iterations/neb0_image05_iter181_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:55:55
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 0.474 0.238 0.487- 6 1.64 5 1.65
2 0.546 0.496 0.490- 6 1.64 8 1.65
3 0.291 0.362 0.645- 5 1.63 7 1.64
4 0.210 0.590 0.520- 18 0.97 7 1.65
5 0.329 0.226 0.565- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.598 0.343 0.465- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.252 0.521 0.664- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.557 0.652 0.438- 17 1.49 16 1.49 15 1.49 2 1.65
9 0.339 0.114 0.664- 5 1.50
10 0.225 0.201 0.460- 5 1.49
11 0.646 0.331 0.324- 6 1.49
12 0.705 0.314 0.564- 6 1.49
13 0.135 0.524 0.754- 7 1.48
14 0.369 0.594 0.721- 7 1.49
15 0.461 0.725 0.526- 8 1.49
16 0.517 0.667 0.295- 8 1.49
17 0.695 0.705 0.454- 8 1.49
18 0.263 0.667 0.495- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473789230 0.238234010 0.487039500
0.545736270 0.496311400 0.490103590
0.290712980 0.362355570 0.644976890
0.209798200 0.590325230 0.519946850
0.328617170 0.225826050 0.564589010
0.597901950 0.342700760 0.464542070
0.252386070 0.521152900 0.663958290
0.557119440 0.652308610 0.438157190
0.339058450 0.114418120 0.663936160
0.224845360 0.200857610 0.460182060
0.645579270 0.331110430 0.323819900
0.705200090 0.313530220 0.563914870
0.134534180 0.524379260 0.753932240
0.368648720 0.594365320 0.721437540
0.460775700 0.725153130 0.525894510
0.517203240 0.667338780 0.295221860
0.695027300 0.704937140 0.454403240
0.263152380 0.667213420 0.495002360
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)
0.47378923 0.23823401 0.48703950
0.54573627 0.49631140 0.49010359
0.29071298 0.36235557 0.64497689
0.20979820 0.59032523 0.51994685
0.32861717 0.22582605 0.56458901
0.59790195 0.34270076 0.46454207
0.25238607 0.52115290 0.66395829
0.55711944 0.65230861 0.43815719
0.33905845 0.11441812 0.66393616
0.22484536 0.20085761 0.46018206
0.64557927 0.33111043 0.32381990
0.70520009 0.31353022 0.56391487
0.13453418 0.52437926 0.75393224
0.36864872 0.59436532 0.72143754
0.46077570 0.72515313 0.52589451
0.51720324 0.66733878 0.29522186
0.69502730 0.70493714 0.45440324
0.26315238 0.66721342 0.49500236
position of ions in cartesian coordinates (Angst):
4.73789230 2.38234010 4.87039500
5.45736270 4.96311400 4.90103590
2.90712980 3.62355570 6.44976890
2.09798200 5.90325230 5.19946850
3.28617170 2.25826050 5.64589010
5.97901950 3.42700760 4.64542070
2.52386070 5.21152900 6.63958290
5.57119440 6.52308610 4.38157190
3.39058450 1.14418120 6.63936160
2.24845360 2.00857610 4.60182060
6.45579270 3.31110430 3.23819900
7.05200090 3.13530220 5.63914870
1.34534180 5.24379260 7.53932240
3.68648720 5.94365320 7.21437540
4.60775700 7.25153130 5.25894510
5.17203240 6.67338780 2.95221860
6.95027300 7.04937140 4.54403240
2.63152380 6.67213420 4.95002360
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 4062 (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) : 0.3698659E+03 (-0.1430203E+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 = 987.32039583
-Hartree energ DENC = -2780.85937104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07197752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01894578
eigenvalues EBANDS = -269.37299027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.86588424 eV
energy without entropy = 369.88483002 energy(sigma->0) = 369.87219950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3665014E+03 (-0.3538588E+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 = 987.32039583
-Hartree energ DENC = -2780.85937104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07197752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00875944
eigenvalues EBANDS = -635.90213148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36444826 eV
energy without entropy = 3.35568882 energy(sigma->0) = 3.36152845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9874293E+02 (-0.9841636E+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 = 987.32039583
