iterations/neb0_image05_iter58_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:10:54
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 0.469 0.222 0.482- 5 1.64 6 1.66
2 0.526 0.476 0.411- 6 1.63 8 1.68
3 0.332 0.364 0.668- 7 1.63 5 1.65
4 0.348 0.602 0.556- 18 1.05 7 1.68 8 2.03
5 0.332 0.230 0.572- 9 1.49 10 1.51 1 1.64 3 1.65
6 0.590 0.329 0.442- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.287 0.519 0.689- 13 1.48 14 1.48 3 1.63 4 1.68
8 0.504 0.641 0.431- 16 1.47 17 1.48 15 1.64 2 1.68 4 2.03
9 0.330 0.114 0.665- 5 1.49
10 0.212 0.233 0.480- 5 1.51
11 0.655 0.269 0.322- 6 1.49
12 0.689 0.340 0.554- 6 1.50
13 0.140 0.535 0.688- 7 1.48
14 0.344 0.569 0.816- 7 1.48
15 0.393 0.761 0.422- 8 1.64
16 0.531 0.682 0.293- 8 1.47
17 0.598 0.694 0.533- 8 1.48
18 0.329 0.693 0.507- 4 1.05
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)
0.469036260 0.222383390 0.481748410
0.525953220 0.475591940 0.411253140
0.332328160 0.363689370 0.668491880
0.348335340 0.602164870 0.556460700
0.332209160 0.230147540 0.571536050
0.590441670 0.329054840 0.442102280
0.286805490 0.518928550 0.688847080
0.503777180 0.640826010 0.431225480
0.330062530 0.113983440 0.665223420
0.212316710 0.232748710 0.480021710
0.654558090 0.268507740 0.322305930
0.689482110 0.339675930 0.553815410
0.139880180 0.535493920 0.687516720
0.344322140 0.569035420 0.815684890
0.393425780 0.761268100 0.422102030
0.530693510 0.681594830 0.292719290
0.597621840 0.694062140 0.532691050
0.328836750 0.693361220 0.507312490
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)
0.46903626 0.22238339 0.48174841
0.52595322 0.47559194 0.41125314
0.33232816 0.36368937 0.66849188
0.34833534 0.60216487 0.55646070
0.33220916 0.23014754 0.57153605
0.59044167 0.32905484 0.44210228
0.28680549 0.51892855 0.68884708
0.50377718 0.64082601 0.43122548
0.33006253 0.11398344 0.66522342
0.21231671 0.23274871 0.48002171
0.65455809 0.26850774 0.32230593
0.68948211 0.33967593 0.55381541
0.13988018 0.53549392 0.68751672
0.34432214 0.56903542 0.81568489
0.39342578 0.76126810 0.42210203
0.53069351 0.68159483 0.29271929
0.59762184 0.69406214 0.53269105
0.32883675 0.69336122 0.50731249
position of ions in cartesian coordinates (Angst):
4.69036260 2.22383390 4.81748410
5.25953220 4.75591940 4.11253140
3.32328160 3.63689370 6.68491880
3.48335340 6.02164870 5.56460700
3.32209160 2.30147540 5.71536050
5.90441670 3.29054840 4.42102280
2.86805490 5.18928550 6.88847080
5.03777180 6.40826010 4.31225480
3.30062530 1.13983440 6.65223420
2.12316710 2.32748710 4.80021710
6.54558090 2.68507740 3.22305930
6.89482110 3.39675930 5.53815410
1.39880180 5.35493920 6.87516720
3.44322140 5.69035420 8.15684890
3.93425780 7.61268100 4.22102030
5.30693510 6.81594830 2.92719290
5.97621840 6.94062140 5.32691050
3.28836750 6.93361220 5.07312490
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3729997E+03 (-0.1430867E+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 = 1136.68301987
-Hartree energ DENC = -2929.52212206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67021390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01137396
eigenvalues EBANDS = -267.56762465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.99967901 eV
energy without entropy = 372.98830506 energy(sigma->0) = 372.99588769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3689100E+03 (-0.3568755E+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 = 1136.68301987
-Hartree energ DENC = -2929.52212206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67021390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00445836
eigenvalues EBANDS = -636.47066991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.08971815 eV
energy without entropy = 4.08525979 energy(sigma->0) = 4.08823203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9782428E+02 (-0.9747411E+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 = 1136.68301987
