iterations/neb0_image07_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 23:10:55
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 0.218 0.483- 5 1.65 6 1.65
2 0.550 0.464 0.402- 6 1.63 8 1.64
3 0.333 0.355 0.674- 7 1.65 5 1.65
4 0.367 0.589 0.550- 7 1.64 8 1.65
5 0.332 0.225 0.573- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.599 0.314 0.443- 11 1.48 12 1.50 2 1.63 1 1.65
7 0.298 0.516 0.680- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.501 0.611 0.456- 17 1.48 16 1.49 2 1.64 4 1.65
9 0.328 0.105 0.660- 5 1.49
10 0.215 0.234 0.479- 5 1.50
11 0.663 0.252 0.324- 6 1.48
12 0.693 0.329 0.558- 6 1.50
13 0.150 0.537 0.675- 7 1.49
14 0.354 0.571 0.807- 7 1.49
15 0.347 0.813 0.418- 18 0.76
16 0.485 0.684 0.328- 8 1.49
17 0.601 0.680 0.541- 8 1.48
18 0.325 0.777 0.482- 15 0.76
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)
0.470467650 0.217916480 0.482831900
0.549617670 0.463714110 0.402106350
0.332867000 0.355359750 0.674062920
0.366972700 0.589168640 0.550202770
0.332170830 0.225038620 0.572545890
0.599114360 0.313515360 0.442675270
0.297745360 0.516149140 0.680171600
0.500794650 0.610615970 0.455976050
0.327882720 0.104748260 0.659827190
0.214878910 0.233946860 0.479139470
0.663084430 0.252459630 0.323516340
0.693339770 0.328790750 0.557757490
0.149884760 0.536818560 0.675256620
0.353665410 0.571246090 0.807027020
0.346753560 0.812679040 0.417729170
0.484575410 0.684186140 0.327890550
0.601076970 0.679576250 0.540758830
0.325193990 0.776588300 0.481582540
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)
0.47046765 0.21791648 0.48283190
0.54961767 0.46371411 0.40210635
0.33286700 0.35535975 0.67406292
0.36697270 0.58916864 0.55020277
0.33217083 0.22503862 0.57254589
0.59911436 0.31351536 0.44267527
0.29774536 0.51614914 0.68017160
0.50079465 0.61061597 0.45597605
0.32788272 0.10474826 0.65982719
0.21487891 0.23394686 0.47913947
0.66308443 0.25245963 0.32351634
0.69333977 0.32879075 0.55775749
0.14988476 0.53681856 0.67525662
0.35366541 0.57124609 0.80702702
0.34675356 0.81267904 0.41772917
0.48457541 0.68418614 0.32789055
0.60107697 0.67957625 0.54075883
0.32519399 0.77658830 0.48158254
position of ions in cartesian coordinates (Angst):
4.70467650 2.17916480 4.82831900
5.49617670 4.63714110 4.02106350
3.32867000 3.55359750 6.74062920
3.66972700 5.89168640 5.50202770
3.32170830 2.25038620 5.72545890
5.99114360 3.13515360 4.42675270
2.97745360 5.16149140 6.80171600
5.00794650 6.10615970 4.55976050
3.27882720 1.04748260 6.59827190
2.14878910 2.33946860 4.79139470
6.63084430 2.52459630 3.23516340
6.93339770 3.28790750 5.57757490
1.49884760 5.36818560 6.75256620
3.53665410 5.71246090 8.07027020
3.46753560 8.12679040 4.17729170
4.84575410 6.84186140 3.27890550
6.01076970 6.79576250 5.40758830
3.25193990 7.76588300 4.81582540
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1346
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3771606E+03 (-0.1427530E+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 = 1122.03523423
-Hartree energ DENC = -2913.00402801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37962617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00603076
eigenvalues EBANDS = -264.98110554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.16057560 eV
energy without entropy = 377.15454484 energy(sigma->0) = 377.15856535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3728195E+03 (-0.3595638E+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 = 1122.03523423
-Hartree energ DENC = -2913.00402801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37962617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00616324
eigenvalues EBANDS = -637.80076595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.34104767 eV
