iterations/neb0_image07_iter37_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 22:11:32
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 0.470 0.223 0.483- 6 1.63 5 1.64
2 0.546 0.463 0.400- 8 1.63 6 1.64
3 0.333 0.358 0.669- 5 1.62 7 1.64
4 0.365 0.590 0.548- 7 1.66 8 1.66
5 0.333 0.228 0.573- 9 1.48 10 1.48 3 1.62 1 1.64
6 0.599 0.314 0.441- 11 1.47 12 1.48 1 1.63 2 1.64
7 0.296 0.518 0.679- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.500 0.610 0.453- 17 1.49 16 1.52 2 1.63 4 1.66
9 0.330 0.110 0.661- 5 1.48
10 0.216 0.233 0.481- 5 1.48
11 0.664 0.246 0.328- 6 1.47
12 0.694 0.329 0.553- 6 1.48
13 0.148 0.529 0.688- 7 1.48
14 0.345 0.565 0.810- 7 1.48
15 0.342 0.807 0.417- 18 0.75
16 0.498 0.682 0.319- 8 1.52
17 0.599 0.681 0.540- 8 1.49
18 0.330 0.786 0.488- 15 0.75
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)
0.469852430 0.223310940 0.483038520
0.546499340 0.463343700 0.399582950
0.333059500 0.358300110 0.668804640
0.365273550 0.590182420 0.547688620
0.332773230 0.228301880 0.572728020
0.598817240 0.313633580 0.441243840
0.295651730 0.517748470 0.679237060
0.500380330 0.610350700 0.453110150
0.330023080 0.109935850 0.660749250
0.216326390 0.232922620 0.480946580
0.663924270 0.245899190 0.327875380
0.693553040 0.328567820 0.553486350
0.148448640 0.528898550 0.687710450
0.345195320 0.565004080 0.810012390
0.342233440 0.807275610 0.417257260
0.498464130 0.681805830 0.319478360
0.599282000 0.680918600 0.540042270
0.330328510 0.786118040 0.488065910
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)
0.46985243 0.22331094 0.48303852
0.54649934 0.46334370 0.39958295
0.33305950 0.35830011 0.66880464
0.36527355 0.59018242 0.54768862
0.33277323 0.22830188 0.57272802
0.59881724 0.31363358 0.44124384
0.29565173 0.51774847 0.67923706
0.50038033 0.61035070 0.45311015
0.33002308 0.10993585 0.66074925
0.21632639 0.23292262 0.48094658
0.66392427 0.24589919 0.32787538
0.69355304 0.32856782 0.55348635
0.14844864 0.52889855 0.68771045
0.34519532 0.56500408 0.81001239
0.34223344 0.80727561 0.41725726
0.49846413 0.68180583 0.31947836
0.59928200 0.68091860 0.54004227
0.33032851 0.78611804 0.48806591
position of ions in cartesian coordinates (Angst):
4.69852430 2.23310940 4.83038520
5.46499340 4.63343700 3.99582950
3.33059500 3.58300110 6.68804640
3.65273550 5.90182420 5.47688620
3.32773230 2.28301880 5.72728020
5.98817240 3.13633580 4.41243840
2.95651730 5.17748470 6.79237060
5.00380330 6.10350700 4.53110150
3.30023080 1.09935850 6.60749250
2.16326390 2.32922620 4.80946580
6.63924270 2.45899190 3.27875380
6.93553040 3.28567820 5.53486350
1.48448640 5.28898550 6.87710450
3.45195320 5.65004080 8.10012390
3.42233440 8.07275610 4.17257260
4.98464130 6.81805830 3.19478360
5.99282000 6.80918600 5.40042270
3.30328510 7.86118040 4.88065910
--------------------------------------------------------------------------------------------------------
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 1343
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 : 632
total energy-change (2. order) : 0.3761145E+03 (-0.1432636E+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 = 1144.28992486
-Hartree energ DENC = -2931.79436492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52120713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00476017
eigenvalues EBANDS = -269.62235134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.11447355 eV
energy without entropy = 376.11923372 energy(sigma->0) = 376.11606028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3722488E+03 (-0.3591451E+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 = 1144.28992486
-Hartree energ DENC = -2931.79436492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52120713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00517621