-Hartree energ DENC = -2929.52212206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67021390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178007
eigenvalues EBANDS = -734.30227639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.73456661 eV
energy without entropy = -93.74634668 energy(sigma->0) = -93.73849330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4727924E+01 (-0.4714048E+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 = 1136.68301987
-Hartree energ DENC = -2929.52212206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67021390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159884
eigenvalues EBANDS = -739.03001898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.46249043 eV
energy without entropy = -98.47408927 energy(sigma->0) = -98.46635671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1014433E+00 (-0.1014040E+00)
number of electron 50.0000017 magnetization
augmentation part 2.6607964 magnetization
Broyden mixing:
rms(total) = 0.21839E+01 rms(broyden)= 0.21830E+01
rms(prec ) = 0.26816E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -2929.52212206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67021390
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159859
eigenvalues EBANDS = -739.13146199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.56393369 eV
energy without entropy = -98.57553228 energy(sigma->0) = -98.56779989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8226426E+01 (-0.2875925E+01)
number of electron 50.0000016 magnetization
augmentation part 2.1096843 magnetization
Broyden mixing:
rms(total) = 0.11238E+01 rms(broyden)= 0.11234E+01
rms(prec ) = 0.12603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3028.48747072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15560876
PAW double counting = 3067.09723461 -3005.42548159
entropy T*S EENTRO = 0.01169880
eigenvalues EBANDS = -637.00726821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33750729 eV
energy without entropy = -90.34920609 energy(sigma->0) = -90.34140689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8444243E+00 (-0.1751621E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0241924 magnetization
Broyden mixing:
rms(total) = 0.46604E+00 rms(broyden)= 0.46597E+00
rms(prec ) = 0.57309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1284 1.4222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3054.10301396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20092514
PAW double counting = 4621.32686975 -4559.75893407
entropy T*S EENTRO = 0.01162431
eigenvalues EBANDS = -612.48872517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.49308294 eV
energy without entropy = -89.50470725 energy(sigma->0) = -89.49695771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3782403E+00 (-0.6026250E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0461887 magnetization
Broyden mixing:
rms(total) = 0.15624E+00 rms(broyden)= 0.15622E+00
rms(prec ) = 0.21949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
2.1657 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3069.20587012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41972629
PAW double counting = 5305.00303840 -5243.43184757
entropy T*S EENTRO = 0.01161579
eigenvalues EBANDS = -598.22967646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.11484260 eV
energy without entropy = -89.12645839 energy(sigma->0) = -89.11871453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8520138E-01 (-0.1256058E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0481696 magnetization
Broyden mixing:
rms(total) = 0.43290E-01 rms(broyden)= 0.43268E-01
