172 0.00000
32 1.1380 0.00000
33 1.2091 0.00000
34 1.3342 0.00000
35 1.6057 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 -0.044 -0.025 0.007 0.055 0.032 -0.009
-16.758 20.563 0.055 0.032 -0.009 -0.070 -0.041 0.012
-0.044 0.055 -10.260 0.010 -0.050 12.675 -0.013 0.067
-0.025 0.032 0.010 -10.239 0.048 -0.013 12.647 -0.064
0.007 -0.009 -0.050 0.048 -10.344 0.067 -0.064 12.787
0.055 -0.070 12.675 -0.013 0.067 -15.577 0.018 -0.090
0.032 -0.041 -0.013 12.647 -0.064 0.018 -15.540 0.086
-0.009 0.012 0.067 -0.064 12.787 -0.090 0.086 -15.728
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.154 0.087 -0.027 0.062 0.036 -0.011
0.570 0.140 0.142 0.082 -0.024 0.028 0.016 -0.005
0.154 0.142 2.289 -0.023 0.101 0.296 -0.014 0.069
0.087 0.082 -0.023 2.265 -0.092 -0.014 0.271 -0.066
-0.027 -0.024 0.101 -0.092 2.457 0.069 -0.066 0.411
0.062 0.028 0.296 -0.014 0.069 0.043 -0.005 0.020
0.036 0.016 -0.014 0.271 -0.066 -0.005 0.037 -0.018
-0.011 -0.005 0.069 -0.066 0.411 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 478.36641 1120.52525 -613.11583 -35.07761 -108.54468 -453.08845
Hartree 1187.26830 1506.34005 261.83844 -44.51011 -64.76807 -319.58463
E(xc) -204.30281 -203.41962 -204.61191 0.11541 -0.10821 -0.30525
Local -2252.00471 -3170.26856 -244.93280 87.54364 166.58099 761.29050
n-local 16.77903 15.98291 17.09216 0.65366 -1.32356 -0.04014
augment 7.63465 6.00228 8.02960 -0.62137 0.53471 0.45069
Kinetic 756.22914 714.84566 765.29258 -7.92390 7.77212 10.94580
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4969300 -2.4589704 -2.8747288 0.1797144 0.1433100 -0.3314825
in kB -4.0005246 -3.9397066 -4.6058253 0.2879343 0.2296080 -0.5310937
external PRESSURE = -4.1820188 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
-----------------------------------------------------------------------------------------------
-.558E+02 0.188E+03 0.820E+02 0.587E+02 -.206E+03 -.924E+02 -.298E+01 0.178E+02 0.105E+02 -.848E-04 -.143E-03 0.151E-03
-.822E+02 -.704E+02 -.559E+01 0.701E+02 0.697E+02 0.210E+02 0.122E+02 0.762E+00 -.155E+02 0.125E-03 0.857E-04 0.534E-04
0.841E+02 0.676E+02 -.150E+03 -.847E+02 -.709E+02 0.162E+03 0.627E+00 0.333E+01 -.125E+02 -.595E-04 -.177E-03 0.293E-03
0.165E+03 -.950E+02 0.104E+03 -.196E+03 0.775E+02 -.121E+03 0.303E+02 0.174E+02 0.171E+02 0.102E-03 -.995E-04 0.386E-03
0.908E+02 0.159E+03 -.806E+01 -.930E+02 -.161E+03 0.786E+01 0.223E+01 0.207E+01 0.119E+00 -.368E-03 -.365E-04 0.372E-03
-.166E+03 0.611E+02 0.546E+02 0.169E+03 -.615E+02 -.555E+02 -.313E+01 0.339E+00 0.931E+00 0.232E-03 0.418E-03 0.573E-04
0.522E+02 -.773E+02 -.149E+03 -.526E+02 0.806E+02 0.151E+03 0.440E+00 -.347E+01 -.245E+01 0.684E-04 -.170E-03 0.246E-03
-.532E+02 -.146E+03 0.620E+02 0.536E+02 0.149E+03 -.629E+02 -.492E+00 -.286E+01 0.104E+01 -.331E-04 -.151E-03 0.105E-03
0.476E+01 0.412E+02 -.316E+02 -.457E+01 -.434E+02 0.336E+02 -.231E+00 0.232E+01 -.208E+01 -.219E-04 -.125E-04 0.328E-04
0.382E+02 0.235E+02 0.312E+02 -.404E+02 -.241E+02 -.334E+02 0.218E+01 0.498E+00 0.221E+01 0.241E-04 -.600E-05 0.481E-04