eigenvalues EBANDS = -641.88112747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86563381 eV
energy without entropy = 3.86045760 energy(sigma->0) = 3.86390841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1001163E+03 (-0.9978002E+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 = 1144.28992486
-Hartree energ DENC = -2931.79436492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52120713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438992
eigenvalues EBANDS = -742.00664825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.25067327 eV
energy without entropy = -96.26506319 energy(sigma->0) = -96.25546991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4508115E+01 (-0.4496262E+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 = 1144.28992486
-Hartree energ DENC = -2931.79436492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52120713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01609512
eigenvalues EBANDS = -746.51646841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.75878822 eV
energy without entropy = -100.77488335 energy(sigma->0) = -100.76415326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8860331E-01 (-0.8857530E-01)
number of electron 50.0000038 magnetization
augmentation part 2.7067974 magnetization
Broyden mixing:
rms(total) = 0.22931E+01 rms(broyden)= 0.22922E+01
rms(prec ) = 0.27951E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -2931.79436492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52120713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01585033
eigenvalues EBANDS = -746.60482693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.84739153 eV
energy without entropy = -100.86324187 energy(sigma->0) = -100.85267498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8733647E+01 (-0.3051069E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1429780 magnetization
Broyden mixing:
rms(total) = 0.12009E+01 rms(broyden)= 0.12006E+01
rms(prec ) = 0.13344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
1.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3034.28431732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.31586853
PAW double counting = 3184.93900074 -3123.34644441
entropy T*S EENTRO = 0.02023101
eigenvalues EBANDS = -640.68315959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.11374497 eV
energy without entropy = -92.13397598 energy(sigma->0) = -92.12048864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8994709E+00 (-0.1708337E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0523517 magnetization
Broyden mixing:
rms(total) = 0.48186E+00 rms(broyden)= 0.48179E+00
rms(prec ) = 0.58662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1114 1.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3062.08924166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53770665
PAW double counting = 4960.61254149 -4899.16682996
entropy T*S EENTRO = 0.01819697
eigenvalues EBANDS = -614.05172361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21427405 eV
energy without entropy = -91.23247102 energy(sigma->0) = -91.22033971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3830382E+00 (-0.5571582E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0714416 magnetization
Broyden mixing:
rms(total) = 0.16545E+00 rms(broyden)= 0.16544E+00
rms(prec ) = 0.22575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.1798 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3078.05009042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82447867
PAW double counting = 5740.77901778 -5679.34715226
entropy T*S EENTRO = 0.01594316
eigenvalues EBANDS = -598.97850882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83123582 eV
energy without entropy = -90.84717898 energy(sigma->0) = -90.83655021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8592834E-01 (-0.1339623E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0741866 magnetization