energy without entropy = 4.33488443 energy(sigma->0) = 4.33899326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1005710E+03 (-0.1002364E+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 = 1122.03523423
-Hartree energ DENC = -2913.00402801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37962617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01604514
eigenvalues EBANDS = -738.38163079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.22993527 eV
energy without entropy = -96.24598041 energy(sigma->0) = -96.23528365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4492456E+01 (-0.4482066E+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 = 1122.03523423
-Hartree energ DENC = -2913.00402801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37962617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02257312
eigenvalues EBANDS = -742.88061490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.72239139 eV
energy without entropy = -100.74496451 energy(sigma->0) = -100.72991576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8896583E-01 (-0.8892484E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6943502 magnetization
Broyden mixing:
rms(total) = 0.22603E+01 rms(broyden)= 0.22595E+01
rms(prec ) = 0.27612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -2913.00402801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37962617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02209075
eigenvalues EBANDS = -742.96909835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.81135722 eV
energy without entropy = -100.83344797 energy(sigma->0) = -100.81872080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8554918E+01 (-0.3062274E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1267539 magnetization
Broyden mixing:
rms(total) = 0.11828E+01 rms(broyden)= 0.11824E+01
rms(prec ) = 0.13149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3014.55254557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11902404
PAW double counting = 3147.62634406 -3086.00346884
entropy T*S EENTRO = 0.02060890
eigenvalues EBANDS = -638.13678684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.25643884 eV
energy without entropy = -92.27704773 energy(sigma->0) = -92.26330847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8545457E+00 (-0.1648279E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0406406 magnetization
Broyden mixing:
rms(total) = 0.48057E+00 rms(broyden)= 0.48050E+00
rms(prec ) = 0.58528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1115 1.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3041.03964559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25339951
PAW double counting = 4846.11385231 -4784.61015768
entropy T*S EENTRO = 0.01755836
eigenvalues EBANDS = -612.80728545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40189311 eV
energy without entropy = -91.41945147 energy(sigma->0) = -91.40774590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3799668E+00 (-0.5537768E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0598972 magnetization
Broyden mixing:
rms(total) = 0.16225E+00 rms(broyden)= 0.16224E+00
rms(prec ) = 0.22264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.1868 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3056.92542375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54176599
PAW double counting = 5610.55049401 -5549.05535748
entropy T*S EENTRO = 0.01532361
eigenvalues EBANDS = -597.81911413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02192632 eV
energy without entropy = -91.03724993 energy(sigma->0) = -91.02703419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8447027E-01 (-0.1318193E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0621407 magnetization
Broyden mixing:
rms(total) = 0.42479E-01 rms(broyden)= 0.42457E-01