-Hartree energ DENC = -2780.85937104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07197752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01599562
eigenvalues EBANDS = -734.65229683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37848091 eV
energy without entropy = -95.39447653 energy(sigma->0) = -95.38381279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4642092E+01 (-0.4631058E+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 = 987.32039583
-Hartree energ DENC = -2780.85937104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07197752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02020820
eigenvalues EBANDS = -739.29860144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02057295 eV
energy without entropy = -100.04078114 energy(sigma->0) = -100.02730901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9421923E-01 (-0.9416841E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6676402 magnetization
Broyden mixing:
rms(total) = 0.22206E+01 rms(broyden)= 0.22195E+01
rms(prec ) = 0.27278E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2780.85937104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07197752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01993527
eigenvalues EBANDS = -739.39254775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11479218 eV
energy without entropy = -100.13472745 energy(sigma->0) = -100.12143727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8542820E+01 (-0.3069972E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1106036 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
1.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2883.24825292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.77621586
PAW double counting = 3105.88021885 -3044.28376305
entropy T*S EENTRO = 0.02343158
eigenvalues EBANDS = -633.67536950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57197215 eV
energy without entropy = -91.59540373 energy(sigma->0) = -91.57978268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7931826E+00 (-0.1877857E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0200934 magnetization
Broyden mixing:
rms(total) = 0.48305E+00 rms(broyden)= 0.48298E+00
rms(prec ) = 0.58918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1478 1.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2909.89967618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86561188
PAW double counting = 4742.96295361 -4681.48324386
entropy T*S EENTRO = 0.02307288
eigenvalues EBANDS = -608.20305492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77878956 eV
energy without entropy = -90.80186244 energy(sigma->0) = -90.78648052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3751178E+00 (-0.5327311E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0444109 magnetization
Broyden mixing:
rms(total) = 0.17001E+00 rms(broyden)= 0.17000E+00
rms(prec ) = 0.23242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2054 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2924.64519733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05641970
PAW double counting = 5444.28132713 -5382.80164744
entropy T*S EENTRO = 0.02215124
eigenvalues EBANDS = -594.27227209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40367176 eV
energy without entropy = -90.42582300 energy(sigma->0) = -90.41105551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9037041E-01 (-0.1374957E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0473411 magnetization
Broyden mixing:
rms(total) = 0.42812E-01 rms(broyden)= 0.42789E-01
rms(prec ) = 0.87307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
2.3927 1.1078 1.1078 1.5136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2941.02429378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08997359
PAW double counting = 5760.62208120 -5699.20205676
entropy T*S EENTRO = 0.02285083
eigenvalues EBANDS = -578.77740346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31330134 eV
energy without entropy = -90.33615217 energy(sigma->0) = -90.32091829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7918365E-02 (-0.4792285E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0365044 magnetization