Broyden mixing:
rms(total) = 0.43670E-01 rms(broyden)= 0.43647E-01
rms(prec ) = 0.88235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
2.4059 1.0995 1.0995 1.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3094.02249542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81334909
PAW double counting = 6049.38808788 -5988.01041166
entropy T*S EENTRO = 0.01567631
eigenvalues EBANDS = -583.85458974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74530748 eV
energy without entropy = -90.76098379 energy(sigma->0) = -90.75053292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1006477E-01 (-0.4085909E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0645536 magnetization
Broyden mixing:
rms(total) = 0.29591E-01 rms(broyden)= 0.29579E-01
rms(prec ) = 0.54640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.4770 2.4770 0.9561 1.1692 1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3103.60361564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18845403
PAW double counting = 6071.04853312 -6009.68545718
entropy T*S EENTRO = 0.01615559
eigenvalues EBANDS = -574.62438868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73524271 eV
energy without entropy = -90.75139829 energy(sigma->0) = -90.74062790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.4541547E-02 (-0.1242604E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0714860 magnetization
Broyden mixing:
rms(total) = 0.16130E-01 rms(broyden)= 0.16121E-01
rms(prec ) = 0.31691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
2.4649 2.4649 0.9443 1.1733 1.1761 1.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3105.68416956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12329694
PAW double counting = 5985.97571747 -5924.56547429
entropy T*S EENTRO = 0.01621237
eigenvalues EBANDS = -572.53044325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73978425 eV
energy without entropy = -90.75599663 energy(sigma->0) = -90.74518838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1867812E-02 (-0.1942249E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0704997 magnetization
Broyden mixing:
rms(total) = 0.10906E-01 rms(broyden)= 0.10906E-01
rms(prec ) = 0.22069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
3.2871 2.5250 1.8493 0.9429 1.0892 1.1613 1.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3107.95324264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20599317
PAW double counting = 6004.28161187 -5942.87337141
entropy T*S EENTRO = 0.01612868
eigenvalues EBANDS = -570.34384779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74165207 eV
energy without entropy = -90.75778074 energy(sigma->0) = -90.74702829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4760390E-02 (-0.3390955E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0677086 magnetization
Broyden mixing:
rms(total) = 0.67591E-02 rms(broyden)= 0.67527E-02
rms(prec ) = 0.11613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
3.6590 2.4577 2.1179 0.9382 1.1189 1.1189 1.0066 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3110.44676545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24934058
PAW double counting = 6006.73501445 -5945.32290976
entropy T*S EENTRO = 0.01610038
eigenvalues EBANDS = -567.90226871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74641246 eV
energy without entropy = -90.76251283 energy(sigma->0) = -90.75177925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1545230E-02 (-0.4403792E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0687512 magnetization
Broyden mixing:
rms(total) = 0.41598E-02 rms(broyden)= 0.41591E-02
rms(prec ) = 0.79116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