rms(prec ) = 0.86838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
2.4565 1.0966 1.0966 1.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3072.88873060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53298599
PAW double counting = 5906.10636086 -5844.66481202
entropy T*S EENTRO = 0.01503918
eigenvalues EBANDS = -582.70868488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93745605 eV
energy without entropy = -90.95249523 energy(sigma->0) = -90.94246911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9784076E-02 (-0.4841029E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0513417 magnetization
Broyden mixing:
rms(total) = 0.31236E-01 rms(broyden)= 0.31223E-01
rms(prec ) = 0.54141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
2.4572 2.4572 0.9371 1.1462 1.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3083.25201062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93961956
PAW double counting = 5922.74922272 -5861.32358330
entropy T*S EENTRO = 0.01526318
eigenvalues EBANDS = -572.72656894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92767198 eV
energy without entropy = -90.94293515 energy(sigma->0) = -90.93275970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4193176E-02 (-0.1159696E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0577370 magnetization
Broyden mixing:
rms(total) = 0.13212E-01 rms(broyden)= 0.13205E-01
rms(prec ) = 0.29888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6306
2.7658 2.0889 1.6539 0.9480 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3084.29863581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84257133
PAW double counting = 5840.41371683 -5778.94286765
entropy T*S EENTRO = 0.01514412
eigenvalues EBANDS = -571.63217938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93186515 eV
energy without entropy = -90.94700927 energy(sigma->0) = -90.93691319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3162044E-02 (-0.3761672E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0598200 magnetization
Broyden mixing:
rms(total) = 0.13487E-01 rms(broyden)= 0.13485E-01
rms(prec ) = 0.21976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
3.2221 2.6366 1.7323 1.0172 1.0172 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3087.12108271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92780481
PAW double counting = 5853.17421438 -5791.69622248
entropy T*S EENTRO = 0.01507499
eigenvalues EBANDS = -568.90520161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93502720 eV
energy without entropy = -90.95010219 energy(sigma->0) = -90.94005219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3442907E-02 (-0.1499646E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0572854 magnetization
Broyden mixing:
rms(total) = 0.58477E-02 rms(broyden)= 0.58452E-02
rms(prec ) = 0.10848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
4.0291 2.4511 2.2658 0.9442 1.0883 1.0883 1.1207 1.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3088.57921599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93823917
PAW double counting = 5850.44126648 -5788.96425310
entropy T*S EENTRO = 0.01513781
eigenvalues EBANDS = -567.46002989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93847010 eV
energy without entropy = -90.95360791 energy(sigma->0) = -90.94351604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2773705E-02 (-0.8715671E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0556023 magnetization
Broyden mixing:
rms(total) = 0.49931E-02 rms(broyden)= 0.49910E-02
rms(prec ) = 0.76767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
5.4048 2.6793 2.3567 1.5571 0.9170 1.1026 1.1026 1.0396 1.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.61639829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96929027