rms(prec ) = 0.90119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.3480 1.1086 1.1086 1.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3084.82173932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37574968
PAW double counting = 5579.64501419 -5518.12353659
entropy T*S EENTRO = 0.01161755
eigenvalues EBANDS = -583.43491781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02964122 eV
energy without entropy = -89.04125877 energy(sigma->0) = -89.03351374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1093361E-01 (-0.4035050E-02)
number of electron 50.0000016 magnetization
augmentation part 2.0376131 magnetization
Broyden mixing:
rms(total) = 0.31194E-01 rms(broyden)= 0.31181E-01
rms(prec ) = 0.58328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
2.3862 2.3862 0.9215 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3093.43970940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72704545
PAW double counting = 5618.84327597 -5557.33512549
entropy T*S EENTRO = 0.01161860
eigenvalues EBANDS = -575.14398381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01870762 eV
energy without entropy = -89.03032621 energy(sigma->0) = -89.02258048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2295130E-02 (-0.9040864E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0422036 magnetization
Broyden mixing:
rms(total) = 0.12318E-01 rms(broyden)= 0.12313E-01
rms(prec ) = 0.32047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
2.6986 2.1820 0.9754 1.1848 1.1507 1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3095.94245993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70781745
PAW double counting = 5553.83907584 -5492.29121311
entropy T*S EENTRO = 0.01161852
eigenvalues EBANDS = -572.66401259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02100275 eV
energy without entropy = -89.03262127 energy(sigma->0) = -89.02487559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.2408224E-02 (-0.2499982E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0420628 magnetization
Broyden mixing:
rms(total) = 0.98686E-02 rms(broyden)= 0.98673E-02
rms(prec ) = 0.22007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6280
2.9664 2.6131 1.4279 0.9472 1.2070 1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3098.50043145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78835551
PAW double counting = 5559.71624443 -5498.16389781
entropy T*S EENTRO = 0.01161852
eigenvalues EBANDS = -570.19347124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02341097 eV
energy without entropy = -89.03502949 energy(sigma->0) = -89.02728381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.5089197E-02 (-0.1391281E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0428129 magnetization
Broyden mixing:
rms(total) = 0.69435E-02 rms(broyden)= 0.69422E-02
rms(prec ) = 0.12633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7322
3.7587 2.3737 2.3737 0.9296 1.1090 1.1090 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3100.02253002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78373522
PAW double counting = 5544.65025681 -5483.08789638
entropy T*S EENTRO = 0.01161821
eigenvalues EBANDS = -568.68185507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02850017 eV
energy without entropy = -89.04011837 energy(sigma->0) = -89.03237290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2972961E-02 (-0.9054088E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0410626 magnetization
Broyden mixing:
rms(total) = 0.33924E-02 rms(broyden)= 0.33898E-02
rms(prec ) = 0.69185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8294
4.9192 2.5863 2.2815 0.9059 1.1325 1.1666 1.1666 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.20109721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81910358
PAW double counting = 5557.31057600 -5495.75230928
entropy T*S EENTRO = 0.01161845