4.5837 2.5854 2.2890 0.9709 1.0180 1.1752 1.1752 1.1841 1.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3110.68849659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24621135
PAW double counting = 6005.07466327 -5943.66029181
entropy T*S EENTRO = 0.01616814
eigenvalues EBANDS = -567.66128811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74795769 eV
energy without entropy = -90.76412582 energy(sigma->0) = -90.75334707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3400272E-02 (-0.9094611E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0686544 magnetization
Broyden mixing:
rms(total) = 0.37065E-02 rms(broyden)= 0.37029E-02
rms(prec ) = 0.55433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8337
5.5662 2.6835 2.2901 1.5245 0.9684 0.9684 1.1081 1.1081 1.0598 1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3111.11357273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24665638
PAW double counting = 6007.93671966 -5946.52538210
entropy T*S EENTRO = 0.01628506
eigenvalues EBANDS = -567.23714029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75135796 eV
energy without entropy = -90.76764302 energy(sigma->0) = -90.75678631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8448318E-03 (-0.1118872E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0684297 magnetization
Broyden mixing:
rms(total) = 0.25440E-02 rms(broyden)= 0.25438E-02
rms(prec ) = 0.38001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
6.0295 2.6074 2.6074 1.6762 0.9090 1.0610 1.0610 1.0914 1.0914 1.0523
1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3111.19189373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24529784
PAW double counting = 6006.84643050 -5945.43513143
entropy T*S EENTRO = 0.01625965
eigenvalues EBANDS = -567.15824169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75220279 eV
energy without entropy = -90.76846244 energy(sigma->0) = -90.75762267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9133116E-03 (-0.1764902E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0685067 magnetization
Broyden mixing:
rms(total) = 0.11875E-02 rms(broyden)= 0.11849E-02
rms(prec ) = 0.19687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
7.0775 3.2014 2.4955 2.1467 1.0987 1.0987 1.1176 1.1176 1.1279 1.1279
0.9247 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3111.20509976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24377265
PAW double counting = 6007.22216202 -5945.81084980
entropy T*S EENTRO = 0.01621432
eigenvalues EBANDS = -567.14439159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75311610 eV
energy without entropy = -90.76933042 energy(sigma->0) = -90.75852087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.5401641E-03 (-0.6047367E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0687862 magnetization
Broyden mixing:
rms(total) = 0.11087E-02 rms(broyden)= 0.11084E-02
rms(prec ) = 0.14352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9902
7.2558 3.7752 2.5754 2.2905 1.5986 1.0521 1.0521 1.0854 1.0854 1.1178
1.1178 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3111.09272578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23633495
PAW double counting = 6005.21772038 -5943.80569265
entropy T*S EENTRO = 0.01622159
eigenvalues EBANDS = -567.25059081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75365627 eV
energy without entropy = -90.76987786 energy(sigma->0) = -90.75906346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1741791E-03 (-0.1220613E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0687886 magnetization
Broyden mixing:
rms(total) = 0.73965E-03 rms(broyden)= 0.73962E-03
rms(prec ) = 0.94284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0493
7.6020 4.3813 2.6296 2.5023 1.9406 1.1017 1.1017 1.1306 1.1306 1.1023