PAW double counting = 5864.50674510 -5803.03264746
entropy T*S EENTRO = 0.01516186
eigenvalues EBANDS = -566.45378071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94124381 eV
energy without entropy = -90.95640567 energy(sigma->0) = -90.94629776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2765893E-02 (-0.2993412E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0555929 magnetization
Broyden mixing:
rms(total) = 0.38360E-02 rms(broyden)= 0.38356E-02
rms(prec ) = 0.52586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9598
6.2515 2.8173 2.3727 1.9386 1.0981 1.0981 0.9367 0.9367 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.87712936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96693012
PAW double counting = 5863.35563143 -5801.88323106
entropy T*S EENTRO = 0.01517630
eigenvalues EBANDS = -566.19177255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94400970 eV
energy without entropy = -90.95918600 energy(sigma->0) = -90.94906847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1168594E-02 (-0.3744538E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0572207 magnetization
Broyden mixing:
rms(total) = 0.23377E-02 rms(broyden)= 0.23354E-02
rms(prec ) = 0.32272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
6.8607 3.2839 2.5713 1.9992 1.0638 1.0638 1.2704 1.1609 1.1609 0.9255
0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.69014872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95019804
PAW double counting = 5856.00315471 -5794.52746710
entropy T*S EENTRO = 0.01516429
eigenvalues EBANDS = -566.36646494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94517829 eV
energy without entropy = -90.96034259 energy(sigma->0) = -90.95023306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.6358948E-03 (-0.9642183E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0570343 magnetization
Broyden mixing:
rms(total) = 0.15665E-02 rms(broyden)= 0.15660E-02
rms(prec ) = 0.19529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0079
7.0634 3.6017 2.6039 2.1630 1.7416 1.0912 1.0912 1.1121 1.1121 0.9268
0.9268 0.6607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.71176662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95129510
PAW double counting = 5857.59268723 -5796.11760699
entropy T*S EENTRO = 0.01517533
eigenvalues EBANDS = -566.34598366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94581419 eV
energy without entropy = -90.96098952 energy(sigma->0) = -90.95087263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1844657E-03 (-0.4062749E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0567281 magnetization
Broyden mixing:
rms(total) = 0.11514E-02 rms(broyden)= 0.11511E-02
rms(prec ) = 0.14388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
7.2971 3.8892 2.5777 2.4075 1.8382 1.0148 1.0148 1.1303 1.1303 1.0355
1.0355 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.70206193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95139729
PAW double counting = 5858.31084545 -5796.83594315
entropy T*S EENTRO = 0.01517854
eigenvalues EBANDS = -566.35580027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94599865 eV
energy without entropy = -90.96117719 energy(sigma->0) = -90.95105817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.7865191E-04 (-0.1650316E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0566074 magnetization
Broyden mixing:
rms(total) = 0.40953E-03 rms(broyden)= 0.40904E-03
rms(prec ) = 0.54441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9356
7.3718 3.9504 2.5964 2.4146 1.7870 1.0382 1.0382 1.1087 1.1087 1.0452
1.0452 0.9123 0.8411 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.69018206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95104347