Broyden mixing:
rms(total) = 0.32176E-01 rms(broyden)= 0.32162E-01
rms(prec ) = 0.55176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
2.3207 2.3207 0.9419 1.1392 1.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2950.26871066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46610217
PAW double counting = 5797.54643447 -5736.14054926
entropy T*S EENTRO = 0.02357873
eigenvalues EBANDS = -569.88778546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30538298 eV
energy without entropy = -90.32896171 energy(sigma->0) = -90.31324256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3776333E-02 (-0.7682233E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0397893 magnetization
Broyden mixing:
rms(total) = 0.12719E-01 rms(broyden)= 0.12716E-01
rms(prec ) = 0.31871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
2.6735 2.0021 1.0128 1.2204 1.2251 1.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2951.26223250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39825419
PAW double counting = 5735.64448485 -5674.20053950
entropy T*S EENTRO = 0.02366552
eigenvalues EBANDS = -568.86833890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30915931 eV
energy without entropy = -90.33282483 energy(sigma->0) = -90.31704782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2589649E-02 (-0.5974560E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0432691 magnetization
Broyden mixing:
rms(total) = 0.12576E-01 rms(broyden)= 0.12567E-01
rms(prec ) = 0.23325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
2.7636 2.5692 0.9707 1.1426 1.1426 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2953.88633294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47851050
PAW double counting = 5739.08671209 -5677.63274943
entropy T*S EENTRO = 0.02358951
eigenvalues EBANDS = -566.33702571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31174896 eV
energy without entropy = -90.33533847 energy(sigma->0) = -90.31961213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2516312E-02 (-0.1530772E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0414517 magnetization
Broyden mixing:
rms(total) = 0.74149E-02 rms(broyden)= 0.74133E-02
rms(prec ) = 0.14751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
3.6293 2.4295 2.2737 0.9446 1.0915 1.0915 1.0884 1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2955.01740664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47680472
PAW double counting = 5723.56900797 -5662.11354365
entropy T*S EENTRO = 0.02363716
eigenvalues EBANDS = -565.20831185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31426527 eV
energy without entropy = -90.33790243 energy(sigma->0) = -90.32214433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3493698E-02 (-0.1285502E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0402272 magnetization
Broyden mixing:
rms(total) = 0.51963E-02 rms(broyden)= 0.51939E-02
rms(prec ) = 0.85052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7595
4.6031 2.5398 2.3736 1.1389 1.1389 1.1523 0.9117 0.9887 0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.57357183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51330115
PAW double counting = 5734.97627353 -5673.52096619
entropy T*S EENTRO = 0.02363155
eigenvalues EBANDS = -563.69197420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31775897 eV
energy without entropy = -90.34139052 energy(sigma->0) = -90.32563615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2505322E-02 (-0.3484355E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0395521 magnetization
Broyden mixing:
rms(total) = 0.40462E-02 rms(broyden)= 0.40453E-02
rms(prec ) = 0.60754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
5.6697 2.7351 2.3149 1.6988 1.0801 1.0801 1.0950 1.0950 0.9117 0.9117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.97768760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51841498
PAW double counting = 5735.79941022 -5674.34642091
entropy T*S EENTRO = 0.02358214