eigenvalues EBANDS = -567.53753575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03147313 eV
energy without entropy = -89.04309158 energy(sigma->0) = -89.03534595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2709513E-02 (-0.4140217E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0410325 magnetization
Broyden mixing:
rms(total) = 0.24079E-02 rms(broyden)= 0.24065E-02
rms(prec ) = 0.41666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8704
5.7005 2.6852 2.2686 1.6963 0.9268 0.9703 1.1130 1.1130 1.1153 1.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.35808523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80793531
PAW double counting = 5554.38453870 -5492.82619124
entropy T*S EENTRO = 0.01161863
eigenvalues EBANDS = -567.37216988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03418264 eV
energy without entropy = -89.04580127 energy(sigma->0) = -89.03805552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1212433E-02 (-0.9026115E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0413121 magnetization
Broyden mixing:
rms(total) = 0.12190E-02 rms(broyden)= 0.12188E-02
rms(prec ) = 0.23619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
6.3148 3.0057 2.4139 2.1119 1.1785 1.1785 1.3275 1.1448 1.1448 0.9282
0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.35742895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80269343
PAW double counting = 5555.01425430 -5493.45542213
entropy T*S EENTRO = 0.01161853
eigenvalues EBANDS = -567.36928133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03539507 eV
energy without entropy = -89.04701361 energy(sigma->0) = -89.03926792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.9154969E-03 (-0.1520202E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0415827 magnetization
Broyden mixing:
rms(total) = 0.15135E-02 rms(broyden)= 0.15125E-02
rms(prec ) = 0.20795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9505
6.6279 3.1846 2.5904 1.8132 1.8132 1.1108 1.1108 1.1427 1.1427 0.9774
0.9774 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.33550547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79897800
PAW double counting = 5555.20981221 -5493.65067629
entropy T*S EENTRO = 0.01161844
eigenvalues EBANDS = -567.38870853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03631057 eV
energy without entropy = -89.04792902 energy(sigma->0) = -89.04018339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2080055E-03 (-0.5273919E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0414050 magnetization
Broyden mixing:
rms(total) = 0.91973E-03 rms(broyden)= 0.91895E-03
rms(prec ) = 0.12529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9247
7.0667 3.5791 2.5387 2.1749 1.3952 1.1062 1.1062 1.1183 1.1183 0.9156
0.9392 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.34978149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80020468
PAW double counting = 5555.20136808 -5493.64264541
entropy T*S EENTRO = 0.01161854
eigenvalues EBANDS = -567.37545404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03651858 eV
energy without entropy = -89.04813712 energy(sigma->0) = -89.04039142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6005030E-04 (-0.1401551E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0414554 magnetization
Broyden mixing:
rms(total) = 0.65659E-03 rms(broyden)= 0.65639E-03
rms(prec ) = 0.90024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9568
7.3241 3.9173 2.5487 2.2880 1.7201 1.2230 1.2230 1.1626 1.1626 0.9133
1.0069 1.0069 0.9495 0.9495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.33232323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79885266
PAW double counting = 5554.85096010 -5493.29209661
entropy T*S EENTRO = 0.01161854
eigenvalues EBANDS = -567.39176116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03657863 eV