PAW double counting = 5858.53230759 -5797.05756104
entropy T*S EENTRO = 0.01517584
eigenvalues EBANDS = -566.36724653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94607731 eV
energy without entropy = -90.96125315 energy(sigma->0) = -90.95113592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2184841E-04 (-0.9375903E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0566841 magnetization
Broyden mixing:
rms(total) = 0.34150E-03 rms(broyden)= 0.34125E-03
rms(prec ) = 0.44883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9808
7.6908 4.4122 2.5866 2.5866 1.6326 1.6326 1.0248 1.0248 1.1356 1.1356
1.1021 1.1021 0.9277 0.9277 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.67958825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95031303
PAW double counting = 5858.39420035 -5796.91927405
entropy T*S EENTRO = 0.01517444
eigenvalues EBANDS = -566.37731009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94609915 eV
energy without entropy = -90.96127359 energy(sigma->0) = -90.95115730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3080525E-04 (-0.4086453E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0566656 magnetization
Broyden mixing:
rms(total) = 0.22445E-03 rms(broyden)= 0.22438E-03
rms(prec ) = 0.29472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9755
7.8808 4.7000 2.8096 2.5517 1.8608 1.8608 1.0110 1.0110 1.0913 1.0913
1.1238 1.1238 0.9427 0.9427 0.8031 0.8031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.68176925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95049719
PAW double counting = 5858.76023730 -5797.28541080
entropy T*S EENTRO = 0.01517677
eigenvalues EBANDS = -566.37524660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94612996 eV
energy without entropy = -90.96130673 energy(sigma->0) = -90.95118888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1009192E-04 (-0.1480059E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0566492 magnetization
Broyden mixing:
rms(total) = 0.16688E-03 rms(broyden)= 0.16686E-03
rms(prec ) = 0.20909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9832
7.9659 4.8954 2.9016 2.5477 1.9962 1.9962 1.1024 1.1024 1.1732 1.1732
1.1548 1.1548 0.9903 0.9903 0.8996 0.8996 0.7711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.68745259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95092453
PAW double counting = 5859.05888971 -5797.58412309
entropy T*S EENTRO = 0.01517595
eigenvalues EBANDS = -566.36993998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94614005 eV
energy without entropy = -90.96131600 energy(sigma->0) = -90.95119870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4681348E-05 (-0.1128950E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0566492 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.03523423
-Hartree energ DENC = -3089.68909705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95106158
PAW double counting = 5859.07350318 -5797.59876407
entropy T*S EENTRO = 0.01517488
eigenvalues EBANDS = -566.36840869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94614473 eV
energy without entropy = -90.96131962 energy(sigma->0) = -90.95120303
--------------------------------------------------------------------------------------------------------
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 -79.6516 2 -79.6556 3 -79.7150 4 -79.7929 5 -93.1589
6 -93.0853 7 -93.2341 8 -93.1655 9 -39.6466 10 -39.6579
11 -39.6733 12 -39.6221 13 -39.7507 14 -39.7363 15 -40.2468
16 -39.6227 17 -39.7102 18 -40.4070
E-fermi : -5.7337 XC(G=0): -2.5762 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3489 2.00000
2 -23.8037 2.00000
3 -23.7805 2.00000
4 -23.2281 2.00000
5 -14.2787 2.00000
6 -13.0425 2.00000
7 -13.0132 2.00000
8 -11.0346 2.00000
9 -10.5069 2.00000