1.1023 0.9497 1.0079 1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3111.09030307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23634951
PAW double counting = 6005.61201224 -5944.19977131
entropy T*S EENTRO = 0.01622902
eigenvalues EBANDS = -567.25342290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75383044 eV
energy without entropy = -90.77005947 energy(sigma->0) = -90.75924012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.8174953E-04 (-0.2283175E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0685485 magnetization
Broyden mixing:
rms(total) = 0.38193E-03 rms(broyden)= 0.38127E-03
rms(prec ) = 0.48441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
7.6073 4.4226 2.5722 2.5722 1.8245 1.1000 1.1000 1.0952 1.0952 1.1395
1.1395 1.2272 0.9649 0.9649 0.8053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3111.10280011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23792892
PAW double counting = 6006.70746807 -5945.29571562
entropy T*S EENTRO = 0.01624626
eigenvalues EBANDS = -567.24211578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75391219 eV
energy without entropy = -90.77015846 energy(sigma->0) = -90.75932761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1396665E-04 (-0.2968538E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0685939 magnetization
Broyden mixing:
rms(total) = 0.26263E-03 rms(broyden)= 0.26257E-03
rms(prec ) = 0.32629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.8419 4.7339 2.6689 2.6689 1.9729 1.9729 1.1055 1.1055 1.1954 1.1954
1.1358 1.1358 0.9464 0.9464 0.9226 0.8234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3111.09645418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23739600
PAW double counting = 6006.32704394 -5944.91517684
entropy T*S EENTRO = 0.01624080
eigenvalues EBANDS = -567.24805194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75392616 eV
energy without entropy = -90.77016696 energy(sigma->0) = -90.75933976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.1135418E-04 (-0.2342143E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0686502 magnetization
Broyden mixing:
rms(total) = 0.20942E-03 rms(broyden)= 0.20934E-03
rms(prec ) = 0.26339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
7.8916 4.8195 2.7718 2.7718 2.0276 1.7188 1.1224 1.1224 1.0822 1.0822
1.1206 1.1206 0.9297 0.8924 0.8924 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3111.09738651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23738451
PAW double counting = 6006.16939058 -5944.75751302
entropy T*S EENTRO = 0.01623658
eigenvalues EBANDS = -567.24712571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75393751 eV
energy without entropy = -90.77017409 energy(sigma->0) = -90.75934971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.7020917E-06 (-0.3152614E-07)
number of electron 50.0000035 magnetization
augmentation part 2.0686502 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.28992486
-Hartree energ DENC = -3111.09926556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23753492
PAW double counting = 6006.24598319 -5944.83413088
entropy T*S EENTRO = 0.01623742
eigenvalues EBANDS = -567.24537337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75393822 eV
energy without entropy = -90.77017564 energy(sigma->0) = -90.75935069
--------------------------------------------------------------------------------------------------------
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 -79.6270 2 -79.6548 3 -79.7086 4 -79.8102 5 -92.9849
6 -93.0141 7 -93.2537 8 -93.2531 9 -39.5929 10 -39.6161
11 -39.7188 12 -39.6535 13 -39.8342 14 -39.7846 15 -40.4520
16 -39.5289 17 -39.6404 18 -40.5889
E-fermi : -5.7159 XC(G=0): -2.5716 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4030 2.00000
2 -23.8378 2.00000
3 -23.8167 2.00000
4 -23.2319 2.00000
5 -14.3271 2.00000
6 -13.0745 2.00000
7 -13.0432 2.00000