energy without entropy = -89.04819716 energy(sigma->0) = -89.04045147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.1018079E-03 (-0.2504497E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0413775 magnetization
Broyden mixing:
rms(total) = 0.52844E-03 rms(broyden)= 0.52783E-03
rms(prec ) = 0.69770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.4548 4.2505 2.6976 2.6976 1.9361 1.1494 1.1494 1.2447 1.1484 1.1484
0.9201 0.9201 0.9316 0.9246 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.33216423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79923068
PAW double counting = 5554.94960579 -5493.39093821
entropy T*S EENTRO = 0.01161853
eigenvalues EBANDS = -567.39220406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03668044 eV
energy without entropy = -89.04829896 energy(sigma->0) = -89.04055328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3111207E-04 (-0.4276865E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0413536 magnetization
Broyden mixing:
rms(total) = 0.31643E-03 rms(broyden)= 0.31637E-03
rms(prec ) = 0.40362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
7.7382 4.5551 2.7411 2.6090 1.9466 1.5099 1.2149 1.2149 0.9612 0.9612
1.1479 1.1479 0.9619 0.9619 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.32657763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79908718
PAW double counting = 5554.81652170 -5493.25780128
entropy T*S EENTRO = 0.01161852
eigenvalues EBANDS = -567.39773110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03671155 eV
energy without entropy = -89.04833007 energy(sigma->0) = -89.04058439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1020781E-04 (-0.5827124E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0413828 magnetization
Broyden mixing:
rms(total) = 0.26156E-03 rms(broyden)= 0.26129E-03
rms(prec ) = 0.33452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
7.8309 4.6930 2.7162 2.4941 2.1032 1.5123 0.9273 0.9273 1.0856 1.0856
1.1327 1.1327 1.1262 1.1262 0.9648 0.9201 0.8116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.32566564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79898188
PAW double counting = 5554.81666895 -5493.25786672
entropy T*S EENTRO = 0.01161851
eigenvalues EBANDS = -567.39862980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03672176 eV
energy without entropy = -89.04834027 energy(sigma->0) = -89.04059459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2673261E-05 (-0.8280905E-07)
number of electron 50.0000016 magnetization
augmentation part 2.0413828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.68301987
-Hartree energ DENC = -3101.32765762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79907919
PAW double counting = 5554.78741350 -5493.22862263
entropy T*S EENTRO = 0.01161852
eigenvalues EBANDS = -567.39672645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03672443 eV
energy without entropy = -89.04834295 energy(sigma->0) = -89.04059727
--------------------------------------------------------------------------------------------------------
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 -79.5311 2 -79.3230 3 -79.9312 4 -80.4833 5 -93.1659
6 -92.9519 7 -93.5265 8 -93.0189 9 -39.6074 10 -39.6487
11 -39.4708 12 -39.4834 13 -40.0995 14 -40.0587 15 -39.1443
16 -38.9999 17 -39.6239 18 -43.3698
E-fermi : -5.0919 XC(G=0): -2.5871 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7989 2.00000
2 -24.0779 2.00000
3 -23.6530 2.00000
4 -23.1194 2.00000
5 -14.7483 2.00000
6 -13.3920 2.00000
7 -13.1705 2.00000
8 -11.5896 2.00000
9 -10.6129 2.00000
10 -10.2269 2.00000
11 -9.5526 2.00000
12 -9.3063 2.00000
13 -9.2345 2.00000
14 -8.9119 2.00000
15 -8.3901 2.00000
16 -8.2798 2.00000
17 -8.1490 2.00000
18 -7.4666 2.00000
19 -7.3209 2.00000
20 -7.0111 2.00000
21 -6.8771 2.00000