10 -9.9754 2.00000
11 -9.5853 2.00000
12 -9.2564 2.00000
13 -9.1858 2.00000
14 -8.9324 2.00000
15 -8.5189 2.00000
16 -8.4396 2.00000
17 -8.0051 2.00000
18 -7.6296 2.00000
19 -7.5640 2.00000
20 -7.1336 2.00000
21 -6.9226 2.00000
22 -6.6924 2.00000
23 -6.2259 2.00275
24 -6.1671 2.00898
25 -5.8976 1.98983
26 0.1627 0.00000
27 0.3471 0.00000
28 0.4317 0.00000
29 0.6193 0.00000
30 0.7948 0.00000
31 1.2976 0.00000
32 1.4361 0.00000
33 1.5068 0.00000
34 1.5607 0.00000
35 1.7409 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3493 2.00000
2 -23.8041 2.00000
3 -23.7811 2.00000
4 -23.2286 2.00000
5 -14.2788 2.00000
6 -13.0430 2.00000
7 -13.0135 2.00000
8 -11.0352 2.00000
9 -10.5062 2.00000
10 -9.9756 2.00000
11 -9.5863 2.00000
12 -9.2569 2.00000
13 -9.1870 2.00000
14 -8.9325 2.00000
15 -8.5189 2.00000
16 -8.4408 2.00000
17 -8.0054 2.00000
18 -7.6305 2.00000
19 -7.5650 2.00000
20 -7.1349 2.00000
21 -6.9237 2.00000
22 -6.6937 2.00000
23 -6.2222 2.00298
24 -6.1681 2.00882
25 -5.9034 2.00299
26 0.3019 0.00000
27 0.3711 0.00000
28 0.4741 0.00000
29 0.6540 0.00000
30 0.7501 0.00000
31 0.9552 0.00000
32 1.3669 0.00000
33 1.4955 0.00000
34 1.6453 0.00000
35 1.7293 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3493 2.00000
2 -23.8043 2.00000
3 -23.7810 2.00000
4 -23.2285 2.00000
5 -14.2779 2.00000
6 -13.0456 2.00000
7 -13.0135 2.00000
8 -11.0318 2.00000
9 -10.4901 2.00000
10 -9.9908 2.00000
11 -9.5970 2.00000
12 -9.2787 2.00000
13 -9.1843 2.00000
14 -8.9325 2.00000
15 -8.4920 2.00000
16 -8.4213 2.00000
17 -8.0253 2.00000
18 -7.6140 2.00000
19 -7.5642 2.00000
20 -7.1376 2.00000
21 -6.9181 2.00000
22 -6.7097 2.00000
23 -6.2248 2.00282
24 -6.1824 2.00673
25 -5.8910 1.97307
26 0.2348 0.00000
27 0.4174 0.00000
28 0.5132 0.00000
29 0.6108 0.00000
30 0.9077 0.00000
31 1.1719 0.00000
32 1.2476 0.00000
33 1.4906 0.00000
34 1.5315 0.00000
35 1.6996 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3493 2.00000
2 -23.8043 2.00000
3 -23.7811 2.00000
4 -23.2285 2.00000
5 -14.2789 2.00000
6 -13.0428 2.00000
7 -13.0134 2.00000
8 -11.0352 2.00000
9 -10.5070 2.00000
10 -9.9759 2.00000
11 -9.5857 2.00000
12 -9.2569 2.00000
13 -9.1866 2.00000
14 -8.9329 2.00000
15 -8.5193 2.00000
16 -8.4392 2.00000
17 -8.0063 2.00000
18 -7.6303 2.00000
19 -7.5649 2.00000
20 -7.1347 2.00000
21 -6.9215 2.00000
22 -6.6937 2.00000
23 -6.2273 2.00267
24 -6.1685 2.00876
25 -5.8995 1.99418
26 0.2723 0.00000
27 0.4023 0.00000
28 0.5193 0.00000
29 0.5575 0.00000
30 0.7628 0.00000
31 0.8959 0.00000
32 1.3285 0.00000
33 1.6054 0.00000
34 1.6588 0.00000
35 1.7745 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3493 2.00000
2 -23.8042 2.00000
3 -23.7811 2.00000
4 -23.2285 2.00000
5 -14.2779 2.00000
6 -13.0459 2.00000
7 -13.0135 2.00000
8 -11.0317 2.00000
9 -10.4891 2.00000
10 -9.9904 2.00000
11 -9.5976 2.00000
12 -9.2786 2.00000
13 -9.1850 2.00000
14 -8.9323 2.00000
15 -8.4913 2.00000
16 -8.4221 2.00000
17 -8.0251 2.00000
18 -7.6142 2.00000
19 -7.5644 2.00000
20 -7.1380 2.00000
21 -6.9187 2.00000
22 -6.7099 2.00000
23 -6.2203 2.00311
24 -6.1827 2.00670
25 -5.8962 1.98643
26 0.3371 0.00000
27 0.5110 0.00000
28 0.5501 0.00000
29 0.6876 0.00000
30 0.8753 0.00000
31 0.9245 0.00000
32 1.2872 0.00000
33 1.4031 0.00000
34 1.4493 0.00000
35 1.5681 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3492 2.00000
2 -23.8043 2.00000
3 -23.7811 2.00000
4 -23.2285 2.00000
5 -14.2779 2.00000
6 -13.0457 2.00000
7 -13.0134 2.00000
8 -11.0318 2.00000
9 -10.4898 2.00000
10 -9.9908 2.00000
11 -9.5968 2.00000
12 -9.2787 2.00000
13 -9.1849 2.00000
14 -8.9328 2.00000
15 -8.4916 2.00000
16 -8.4206 2.00000
17 -8.0259 2.00000
18 -7.6142 2.00000
19 -7.5641 2.00000
20 -7.1377 2.00000
21 -6.9166 2.00000
22 -6.7097 2.00000
23 -6.2253 2.00279
24 -6.1830 2.00665
25 -5.8920 1.97587