-.271E+02 0.112E+02 0.468E+02 0.281E+02 -.115E+02 -.497E+02 -.996E+00 0.255E+00 0.298E+01 0.115E-04 0.641E-05 -.143E-04
-.435E+02 0.152E+02 -.247E+02 0.457E+02 -.158E+02 0.267E+02 -.226E+01 0.599E+00 -.211E+01 0.190E-05 0.359E-04 0.103E-04
0.379E+02 -.822E+01 -.389E+02 -.405E+02 0.829E+01 0.409E+02 0.256E+01 -.577E-01 -.195E+01 0.209E-04 -.110E-04 0.277E-04
-.213E+02 -.295E+02 -.402E+02 0.238E+02 0.310E+02 0.415E+02 -.248E+01 -.154E+01 -.122E+01 -.166E-04 0.539E-05 0.317E-04
0.502E+01 -.388E+02 -.138E+02 -.684E+01 0.405E+02 0.156E+02 0.189E+01 -.149E+01 -.186E+01 0.680E-05 0.247E-04 0.151E-04
0.178E+01 -.178E+02 0.444E+02 -.263E+01 0.181E+02 -.474E+02 0.820E+00 -.324E+00 0.299E+01 -.309E-05 0.203E-04 -.966E-05
-.372E+02 -.252E+02 0.171E+01 0.403E+02 0.264E+02 -.129E+01 -.295E+01 -.112E+01 -.349E+00 -.448E-04 -.162E-04 0.197E-06
-.270E+02 -.864E+02 0.342E+02 0.316E+02 0.931E+02 -.367E+02 -.445E+01 -.662E+01 0.237E+01 0.781E-04 0.763E-04 0.151E-04
-----------------------------------------------------------------------------------------------
-.333E+02 -.280E+02 -.179E+00 0.355E-13 -.426E-13 -.711E-14 0.333E+02 0.280E+02 0.184E+00 0.397E-04 -.150E-03 0.182E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73533 2.38152 4.87058 -0.011397 0.042442 0.056623
5.46243 4.96255 4.89710 0.092136 0.090141 -0.109897
2.90543 3.62607 6.44935 -0.028775 0.050346 0.083486
2.09770 5.90610 5.20473 -0.118978 0.001466 -0.070188
3.28440 2.25958 5.64598 0.019257 -0.028828 -0.079301
5.98168 3.42420 4.64576 0.091710 -0.047746 -0.026615
2.52330 5.21349 6.64187 -0.051750 -0.221965 0.157849
5.56888 6.52470 4.38096 -0.144015 -0.114036 0.074000
3.39060 1.14409 6.63773 -0.039972 0.098396 -0.106162
2.24723 2.00724 4.60263 0.031785 -0.075439 0.065624
6.45742 3.30390 3.23728 0.010139 -0.080728 0.050424
7.05706 3.13438 5.64039 -0.047787 -0.032612 -0.085094
1.34691 5.24018 7.53943 -0.074552 0.007769 0.068606
3.68518 5.94196 7.21363 0.048929 -0.005640 0.077192
4.60640 7.26056 5.25434 0.064364 0.207718 -0.087953
5.17070 6.67460 2.95099 -0.030340 -0.052049 -0.014086
6.94663 7.04764 4.54768 0.108445 0.082382 0.070317
2.63358 6.67244 4.95015 0.080802 0.078384 -0.124825
-----------------------------------------------------------------------------------
total drift: -0.005938 -0.002776 0.006400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3274528640 eV
energy without entropy= -90.3507938551 energy(sigma->0) = -90.33523319
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.235 2.973 0.005 4.213
3 1.232 2.986 0.004 4.222
4 1.246 2.947 0.011 4.204
5 0.670 0.953 0.309 1.932
6 0.672 0.957 0.307 1.936
7 0.674 0.965 0.302 1.942
8 0.688 0.981 0.204 1.874
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
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): 159.513
User time (sec): 158.649
System time (sec): 0.864
Elapsed time (sec): 159.697
Maximum memory used (kb): 889636.
Average memory used (kb): N/A
Minor page faults: 176890
Major page faults: 0
Voluntary context switches: 2433