8 -11.0547 2.00000
9 -10.5336 2.00000
10 -9.9873 2.00000
11 -9.6459 2.00000
12 -9.3130 2.00000
13 -9.2769 2.00000
14 -8.9632 2.00000
15 -8.5676 2.00000
16 -8.4592 2.00000
17 -8.0415 2.00000
18 -7.6146 2.00000
19 -7.5373 2.00000
20 -7.1497 2.00000
21 -6.8526 2.00000
22 -6.6515 2.00000
23 -6.2252 2.00188
24 -6.1214 2.01462
25 -5.8778 1.98487
26 0.1502 0.00000
27 0.2852 0.00000
28 0.4412 0.00000
29 0.6654 0.00000
30 0.7251 0.00000
31 1.3222 0.00000
32 1.4190 0.00000
33 1.5069 0.00000
34 1.5451 0.00000
35 1.7541 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4034 2.00000
2 -23.8383 2.00000
3 -23.8172 2.00000
4 -23.2324 2.00000
5 -14.3273 2.00000
6 -13.0749 2.00000
7 -13.0435 2.00000
8 -11.0553 2.00000
9 -10.5328 2.00000
10 -9.9875 2.00000
11 -9.6472 2.00000
12 -9.3134 2.00000
13 -9.2777 2.00000
14 -8.9633 2.00000
15 -8.5681 2.00000
16 -8.4598 2.00000
17 -8.0420 2.00000
18 -7.6155 2.00000
19 -7.5381 2.00000
20 -7.1510 2.00000
21 -6.8541 2.00000
22 -6.6530 2.00000
23 -6.2216 2.00203
24 -6.1217 2.01453
25 -5.8837 1.99872
26 0.2488 0.00000
27 0.3738 0.00000
28 0.4780 0.00000
29 0.6320 0.00000
30 0.6769 0.00000
31 0.9978 0.00000
32 1.4381 0.00000
33 1.4809 0.00000
34 1.6634 0.00000
35 1.7538 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4034 2.00000
2 -23.8383 2.00000
3 -23.8173 2.00000
4 -23.2323 2.00000
5 -14.3264 2.00000
6 -13.0750 2.00000
7 -13.0459 2.00000
8 -11.0520 2.00000
9 -10.5161 2.00000
10 -10.0057 2.00000
11 -9.6597 2.00000
12 -9.3105 2.00000
13 -9.2940 2.00000
14 -8.9643 2.00000
15 -8.5231 2.00000
16 -8.4597 2.00000
17 -8.0611 2.00000
18 -7.6025 2.00000
19 -7.5352 2.00000
20 -7.1524 2.00000
21 -6.8526 2.00000
22 -6.6650 2.00000
23 -6.2241 2.00193
24 -6.1360 2.01140
25 -5.8714 1.96817
26 0.2429 0.00000
27 0.3581 0.00000
28 0.4443 0.00000
29 0.6106 0.00000
30 0.9558 0.00000
31 1.1621 0.00000
32 1.2885 0.00000
33 1.4173 0.00000
34 1.4873 0.00000
35 1.7420 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4034 2.00000
2 -23.8384 2.00000
3 -23.8173 2.00000
4 -23.2323 2.00000
5 -14.3273 2.00000
6 -13.0748 2.00000
7 -13.0434 2.00000
8 -11.0553 2.00000
9 -10.5336 2.00000
10 -9.9878 2.00000
11 -9.6463 2.00000
12 -9.3140 2.00000
13 -9.2774 2.00000
14 -8.9637 2.00000
15 -8.5682 2.00000
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17 -8.0428 2.00000
18 -7.6152 2.00000
19 -7.5381 2.00000
20 -7.1508 2.00000
21 -6.8515 2.00000
22 -6.6527 2.00000
23 -6.2268 2.00181
24 -6.1224 2.01436
25 -5.8798 1.98974
26 0.2339 0.00000
27 0.4234 0.00000
28 0.4351 0.00000
29 0.5664 0.00000
30 0.7637 0.00000
31 0.8828 0.00000
32 1.3604 0.00000
33 1.6197 0.00000
34 1.6760 0.00000
35 1.8188 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4034 2.00000
2 -23.8383 2.00000
3 -23.8173 2.00000
4 -23.2323 2.00000
5 -14.3264 2.00000
6 -13.0751 2.00000
7 -13.0460 2.00000
8 -11.0519 2.00000
9 -10.5151 2.00000
10 -10.0052 2.00000
11 -9.6607 2.00000
12 -9.3104 2.00000
13 -9.2942 2.00000
14 -8.9640 2.00000
15 -8.5230 2.00000
16 -8.4598 2.00000
17 -8.0611 2.00000
18 -7.6026 2.00000
19 -7.5353 2.00000
20 -7.1528 2.00000
21 -6.8534 2.00000
22 -6.6652 2.00000
23 -6.2198 2.00212
24 -6.1355 2.01149
25 -5.8767 1.98226
26 0.3563 0.00000
27 0.3919 0.00000
28 0.5211 0.00000
29 0.6630 0.00000
30 0.8931 0.00000
31 0.9471 0.00000
32 1.2841 0.00000
33 1.4230 0.00000
34 1.4596 0.00000
35 1.5658 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4033 2.00000
2 -23.8384 2.00000
3 -23.8174 2.00000
4 -23.2323 2.00000
5 -14.3264 2.00000
6 -13.0749 2.00000
7 -13.0459 2.00000
8 -11.0520 2.00000
9 -10.5159 2.00000
10 -10.0057 2.00000
11 -9.6596 2.00000
12 -9.3113 2.00000
13 -9.2938 2.00000
14 -8.9644 2.00000
15 -8.5232 2.00000
16 -8.4586 2.00000
17 -8.0618 2.00000
18 -7.6025 2.00000
19 -7.5352 2.00000
20 -7.1524 2.00000
21 -6.8510 2.00000
22 -6.6648 2.00000
23 -6.2249 2.00189