22 -6.4600 2.00000
23 -6.2401 2.00000
24 -5.8403 2.00000
25 -5.2555 1.98924
26 -0.0655 -0.00000
27 0.0814 -0.00000
28 0.2616 0.00000
29 0.6629 0.00000
30 0.9032 0.00000
31 1.0465 0.00000
32 1.3181 0.00000
33 1.5651 0.00000
34 1.6190 0.00000
35 1.6562 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7994 2.00000
2 -24.0783 2.00000
3 -23.6535 2.00000
4 -23.1198 2.00000
5 -14.7486 2.00000
6 -13.3925 2.00000
7 -13.1707 2.00000
8 -11.5902 2.00000
9 -10.6119 2.00000
10 -10.2278 2.00000
11 -9.5531 2.00000
12 -9.3066 2.00000
13 -9.2357 2.00000
14 -8.9114 2.00000
15 -8.3904 2.00000
16 -8.2804 2.00000
17 -8.1502 2.00000
18 -7.4673 2.00000
19 -7.3220 2.00000
20 -7.0125 2.00000
21 -6.8787 2.00000
22 -6.4614 2.00000
23 -6.2390 2.00000
24 -5.8430 2.00000
25 -5.2566 1.99167
26 -0.0065 -0.00000
27 0.2334 0.00000
28 0.2869 0.00000
29 0.6010 0.00000
30 0.7323 0.00000
31 1.0112 0.00000
32 1.1551 0.00000
33 1.4902 0.00000
34 1.5307 0.00000
35 1.7106 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7994 2.00000
2 -24.0784 2.00000
3 -23.6534 2.00000
4 -23.1199 2.00000
5 -14.7479 2.00000
6 -13.3939 2.00000
7 -13.1711 2.00000
8 -11.5886 2.00000
9 -10.6091 2.00000
10 -10.2270 2.00000
11 -9.5543 2.00000
12 -9.3198 2.00000
13 -9.2334 2.00000
14 -8.9104 2.00000
15 -8.3905 2.00000
16 -8.2814 2.00000
17 -8.1465 2.00000
18 -7.4664 2.00000
19 -7.3179 2.00000
20 -7.0100 2.00000
21 -6.8708 2.00000
22 -6.4596 2.00000
23 -6.2388 2.00000
24 -5.8484 2.00000
25 -5.2652 2.01036
26 -0.0413 -0.00000
27 0.1208 -0.00000
28 0.3060 0.00000
29 0.6721 0.00000
30 0.8911 0.00000
31 1.0692 0.00000
32 1.2359 0.00000
33 1.4204 0.00000
34 1.5637 0.00000
35 1.6381 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7994 2.00000
2 -24.0784 2.00000
3 -23.6534 2.00000
4 -23.1198 2.00000
5 -14.7486 2.00000
6 -13.3924 2.00000
7 -13.1707 2.00000
8 -11.5901 2.00000
9 -10.6127 2.00000
10 -10.2274 2.00000
11 -9.5531 2.00000
12 -9.3068 2.00000
13 -9.2360 2.00000
14 -8.9123 2.00000
15 -8.3894 2.00000
16 -8.2808 2.00000
17 -8.1497 2.00000
18 -7.4674 2.00000
19 -7.3223 2.00000
20 -7.0102 2.00000
21 -6.8781 2.00000
22 -6.4623 2.00000
23 -6.2408 2.00000
24 -5.8411 2.00000
25 -5.2557 1.98954
26 -0.0288 -0.00000
27 0.1561 -0.00000
28 0.2808 0.00000
29 0.5853 0.00000
30 0.8051 0.00000
31 1.0783 0.00000
32 1.2784 0.00000
33 1.4354 0.00000
34 1.5832 0.00000
35 1.6954 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.7993 2.00000
2 -24.0784 2.00000
3 -23.6533 2.00000
4 -23.1199 2.00000
5 -14.7479 2.00000
6 -13.3941 2.00000
7 -13.1711 2.00000
8 -11.5887 2.00000
9 -10.6079 2.00000
10 -10.2274 2.00000
11 -9.5543 2.00000
12 -9.3197 2.00000
13 -9.2341 2.00000
14 -8.9092 2.00000
15 -8.3904 2.00000
16 -8.2815 2.00000
17 -8.1473 2.00000
18 -7.4660 2.00000
19 -7.3178 2.00000
20 -7.0106 2.00000
21 -6.8715 2.00000
22 -6.4601 2.00000
23 -6.2370 2.00000
24 -5.8506 2.00000
25 -5.2653 2.01054
26 0.0367 -0.00000
27 0.1980 -0.00000
28 0.3720 0.00000
29 0.6358 0.00000
30 0.7958 0.00000
31 1.0349 0.00000
32 1.1970 0.00000
33 1.3755 0.00000
34 1.4307 0.00000
35 1.5245 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.7993 2.00000
2 -24.0784 2.00000
3 -23.6534 2.00000
4 -23.1198 2.00000
5 -14.7480 2.00000
6 -13.3939 2.00000
7 -13.1710 2.00000
8 -11.5887 2.00000
9 -10.6087 2.00000
10 -10.2269 2.00000
11 -9.5543 2.00000
12 -9.3198 2.00000
13 -9.2345 2.00000
14 -8.9103 2.00000
15 -8.3894 2.00000
16 -8.2818 2.00000
17 -8.1466 2.00000
18 -7.4664 2.00000
19 -7.3182 2.00000
20 -7.0083 2.00000
21 -6.8710 2.00000
22 -6.4612 2.00000
23 -6.2388 2.00000
24 -5.8484 2.00000
25 -5.2646 2.00912
26 -0.0310 -0.00000
27 0.1110 -0.00000
28 0.4266 0.00000
29 0.6918 0.00000
30 0.9153 0.00000
31 1.0521 0.00000
32 1.1924 0.00000
33 1.3266 0.00000
34 1.4459 0.00000
35 1.6127 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7994 2.00000