eigenvalues EBANDS = -563.29311014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32026429 eV
energy without entropy = -90.34384643 energy(sigma->0) = -90.32812501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1613872E-02 (-0.5520070E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0411444 magnetization
Broyden mixing:
rms(total) = 0.28261E-02 rms(broyden)= 0.28227E-02
rms(prec ) = 0.40010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
6.3357 3.0611 2.4890 1.9227 1.0159 1.0159 1.1245 1.1245 0.9763 0.9763
0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.88253104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50246398
PAW double counting = 5730.53502551 -5669.07804845
entropy T*S EENTRO = 0.02352723
eigenvalues EBANDS = -563.37786242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32187816 eV
energy without entropy = -90.34540539 energy(sigma->0) = -90.32972057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7017415E-03 (-0.9291968E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0414209 magnetization
Broyden mixing:
rms(total) = 0.26955E-02 rms(broyden)= 0.26952E-02
rms(prec ) = 0.33949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
6.6604 3.2579 2.5091 2.1065 1.0460 1.0460 1.2337 1.1344 1.1344 0.9081
0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.90432582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50068022
PAW double counting = 5731.72783082 -5670.27057582
entropy T*S EENTRO = 0.02354892
eigenvalues EBANDS = -563.35528525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32257990 eV
energy without entropy = -90.34612882 energy(sigma->0) = -90.33042954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2596109E-03 (-0.9783951E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0410439 magnetization
Broyden mixing:
rms(total) = 0.12427E-02 rms(broyden)= 0.12411E-02
rms(prec ) = 0.16138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9059
6.8990 3.6255 2.5992 2.0688 1.5458 1.0965 1.0965 0.9328 0.9328 0.9908
0.9908 0.9993 0.9993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.90788226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50098908
PAW double counting = 5733.48878086 -5672.03187883
entropy T*S EENTRO = 0.02356205
eigenvalues EBANDS = -563.35195744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32283952 eV
energy without entropy = -90.34640157 energy(sigma->0) = -90.33069353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1303507E-03 (-0.2409496E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0407582 magnetization
Broyden mixing:
rms(total) = 0.46425E-03 rms(broyden)= 0.46341E-03
rms(prec ) = 0.66716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9349
7.3454 3.9526 2.6589 2.4436 1.7260 0.9812 0.9812 1.0737 1.0737 0.9404
0.9404 0.9210 1.0251 1.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.93734548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50300221
PAW double counting = 5734.61014121 -5673.15385227
entropy T*S EENTRO = 0.02354689
eigenvalues EBANDS = -563.32400944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32296987 eV
energy without entropy = -90.34651675 energy(sigma->0) = -90.33081883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8530734E-04 (-0.1094942E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0406899 magnetization
Broyden mixing:
rms(total) = 0.41073E-03 rms(broyden)= 0.41064E-03
rms(prec ) = 0.52457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9632
7.6764 4.3591 2.6617 2.5123 1.8552 0.9726 0.9726 1.0649 1.0649 1.2520
1.1180 1.1180 0.9360 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.91585477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50204145
PAW double counting = 5734.43995216 -5672.98350720
entropy T*S EENTRO = 0.02354778
eigenvalues EBANDS = -563.34478163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32305517 eV
energy without entropy = -90.34660296 energy(sigma->0) = -90.33090444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2955464E-04 (-0.4154782E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0406796 magnetization