24 -6.1362 2.01137
25 -5.8726 1.97161
26 0.2712 0.00000
27 0.4010 0.00000
28 0.5605 0.00000
29 0.6336 0.00000
30 0.9060 0.00000
31 0.9898 0.00000
32 1.2294 0.00000
33 1.3764 0.00000
34 1.5257 0.00000
35 1.6111 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4034 2.00000
2 -23.8384 2.00000
3 -23.8172 2.00000
4 -23.2324 2.00000
5 -14.3273 2.00000
6 -13.0748 2.00000
7 -13.0435 2.00000
8 -11.0553 2.00000
9 -10.5325 2.00000
10 -9.9875 2.00000
11 -9.6472 2.00000
12 -9.3141 2.00000
13 -9.2776 2.00000
14 -8.9633 2.00000
15 -8.5681 2.00000
16 -8.4586 2.00000
17 -8.0427 2.00000
18 -7.6154 2.00000
19 -7.5383 2.00000
20 -7.1512 2.00000
21 -6.8524 2.00000
22 -6.6530 2.00000
23 -6.2227 2.00199
24 -6.1216 2.01456
25 -5.8849 2.00142
26 0.2093 0.00000
27 0.4433 0.00000
28 0.5571 0.00000
29 0.6280 0.00000
30 0.8271 0.00000
31 0.9676 0.00000
32 1.2487 0.00000
33 1.3922 0.00000
34 1.5704 0.00000
35 1.7114 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4029 2.00000
2 -23.8380 2.00000
3 -23.8169 2.00000
4 -23.2319 2.00000
5 -14.3263 2.00000
6 -13.0748 2.00000
7 -13.0458 2.00000
8 -11.0515 2.00000
9 -10.5146 2.00000
10 -10.0050 2.00000
11 -9.6603 2.00000
12 -9.3109 2.00000
13 -9.2938 2.00000
14 -8.9636 2.00000
15 -8.5228 2.00000
16 -8.4583 2.00000
17 -8.0613 2.00000
18 -7.6020 2.00000
19 -7.5349 2.00000
20 -7.1524 2.00000
21 -6.8514 2.00000
22 -6.6645 2.00000
23 -6.2204 2.00209
24 -6.1350 2.01160
25 -5.8772 1.98355
26 0.2749 0.00000
27 0.4931 0.00000
28 0.5840 0.00000
29 0.6530 0.00000
30 0.9910 0.00000
31 1.0971 0.00000
32 1.2070 0.00000
33 1.3033 0.00000
34 1.4419 0.00000
35 1.6128 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
13.668 -16.747 -0.046 -0.023 0.002 0.057 0.029 -0.003
-16.747 20.548 0.058 0.029 -0.003 -0.073 -0.037 0.003
-0.046 0.058 -10.236 0.011 -0.039 12.641 -0.015 0.052
-0.023 0.029 0.011 -10.238 0.061 -0.015 12.644 -0.081
0.002 -0.003 -0.039 0.061 -10.331 0.052 -0.081 12.769
0.057 -0.073 12.641 -0.015 0.052 -15.530 0.020 -0.070
0.029 -0.037 -0.015 12.644 -0.081 0.020 -15.534 0.109
-0.003 0.003 0.052 -0.081 12.769 -0.070 0.109 -15.702
total augmentation occupancy for first ion, spin component: 1
3.027 0.581 0.164 0.077 -0.007 0.066 0.031 -0.003
0.581 0.143 0.147 0.074 -0.007 0.030 0.015 -0.002
0.164 0.147 2.286 -0.026 0.078 0.286 -0.016 0.053
0.077 0.074 -0.026 2.300 -0.125 -0.016 0.291 -0.083
-0.007 -0.007 0.078 -0.125 2.469 0.053 -0.084 0.414
0.066 0.030 0.286 -0.016 0.053 0.040 -0.005 0.015
0.031 0.015 -0.016 0.291 -0.084 -0.005 0.043 -0.023
-0.003 -0.002 0.053 -0.083 0.414 0.015 -0.023 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 50.13811 1270.25127 -176.10161 -75.16816 -30.74742 -743.41854
Hartree 772.12530 1717.39818 621.57945 -56.40568 -32.59101 -483.85167
E(xc) -205.04214 -204.37066 -205.11028 -0.14313 -0.13189 -0.59036
Local -1402.89759 -3548.71639 -1029.78021 129.89906 62.54151 1205.26559
n-local 14.74214 14.22653 15.74633 0.94248 1.84873 -1.12479
augment 7.67935 7.14672 7.74932 -0.04502 -0.20253 0.82392
Kinetic 754.04547 738.67681 754.87624 -0.37591 -0.32068 24.48794
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6762921 2.1455095 -3.5077122 -1.2963559 0.3967112 1.5921006
in kB -2.6857172 3.4374867 -5.6199770 -2.0769921 0.6356018 2.5508275
external PRESSURE = -1.6227358 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.203E+03 0.702E+02 0.364E+02 -.221E+03 -.795E+02 -.962E+00 0.183E+02 0.939E+01 0.211E-03 -.889E-04 0.118E-03
-.109E+03 -.404E+02 0.176E+03 0.108E+03 0.407E+02 -.195E+03 0.181E+01 -.745E+00 0.197E+02 0.175E-03 0.357E-03 0.303E-03
0.629E+02 0.653E+02 -.192E+03 -.555E+02 -.697E+02 0.210E+03 -.740E+01 0.493E+01 -.172E+02 0.684E-04 0.395E-04 0.596E-03
0.967E+02 -.153E+03 0.154E+01 -.108E+03 0.162E+03 -.851E+01 0.111E+02 -.899E+01 0.719E+01 0.540E-03 -.256E-04 0.348E-03