26 0.3384 0.00000
27 0.4025 0.00000
28 0.5521 0.00000
29 0.6793 0.00000
30 0.9183 0.00000
31 0.9798 0.00000
32 1.2185 0.00000
33 1.3726 0.00000
34 1.5474 0.00000
35 1.6614 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3493 2.00000
2 -23.8042 2.00000
3 -23.7810 2.00000
4 -23.2286 2.00000
5 -14.2789 2.00000
6 -13.0429 2.00000
7 -13.0135 2.00000
8 -11.0352 2.00000
9 -10.5059 2.00000
10 -9.9756 2.00000
11 -9.5863 2.00000
12 -9.2569 2.00000
13 -9.1875 2.00000
14 -8.9326 2.00000
15 -8.5187 2.00000
16 -8.4397 2.00000
17 -8.0060 2.00000
18 -7.6304 2.00000
19 -7.5652 2.00000
20 -7.1351 2.00000
21 -6.9221 2.00000
22 -6.6938 2.00000
23 -6.2230 2.00293
24 -6.1682 2.00880
25 -5.9044 2.00514
26 0.2797 0.00000
27 0.4215 0.00000
28 0.5618 0.00000
29 0.6588 0.00000
30 0.8390 0.00000
31 1.0018 0.00000
32 1.2457 0.00000
33 1.3415 0.00000
34 1.5349 0.00000
35 1.6847 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3488 2.00000
2 -23.8039 2.00000
3 -23.7807 2.00000
4 -23.2281 2.00000
5 -14.2778 2.00000
6 -13.0456 2.00000
7 -13.0132 2.00000
8 -11.0313 2.00000
9 -10.4887 2.00000
10 -9.9901 2.00000
11 -9.5972 2.00000
12 -9.2783 2.00000
13 -9.1853 2.00000
14 -8.9321 2.00000
15 -8.4905 2.00000
16 -8.4211 2.00000
17 -8.0252 2.00000
18 -7.6136 2.00000
19 -7.5639 2.00000
20 -7.1376 2.00000
21 -6.9168 2.00000
22 -6.7093 2.00000
23 -6.2205 2.00309
24 -6.1826 2.00671
25 -5.8965 1.98720
26 0.3614 0.00000
27 0.4888 0.00000
28 0.5713 0.00000
29 0.6975 0.00000
30 0.9697 0.00000
31 1.1433 0.00000
32 1.1999 0.00000
33 1.3145 0.00000
34 1.4406 0.00000
35 1.5678 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
13.672 -16.752 -0.048 -0.024 0.005 0.060 0.030 -0.006
-16.752 20.555 0.061 0.030 -0.006 -0.077 -0.038 0.008
-0.048 0.061 -10.248 0.009 -0.037 12.659 -0.012 0.050
-0.024 0.030 0.009 -10.245 0.059 -0.012 12.655 -0.079
0.005 -0.006 -0.037 0.059 -10.336 0.050 -0.079 12.777
0.060 -0.077 12.659 -0.012 0.050 -15.557 0.016 -0.067
0.030 -0.038 -0.012 12.655 -0.079 0.016 -15.552 0.106
-0.006 0.008 0.050 -0.079 12.777 -0.067 0.106 -15.715
total augmentation occupancy for first ion, spin component: 1
2.994 0.564 0.165 0.080 -0.017 0.067 0.033 -0.007
0.564 0.139 0.156 0.078 -0.016 0.031 0.015 -0.003
0.165 0.156 2.267 -0.025 0.073 0.284 -0.014 0.051
0.080 0.078 -0.025 2.281 -0.114 -0.014 0.284 -0.081
-0.017 -0.016 0.073 -0.114 2.437 0.052 -0.081 0.404
0.067 0.031 0.284 -0.014 0.052 0.040 -0.004 0.015
0.033 0.015 -0.014 0.284 -0.081 -0.004 0.041 -0.023
-0.007 -0.003 0.051 -0.081 0.404 0.015 -0.023 0.075
------------------------ 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 40.34146 1269.82902 -188.13740 -69.07750 -39.08009 -724.30884
Hartree 763.55342 1713.86504 612.26501 -53.40347 -31.98965 -472.25497
E(xc) -204.66925 -203.97799 -204.80295 -0.11839 -0.11388 -0.61289
Local -1384.50282 -3543.30228 -1010.02556 121.91584 68.75302 1173.59968
n-local 14.48905 14.36072 15.90180 0.56957 0.89836 -0.09045
augment 7.65693 6.96696 7.72929 -0.04302 -0.08239 0.78508
Kinetic 752.71466 734.33922 755.30631 -1.37964 1.01458 23.33120
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8834960 -0.3862509 -4.2304371 -1.5366052 -0.6000427 0.4488058
in kB -4.6198719 -0.6188425 -6.7779104 -2.4619140 -0.9613749 0.7190665
external PRESSURE = -4.0055416 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.199E+03 0.711E+02 0.385E+02 -.218E+03 -.809E+02 -.191E+01 0.197E+02 0.988E+01 -.451E-04 -.460E-03 -.139E-03
-.111E+03 -.413E+02 0.172E+03 0.111E+03 0.427E+02 -.191E+03 0.516E+00 -.139E+01 0.196E+02 0.746E-04 -.117E-03 -.348E-03
0.622E+02 0.695E+02 -.192E+03 -.552E+02 -.760E+02 0.211E+03 -.707E+01 0.644E+01 -.184E+02 -.126E-04 -.225E-03 0.416E-04
0.946E+02 -.149E+03 -.358E+00 -.106E+03 0.158E+03 -.635E+01 0.117E+02 -.925E+01 0.666E+01 -.469E-03 0.534E-03 0.825E-05