Broyden mixing:
rms(total) = 0.24424E-03 rms(broyden)= 0.24417E-03
rms(prec ) = 0.30339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
7.8773 4.6974 2.8260 2.8260 2.1982 1.7685 0.9856 0.9856 1.0640 1.0640
1.0858 1.0858 0.9129 0.9129 0.9635 0.9635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.90699727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50179619
PAW double counting = 5734.12898886 -5672.67261654
entropy T*S EENTRO = 0.02354530
eigenvalues EBANDS = -563.35334828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32308473 eV
energy without entropy = -90.34663003 energy(sigma->0) = -90.33093316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1236807E-04 (-0.2881176E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0407309 magnetization
Broyden mixing:
rms(total) = 0.11236E-03 rms(broyden)= 0.11223E-03
rms(prec ) = 0.14624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9733
7.8746 4.8589 2.9213 2.6518 2.2426 1.7845 0.9807 0.9807 1.0825 1.0825
1.1458 1.1458 1.0170 1.0170 0.9494 0.9494 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.90165461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50150264
PAW double counting = 5733.55068722 -5672.09430696
entropy T*S EENTRO = 0.02354452
eigenvalues EBANDS = -563.35841693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32309710 eV
energy without entropy = -90.34664162 energy(sigma->0) = -90.33094527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1018256E-05 (-0.5932550E-07)
number of electron 50.0000010 magnetization
augmentation part 2.0407309 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 987.32039583
-Hartree energ DENC = -2956.90556996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50168243
PAW double counting = 5733.55158528 -5672.09520707
entropy T*S EENTRO = 0.02354613
eigenvalues EBANDS = -563.35468196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32309811 eV
energy without entropy = -90.34664425 energy(sigma->0) = -90.33094683
--------------------------------------------------------------------------------------------------------
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 -79.6828 2 -79.7680 3 -79.5957 4 -79.5238 5 -93.1154
6 -93.1392 7 -92.8684 8 -92.9404 9 -39.6676 10 -39.6252
11 -39.6858 12 -39.6451 13 -39.3789 14 -39.5138 15 -40.0234
16 -39.8896 17 -39.9374 18 -43.8811
E-fermi : -5.7289 XC(G=0): -2.6266 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2185 2.00000
2 -24.0084 2.00000
3 -23.6763 2.00000
4 -23.3368 2.00000
5 -14.0433 2.00000
6 -13.4521 2.00000
7 -12.5116 2.00000
8 -11.4871 2.00000
9 -10.6053 2.00000
10 -9.8014 2.00000
11 -9.6900 2.00000
12 -9.2664 2.00000
13 -8.8473 2.00000
14 -8.8000 2.00000
15 -8.4837 2.00000
16 -7.9623 2.00000
17 -7.9396 2.00000
18 -7.7454 2.00000
19 -7.1897 2.00000
20 -6.9685 2.00000
21 -6.7144 2.00000
22 -6.6403 2.00000
23 -6.3653 2.00007
24 -6.0326 2.05360
25 -5.8765 1.94512
26 -0.1036 0.00000
27 0.0668 0.00000
28 0.4163 0.00000
29 0.6454 0.00000
30 0.8320 0.00000
31 1.3278 0.00000
32 1.3851 0.00000
33 1.4965 0.00000
34 1.5572 0.00000
35 1.7743 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0088 2.00000
3 -23.6769 2.00000
4 -23.3373 2.00000
5 -14.0435 2.00000
6 -13.4524 2.00000
7 -12.5123 2.00000
8 -11.4872 2.00000
9 -10.6058 2.00000
10 -9.8013 2.00000
11 -9.6892 2.00000
12 -9.2679 2.00000
13 -8.8475 2.00000
14 -8.8025 2.00000
15 -8.4837 2.00000
16 -7.9617 2.00000
17 -7.9405 2.00000
18 -7.7444 2.00000
19 -7.1912 2.00000
20 -6.9700 2.00000
21 -6.7136 2.00000
22 -6.6448 2.00000
23 -6.3661 2.00006
24 -6.0317 2.05405
25 -5.8805 1.95709
26 -0.0423 0.00000
27 0.2921 0.00000
28 0.4053 0.00000
29 0.6041 0.00000
30 0.8871 0.00000
31 0.9515 0.00000
32 1.2683 0.00000
33 1.4490 0.00000
34 1.5198 0.00000
35 1.6664 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0088 2.00000
3 -23.6768 2.00000
4 -23.3373 2.00000
5 -14.0428 2.00000
6 -13.4526 2.00000
7 -12.5138 2.00000
8 -11.4880 2.00000
9 -10.6012 2.00000
10 -9.7993 2.00000
11 -9.6982 2.00000
12 -9.2662 2.00000
13 -8.8462 2.00000