2 -24.0783 2.00000
3 -23.6534 2.00000
4 -23.1198 2.00000
5 -14.7486 2.00000
6 -13.3925 2.00000
7 -13.1707 2.00000
8 -11.5904 2.00000
9 -10.6115 2.00000
10 -10.2277 2.00000
11 -9.5532 2.00000
12 -9.3067 2.00000
13 -9.2368 2.00000
14 -8.9112 2.00000
15 -8.3892 2.00000
16 -8.2809 2.00000
17 -8.1503 2.00000
18 -7.4672 2.00000
19 -7.3224 2.00000
20 -7.0110 2.00000
21 -6.8787 2.00000
22 -6.4629 2.00000
23 -6.2389 2.00000
24 -5.8430 2.00000
25 -5.2561 1.99049
26 -0.0410 -0.00000
27 0.2934 0.00000
28 0.3786 0.00000
29 0.6317 0.00000
30 0.7742 0.00000
31 0.9331 0.00000
32 1.2298 0.00000
33 1.3537 0.00000
34 1.5450 0.00000
35 1.6330 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.7990 2.00000
2 -24.0780 2.00000
3 -23.6531 2.00000
4 -23.1194 2.00000
5 -14.7477 2.00000
6 -13.3938 2.00000
7 -13.1708 2.00000
8 -11.5884 2.00000
9 -10.6073 2.00000
10 -10.2270 2.00000
11 -9.5540 2.00000
12 -9.3194 2.00000
13 -9.2349 2.00000
14 -8.9087 2.00000
15 -8.3889 2.00000
16 -8.2814 2.00000
17 -8.1469 2.00000
18 -7.4655 2.00000
19 -7.3177 2.00000
20 -7.0088 2.00000
21 -6.8710 2.00000
22 -6.4611 2.00000
23 -6.2364 2.00000
24 -5.8499 2.00000
25 -5.2645 2.00903
26 -0.0118 -0.00000
27 0.2197 -0.00000
28 0.4712 0.00000
29 0.6580 0.00000
30 0.9059 0.00000
31 1.1340 0.00000
32 1.1992 0.00000
33 1.2785 0.00000
34 1.4026 0.00000
35 1.6212 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
13.651 -16.725 -0.051 -0.026 0.011 0.064 0.033 -0.014
-16.725 20.520 0.065 0.034 -0.015 -0.082 -0.042 0.018
-0.051 0.065 -10.230 0.010 -0.038 12.633 -0.013 0.051
-0.026 0.034 0.010 -10.222 0.058 -0.013 12.623 -0.078
0.011 -0.015 -0.038 0.058 -10.306 0.051 -0.078 12.735
0.064 -0.082 12.633 -0.013 0.051 -15.520 0.017 -0.069
0.033 -0.042 -0.013 12.623 -0.078 0.017 -15.506 0.104
-0.014 0.018 0.051 -0.078 12.735 -0.069 0.104 -15.656
total augmentation occupancy for first ion, spin component: 1
2.991 0.562 0.177 0.089 -0.042 0.072 0.036 -0.017
0.562 0.139 0.168 0.085 -0.037 0.034 0.017 -0.008
0.177 0.168 2.277 -0.026 0.070 0.292 -0.015 0.053
0.089 0.085 -0.026 2.282 -0.114 -0.015 0.284 -0.080
-0.042 -0.037 0.070 -0.114 2.423 0.053 -0.080 0.395
0.072 0.034 0.292 -0.015 0.053 0.042 -0.005 0.015
0.036 0.017 -0.015 0.284 -0.080 -0.005 0.041 -0.022
-0.017 -0.008 0.053 -0.080 0.395 0.015 -0.022 0.072
------------------------ 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 -21.16391 1326.90435 -169.05958 -86.78787 -91.61353 -704.65414
Hartree 736.73799 1718.60257 645.98753 -51.30483 -56.19152 -486.44936
E(xc) -204.29250 -203.36848 -204.47323 -0.02666 -0.34693 -0.67812
Local -1299.59584 -3593.78643 -1069.76350 133.52012 140.73979 1175.08566
n-local 13.56155 14.76921 16.46672 -2.10083 1.67830 1.81485
augment 7.91418 6.29156 7.86910 0.57086 0.18146 0.40686
Kinetic 756.87557 719.28869 763.10831 6.85657 5.28836 12.94113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4299003 -3.7654771 -2.3316023 0.7273552 -0.2640598 -1.5331315
in kB -3.8931313 -6.0329621 -3.7356403 1.1653520 -0.4230706 -2.4563486
external PRESSURE = -4.5539112 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
-----------------------------------------------------------------------------------------------
-.468E+02 0.206E+03 0.736E+02 0.515E+02 -.227E+03 -.844E+02 -.451E+01 0.212E+02 0.108E+02 0.468E-04 -.263E-03 -.173E-03
-.827E+02 -.342E+02 0.149E+03 0.747E+02 0.346E+02 -.160E+03 0.790E+01 -.188E+00 0.111E+02 -.952E-04 0.247E-03 -.269E-03
0.540E+02 0.707E+02 -.182E+03 -.445E+02 -.772E+02 0.197E+03 -.959E+01 0.661E+01 -.147E+02 -.235E-03 0.208E-03 -.268E-03
0.845E+02 -.124E+03 -.187E+02 -.762E+02 0.114E+03 0.128E+02 -.847E+01 0.972E+01 0.599E+01 0.277E-03 -.988E-04 -.172E-03
0.122E+03 0.142E+03 -.133E+02 -.123E+03 -.145E+03 0.132E+02 0.148E+01 0.238E+01 0.107E+00 -.431E-03 -.335E-03 -.733E-04