0.121E+03 0.138E+03 -.100E+02 -.124E+03 -.141E+03 0.102E+02 0.241E+01 0.223E+01 -.160E+00 0.376E-03 -.282E-03 -.367E-03
-.173E+03 0.758E+02 0.374E+02 0.176E+03 -.757E+02 -.375E+02 -.322E+01 -.333E+00 0.162E+00 -.384E-03 -.228E-03 -.636E-05
0.111E+03 -.825E+02 -.142E+03 -.112E+03 0.835E+02 0.144E+03 0.165E+01 -.114E+01 -.241E+01 0.225E-04 0.363E-03 -.136E-03
-.795E+02 -.155E+03 0.549E+02 0.831E+02 0.157E+03 -.565E+02 -.346E+01 -.229E+01 0.128E+01 -.179E-03 -.552E-04 0.398E-04
0.115E+02 0.419E+02 -.287E+02 -.116E+02 -.445E+02 0.305E+02 0.768E-01 0.258E+01 -.190E+01 0.865E-05 -.463E-04 -.153E-04
0.461E+02 0.137E+02 0.270E+02 -.484E+02 -.136E+02 -.288E+02 0.241E+01 -.172E+00 0.193E+01 0.796E-05 -.252E-04 -.147E-04
-.325E+02 0.234E+02 0.391E+02 0.339E+02 -.248E+02 -.416E+02 -.138E+01 0.132E+01 0.260E+01 -.102E-04 -.389E-04 -.287E-04
-.460E+02 0.554E+01 -.295E+02 0.480E+02 -.537E+01 0.318E+02 -.197E+01 -.347E+00 -.239E+01 0.131E-04 -.161E-04 0.208E-04
0.512E+02 -.134E+02 -.121E+02 -.542E+02 0.138E+02 0.119E+02 0.312E+01 -.430E+00 0.799E-01 -.376E-04 0.171E-04 0.238E-04
-.559E+01 -.225E+02 -.491E+02 0.679E+01 0.236E+02 0.517E+02 -.118E+01 -.117E+01 -.270E+01 0.825E-05 0.410E-04 0.543E-04
0.671E+01 -.298E+02 0.294E+02 -.568E+01 0.323E+02 -.331E+02 -.132E+01 -.231E+01 0.411E+01 0.105E-04 0.164E-04 0.393E-04
-.334E+01 -.314E+02 0.446E+02 0.285E+01 0.330E+02 -.472E+02 0.269E+00 -.156E+01 0.280E+01 0.152E-04 0.403E-04 -.436E-04
-.401E+02 -.329E+02 -.197E+02 0.425E+02 0.344E+02 0.216E+02 -.214E+01 -.151E+01 -.181E+01 0.578E-05 0.427E-04 0.127E-04
0.232E+02 -.229E+02 -.696E+01 -.248E+02 0.212E+02 0.107E+02 0.149E+01 0.233E+01 -.411E+01 0.132E-04 -.620E-05 0.426E-04
-----------------------------------------------------------------------------------------------
0.152E-01 -.126E+02 -.152E+02 0.497E-13 -.355E-14 0.533E-13 -.845E-02 0.126E+02 0.152E+02 -.581E-03 -.445E-03 -.815E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70468 2.17916 4.82832 0.048511 0.179872 0.103107
5.49618 4.63714 4.02106 0.109865 -0.000582 -0.008447
3.32867 3.55360 6.74063 -0.075896 -0.032139 -0.006147
3.66973 5.89169 5.50203 -0.064338 -0.072767 -0.044250
3.32171 2.25039 5.72546 -0.010469 -0.051865 0.049346
5.99114 3.13515 4.42675 0.022062 -0.244297 0.078436
2.97745 5.16149 6.80172 0.051741 -0.114341 -0.007391
5.00795 6.10616 4.55976 0.154942 -0.145117 -0.228865
3.27883 1.04748 6.59827 -0.039083 -0.015081 -0.087605
2.14879 2.33947 4.79139 0.161378 -0.021095 0.130934
6.63084 2.52460 3.23516 0.022431 -0.036092 0.034167
6.93340 3.28791 5.57757 -0.041404 -0.174578 -0.006764
1.49885 5.36819 6.75257 0.117002 0.006934 -0.099045
3.53665 5.71246 8.07027 0.026631 -0.053707 -0.093928
3.46754 8.12679 4.17729 -0.291978 0.189519 0.360007
4.84575 6.84186 3.27891 -0.225647 -0.025474 0.155573
6.01077 6.79576 5.40759 0.161440 -0.037528 0.075570
3.25194 7.76588 4.81583 -0.127187 0.648338 -0.404699
-----------------------------------------------------------------------------------
total drift: 0.006121 0.008396 -0.014065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9461447333 eV
energy without entropy= -90.9613196157 energy(sigma->0) = -90.95120303
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.963 0.005 4.207
2 1.237 2.980 0.005 4.223
3 1.238 2.967 0.005 4.210
4 1.235 2.979 0.005 4.218
5 0.672 0.948 0.298 1.919
6 0.673 0.959 0.307 1.939
7 0.672 0.952 0.303 1.927
8 0.674 0.955 0.306 1.934
9 0.152 0.001 0.000 0.153
10 0.150 0.001 0.000 0.151
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.252
User time (sec): 159.312
System time (sec): 0.940
Elapsed time (sec): 160.430
Maximum memory used (kb): 895176.
Average memory used (kb): N/A
Minor page faults: 164493
Major page faults: 0
Voluntary context switches: 5030