0.122E+03 0.147E+03 -.107E+02 -.124E+03 -.149E+03 0.113E+02 0.246E+01 0.100E+01 -.817E+00 -.448E-04 0.444E-03 0.544E-03
-.179E+03 0.727E+02 0.413E+02 0.182E+03 -.736E+02 -.405E+02 -.288E+01 0.103E+01 -.745E+00 0.170E-03 -.255E-03 0.876E-04
0.110E+03 -.896E+02 -.139E+03 -.112E+03 0.890E+02 0.143E+03 0.240E+01 0.290E+00 -.430E+01 -.547E-04 -.946E-03 0.670E-03
-.765E+02 -.158E+03 0.547E+02 0.815E+02 0.160E+03 -.561E+02 -.478E+01 -.123E+01 0.112E+01 0.512E-03 0.364E-03 -.194E-03
0.111E+02 0.427E+02 -.296E+02 -.111E+02 -.455E+02 0.316E+02 0.524E-01 0.260E+01 -.196E+01 -.127E-04 0.688E-05 0.127E-04
0.469E+02 0.152E+02 0.270E+02 -.495E+02 -.151E+02 -.291E+02 0.250E+01 -.899E-01 0.198E+01 -.369E-05 -.756E-05 0.432E-04
-.332E+02 0.250E+02 0.379E+02 0.347E+02 -.265E+02 -.406E+02 -.145E+01 0.154E+01 0.251E+01 0.264E-04 -.425E-04 -.243E-04
-.469E+02 0.551E+01 -.291E+02 0.491E+02 -.521E+01 0.318E+02 -.208E+01 -.330E+00 -.243E+01 0.117E-04 -.188E-05 0.190E-04
0.511E+02 -.118E+02 -.153E+02 -.545E+02 0.123E+02 0.151E+02 0.321E+01 -.187E+00 -.298E+00 0.244E-05 -.526E-04 0.833E-04
-.403E+01 -.213E+02 -.500E+02 0.543E+01 0.225E+02 0.529E+02 -.102E+01 -.988E+00 -.293E+01 -.750E-05 -.473E-04 0.120E-04
0.962E+01 -.270E+02 0.323E+02 -.898E+01 0.289E+02 -.373E+02 -.738E+00 -.146E+01 0.485E+01 0.375E-04 0.532E-04 0.410E-04
-.655E+01 -.311E+02 0.439E+02 0.611E+01 0.325E+02 -.461E+02 -.114E+00 -.135E+01 0.272E+01 0.383E-04 0.504E-04 -.837E-05
-.396E+02 -.329E+02 -.199E+02 0.417E+02 0.343E+02 0.217E+02 -.206E+01 -.152E+01 -.180E+01 -.120E-04 0.900E-05 -.170E-04
0.188E+02 -.257E+02 -.114E+02 -.199E+02 0.246E+02 0.162E+02 0.922E+00 0.146E+01 -.487E+01 0.387E-04 0.129E-03 -.351E-04
-----------------------------------------------------------------------------------------------
-.963E+00 -.143E+02 -.121E+02 -.320E-13 0.888E-13 0.426E-13 0.970E+00 0.143E+02 0.121E+02 0.169E-02 -.150E-04 0.260E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69852 2.23311 4.83039 -0.113024 -0.360328 0.049327
5.46499 4.63344 3.99583 0.388179 -0.366469 -0.031168
3.33059 3.58300 6.68805 -0.055673 0.470651 0.599893
3.65274 5.90182 5.47689 -0.229831 -0.077568 0.223695
3.32773 2.28302 5.72728 -0.024634 -0.600161 -0.281056
5.98817 3.13634 4.41244 0.027180 0.132362 -0.013081
2.95652 5.17748 6.79237 0.296312 -0.311562 -0.222897
5.00380 6.10351 4.53110 0.214334 0.276189 -0.262805
3.30023 1.09936 6.60749 -0.017461 -0.214110 0.043339
2.16326 2.32923 4.80947 -0.096044 -0.017695 -0.091633
6.63924 2.45899 3.27875 0.059985 0.014945 -0.258384
6.93553 3.28568 5.53486 0.147708 -0.035560 0.268350
1.48449 5.28899 6.87710 -0.188370 0.232818 -0.459433
3.45195 5.65004 8.10012 0.379435 0.242798 0.006840
3.42233 8.07276 4.17257 -0.092678 0.436728 -0.137222
4.98464 6.81806 3.19478 -0.546817 -0.025633 0.574199
5.99282 6.80919 5.40042 0.044464 -0.167944 0.012773
3.30329 7.86118 4.88066 -0.193068 0.370540 -0.020737
-----------------------------------------------------------------------------------
total drift: 0.008656 0.010370 0.005759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7539382170 eV
energy without entropy= -90.7701756362 energy(sigma->0) = -90.75935069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.224
2 1.238 2.980 0.005 4.223
3 1.237 2.988 0.005 4.230
4 1.233 2.970 0.005 4.208
5 0.676 0.978 0.323 1.977
6 0.675 0.975 0.317 1.967
7 0.671 0.958 0.303 1.932
8 0.669 0.941 0.302 1.912
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.160 0.001 0.000 0.161
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.78 1.26 26.22
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): 163.339
User time (sec): 162.451
System time (sec): 0.888
Elapsed time (sec): 163.848
Maximum memory used (kb): 888448.
Average memory used (kb): N/A
Minor page faults: 158737
Major page faults: 0
Voluntary context switches: 5318