14 -8.7983 2.00000
15 -8.4866 2.00000
16 -7.9661 2.00000
17 -7.9396 2.00000
18 -7.7469 2.00000
19 -7.1898 2.00000
20 -6.9659 2.00000
21 -6.7179 2.00000
22 -6.6362 2.00000
23 -6.3692 2.00006
24 -6.0328 2.05354
25 -5.8737 1.93592
26 -0.0528 0.00000
27 0.1224 0.00000
28 0.5607 0.00000
29 0.5923 0.00000
30 0.7069 0.00000
31 1.0409 0.00000
32 1.3541 0.00000
33 1.4002 0.00000
34 1.5522 0.00000
35 1.7535 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0089 2.00000
3 -23.6769 2.00000
4 -23.3372 2.00000
5 -14.0435 2.00000
6 -13.4523 2.00000
7 -12.5120 2.00000
8 -11.4877 2.00000
9 -10.6056 2.00000
10 -9.8020 2.00000
11 -9.6903 2.00000
12 -9.2669 2.00000
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14 -8.8004 2.00000
15 -8.4846 2.00000
16 -7.9627 2.00000
17 -7.9401 2.00000
18 -7.7459 2.00000
19 -7.1897 2.00000
20 -6.9697 2.00000
21 -6.7152 2.00000
22 -6.6408 2.00000
23 -6.3665 2.00006
24 -6.0330 2.05343
25 -5.8774 1.94774
26 -0.1002 0.00000
27 0.1218 0.00000
28 0.5686 0.00000
29 0.6402 0.00000
30 0.7454 0.00000
31 1.0989 0.00000
32 1.2908 0.00000
33 1.4917 0.00000
34 1.6575 0.00000
35 1.6740 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2189 2.00000
2 -24.0088 2.00000
3 -23.6770 2.00000
4 -23.3372 2.00000
5 -14.0428 2.00000
6 -13.4526 2.00000
7 -12.5140 2.00000
8 -11.4873 2.00000
9 -10.6012 2.00000
10 -9.7988 2.00000
11 -9.6971 2.00000
12 -9.2673 2.00000
13 -8.8460 2.00000
14 -8.8004 2.00000
15 -8.4862 2.00000
16 -7.9658 2.00000
17 -7.9389 2.00000
18 -7.7453 2.00000
19 -7.1907 2.00000
20 -6.9667 2.00000
21 -6.7164 2.00000
22 -6.6397 2.00000
23 -6.3695 2.00006
24 -6.0310 2.05434
25 -5.8764 1.94470
26 0.0233 0.00000
27 0.3221 0.00000
28 0.4541 0.00000
29 0.6798 0.00000
30 0.7472 0.00000
31 0.9477 0.00000
32 1.2638 0.00000
33 1.2891 0.00000
34 1.4436 0.00000
35 1.5348 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0088 2.00000
3 -23.6768 2.00000
4 -23.3372 2.00000
5 -14.0428 2.00000
6 -13.4525 2.00000
7 -12.5138 2.00000
8 -11.4877 2.00000
9 -10.6010 2.00000
10 -9.7995 2.00000
11 -9.6981 2.00000
12 -9.2663 2.00000
13 -8.8463 2.00000
14 -8.7982 2.00000
15 -8.4870 2.00000
16 -7.9659 2.00000
17 -7.9394 2.00000
18 -7.7468 2.00000
19 -7.1890 2.00000
20 -6.9662 2.00000
21 -6.7180 2.00000
22 -6.6362 2.00000
23 -6.3696 2.00006
24 -6.0325 2.05369
25 -5.8735 1.93551
26 -0.0449 0.00000
27 0.1371 0.00000
28 0.5712 0.00000
29 0.7075 0.00000
30 0.8392 0.00000
31 1.0366 0.00000
32 1.1739 0.00000
33 1.3011 0.00000
34 1.4589 0.00000
35 1.5623 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0088 2.00000
3 -23.6769 2.00000
4 -23.3372 2.00000
5 -14.0436 2.00000
6 -13.4524 2.00000
7 -12.5123 2.00000
8 -11.4872 2.00000
9 -10.6055 2.00000
10 -9.8015 2.00000
11 -9.6893 2.00000
12 -9.2680 2.00000
13 -8.8474 2.00000
14 -8.8025 2.00000
15 -8.4840 2.00000
16 -7.9615 2.00000
17 -7.9405 2.00000
18 -7.7442 2.00000
19 -7.1903 2.00000
20 -6.9705 2.00000
21 -6.7136 2.00000
22 -6.6446 2.00000
23 -6.3666 2.00006
24 -6.0309 2.05439
25 -5.8806 1.95731
26 -0.0395 0.00000
27 0.3074 0.00000
28 0.5009 0.00000
29 0.7008 0.00000
30 0.8667 0.00000
31 0.9799 0.00000
32 1.1255 0.00000
33 1.3338 0.00000
34 1.5136 0.00000
35 1.5959 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2185 2.00000
2 -24.0085 2.00000
3 -23.6765 2.00000
4 -23.3368 2.00000
5 -14.0426 2.00000
6 -13.4524 2.00000
7 -12.5138 2.00000
8 -11.4869 2.00000
9 -10.6008 2.00000
10 -9.7988 2.00000
11 -9.6967 2.00000
12 -9.2671 2.00000
13 -8.8456 2.00000
14 -8.8001 2.00000
15 -8.4859 2.00000
16 -7.9654 2.00000
17 -7.9383 2.00000
18 -7.7447 2.00000
19 -7.1893 2.00000
20 -6.9663 2.00000
21 -6.7158 2.00000
22 -6.6391 2.00000
23 -6.3695 2.00006
24 -6.0297 2.05491
25 -5.8762 1.94419
26 0.0348 0.00000
27 0.3028 0.00000
28 0.4771 0.00000
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30 0.9723 0.00000
31 1.0193 0.00000
32 1.1393 0.00000
33 1.2110 0.00000
34 1.3367 0.00000
35 1.6043 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
13.678 -16.759 -0.044 -0.025 0.007 0.055 0.032 -0.009
-16.759 20.564 0.056 0.032 -0.009 -0.070 -0.040 0.011