-.177E+03 0.638E+02 0.431E+02 0.180E+03 -.643E+02 -.433E+02 -.357E+01 0.236E+00 0.234E+00 0.236E-03 0.562E-03 -.326E-03
0.108E+03 -.773E+02 -.147E+03 -.111E+03 0.775E+02 0.151E+03 0.257E+01 -.340E+00 -.335E+01 0.741E-04 0.641E-03 -.403E-03
-.599E+02 -.145E+03 0.586E+02 0.690E+02 0.152E+03 -.636E+02 -.914E+01 -.615E+01 0.458E+01 -.163E-03 -.298E-03 -.151E-04
0.105E+02 0.417E+02 -.301E+02 -.105E+02 -.441E+02 0.319E+02 0.215E-01 0.244E+01 -.200E+01 -.424E-04 -.845E-04 -.177E-04
0.460E+02 0.157E+02 0.261E+02 -.482E+02 -.157E+02 -.278E+02 0.242E+01 -.316E-01 0.187E+01 -.568E-04 -.286E-04 -.244E-04
-.328E+02 0.218E+02 0.395E+02 0.342E+02 -.230E+02 -.421E+02 -.136E+01 0.133E+01 0.255E+01 0.754E-04 -.472E-04 -.764E-04
-.468E+02 0.525E+01 -.276E+02 0.487E+02 -.504E+01 0.299E+02 -.206E+01 -.215E+00 -.230E+01 0.718E-04 0.976E-05 -.500E-05
0.515E+02 -.113E+02 -.140E+02 -.549E+02 0.116E+02 0.139E+02 0.323E+01 -.354E+00 0.144E-01 -.314E-04 0.127E-04 0.183E-06
-.607E+01 -.207E+02 -.494E+02 0.744E+01 0.218E+02 0.522E+02 -.125E+01 -.109E+01 -.281E+01 0.123E-04 0.657E-04 0.234E-04
0.120E+02 -.442E+02 0.233E+02 -.129E+02 0.461E+02 -.240E+02 0.842E+00 -.198E+01 0.773E+00 0.426E-04 0.189E-04 -.386E-05
-.132E+02 -.255E+02 0.451E+02 0.142E+02 0.264E+02 -.487E+02 -.476E+00 -.940E+00 0.299E+01 0.378E-04 0.445E-04 -.211E-04
-.391E+02 -.301E+02 -.216E+02 0.412E+02 0.313E+02 0.238E+02 -.201E+01 -.118E+01 -.216E+01 -.365E-04 0.269E-04 -.304E-04
0.383E+02 -.814E+02 0.295E+02 -.399E+02 0.857E+02 -.312E+02 0.130E+01 -.455E+01 0.231E+01 0.900E-04 -.331E-03 0.196E-03
-----------------------------------------------------------------------------------------------
0.227E+02 -.269E+02 -.160E+02 -.355E-13 0.114E-12 -.391E-13 -.227E+02 0.269E+02 0.160E+02 -.127E-03 0.349E-03 -.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69036 2.22383 4.81748 0.176250 0.256642 0.070726
5.25953 4.75592 4.11253 -0.021019 0.210049 0.088760
3.32328 3.63689 6.68492 -0.086431 0.080982 0.095898
3.48335 6.02165 5.56461 -0.207326 0.113859 0.063178
3.32209 2.30148 5.71536 -0.205350 -0.305107 0.026688
5.90442 3.29055 4.42102 -0.167230 -0.206138 0.021238
2.86805 5.18929 6.88847 0.074028 -0.076549 -0.182953
5.03777 6.40826 4.31225 -0.039676 0.097710 -0.322414
3.30063 1.13983 6.65223 -0.043003 0.020277 -0.153125
2.12317 2.32749 4.80022 0.234927 0.021236 0.200841
6.54558 2.68508 3.22306 -0.008189 0.153070 -0.048743
6.89482 3.39676 5.53815 -0.103347 -0.000826 -0.006814
1.39880 5.35494 6.87517 -0.169839 0.007514 -0.043607
3.44322 5.69035 8.15685 0.116947 0.037650 0.015455
3.93426 7.61268 4.22102 0.006847 -0.157148 0.151415
5.30694 6.81595 2.92719 0.576328 -0.055857 -0.528926
5.97622 6.94062 5.32691 0.087911 0.021308 0.007473
3.28837 6.93361 5.07312 -0.221828 -0.218670 0.544909
-----------------------------------------------------------------------------------
total drift: -0.005152 -0.011907 -0.005337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0367244283 eV
energy without entropy= -89.0483429470 energy(sigma->0) = -89.04059727
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.960 0.006 4.206
2 1.234 2.972 0.004 4.210
3 1.235 2.977 0.005 4.218
4 1.246 2.951 0.007 4.204
5 0.672 0.951 0.303 1.926
6 0.670 0.951 0.304 1.924
7 0.676 0.957 0.292 1.925
8 0.661 0.903 0.238 1.801
9 0.152 0.001 0.000 0.152
10 0.150 0.001 0.000 0.150
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.149 0.001 0.000 0.150
16 0.155 0.001 0.000 0.156
17 0.152 0.001 0.000 0.152
18 0.125 0.005 0.000 0.131
--------------------------------------------------
tot 9.13 15.63 1.16 25.92
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.826
User time (sec): 159.914
System time (sec): 0.912
Elapsed time (sec): 160.986
Maximum memory used (kb): 898356.
Average memory used (kb): N/A
Minor page faults: 179340
Major page faults: 0
Voluntary context switches: 4641