-0.044 0.056 -10.261 0.010 -0.050 12.676 -0.014 0.067
-0.025 0.032 0.010 -10.240 0.048 -0.014 12.648 -0.064
0.007 -0.009 -0.050 0.048 -10.344 0.067 -0.064 12.787
0.055 -0.070 12.676 -0.014 0.067 -15.579 0.018 -0.091
0.032 -0.040 -0.014 12.648 -0.064 0.018 -15.541 0.087
-0.009 0.011 0.067 -0.064 12.787 -0.091 0.087 -15.729
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.155 0.086 -0.025 0.063 0.035 -0.011
0.571 0.140 0.143 0.082 -0.024 0.028 0.016 -0.005
0.155 0.143 2.291 -0.023 0.102 0.297 -0.014 0.070
0.086 0.082 -0.023 2.266 -0.092 -0.014 0.271 -0.066
-0.025 -0.024 0.102 -0.092 2.457 0.070 -0.066 0.411
0.063 0.028 0.297 -0.014 0.070 0.043 -0.005 0.020
0.035 0.016 -0.014 0.271 -0.066 -0.005 0.037 -0.018
-0.011 -0.005 0.070 -0.066 0.411 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 478.71793 1120.85662 -612.25622 -34.00434 -108.84089 -453.48802
Hartree 1187.95679 1506.22835 262.72501 -44.26533 -65.06078 -319.54777
E(xc) -204.29902 -203.41995 -204.60941 0.11751 -0.10692 -0.30479
Local -2253.11524 -3170.30129 -246.77530 86.32376 167.23717 761.70130
n-local 16.73597 16.03276 17.12715 0.66646 -1.35912 -0.08389
augment 7.63797 5.98923 8.02687 -0.62816 0.53556 0.45016
Kinetic 756.29746 714.79916 765.27272 -8.04498 7.76986 10.94814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5350862 -2.2820814 -2.9561236 0.1649190 0.1748784 -0.3248580
in kB -4.0616576 -3.6562992 -4.7362343 0.2642296 0.2801863 -0.5204801
external PRESSURE = -4.1513970 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.558E+02 0.189E+03 0.820E+02 0.587E+02 -.206E+03 -.924E+02 -.301E+01 0.179E+02 0.104E+02 -.329E-04 -.320E-03 0.692E-04
-.819E+02 -.707E+02 -.614E+01 0.696E+02 0.700E+02 0.217E+02 0.125E+02 0.727E+00 -.157E+02 0.356E-03 0.182E-03 -.219E-03
0.843E+02 0.675E+02 -.150E+03 -.850E+02 -.707E+02 0.163E+03 0.591E+00 0.336E+01 -.126E+02 -.132E-03 -.190E-03 0.336E-03
0.165E+03 -.944E+02 0.104E+03 -.196E+03 0.767E+02 -.122E+03 0.302E+02 0.176E+02 0.173E+02 0.113E-04 -.497E-04 0.363E-03
0.906E+02 0.159E+03 -.783E+01 -.928E+02 -.161E+03 0.766E+01 0.229E+01 0.201E+01 0.603E-01 -.314E-03 -.798E-04 0.326E-03
-.166E+03 0.606E+02 0.552E+02 0.169E+03 -.610E+02 -.560E+02 -.306E+01 0.379E+00 0.862E+00 0.332E-03 -.150E-05 -.200E-04
0.525E+02 -.775E+02 -.148E+03 -.530E+02 0.807E+02 0.151E+03 0.443E+00 -.344E+01 -.246E+01 -.142E-05 -.111E-03 0.232E-03
-.540E+02 -.146E+03 0.622E+02 0.542E+02 0.149E+03 -.632E+02 -.350E+00 -.279E+01 0.100E+01 0.421E-05 0.231E-03 -.429E-04
0.478E+01 0.412E+02 -.316E+02 -.459E+01 -.434E+02 0.336E+02 -.226E+00 0.232E+01 -.209E+01 -.200E-04 -.271E-04 0.360E-04
0.382E+02 0.235E+02 0.313E+02 -.404E+02 -.241E+02 -.334E+02 0.218E+01 0.490E+00 0.221E+01 0.172E-04 -.140E-04 0.388E-04
-.272E+02 0.111E+02 0.469E+02 0.282E+02 -.114E+02 -.498E+02 -.100E+01 0.247E+00 0.299E+01 0.242E-04 -.814E-05 -.285E-04
-.437E+02 0.152E+02 -.247E+02 0.459E+02 -.159E+02 0.268E+02 -.227E+01 0.608E+00 -.211E+01 0.242E-04 0.144E-04 0.124E-04
0.378E+02 -.833E+01 -.388E+02 -.404E+02 0.840E+01 0.408E+02 0.255E+01 -.727E-01 -.194E+01 0.146E-04 -.526E-05 0.311E-04
-.211E+02 -.295E+02 -.402E+02 0.236E+02 0.310E+02 0.414E+02 -.246E+01 -.153E+01 -.122E+01 -.238E-04 0.215E-04 0.489E-04
0.502E+01 -.388E+02 -.140E+02 -.685E+01 0.405E+02 0.157E+02 0.189E+01 -.147E+01 -.187E+01 -.765E-06 0.600E-04 0.126E-04
0.176E+01 -.178E+02 0.445E+02 -.262E+01 0.181E+02 -.475E+02 0.823E+00 -.326E+00 0.299E+01 -.410E-05 0.373E-04 -.238E-04
-.371E+02 -.251E+02 0.182E+01 0.402E+02 0.263E+02 -.140E+01 -.294E+01 -.112E+01 -.336E+00 -.364E-04 0.315E-06 -.534E-05
-.269E+02 -.867E+02 0.338E+02 0.314E+02 0.935E+02 -.362E+02 -.444E+01 -.666E+01 0.233E+01 0.459E-04 0.538E-04 0.232E-04
-----------------------------------------------------------------------------------------------
-.337E+02 -.282E+02 0.188E+00 0.426E-13 0.000E+00 0.142E-13 0.337E+02 0.282E+02 -.189E+00 0.264E-03 -.207E-03 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73789 2.38234 4.87040 -0.105091 -0.014204 0.074963
5.45736 4.96311 4.90104 0.109691 0.086543 -0.115174
2.90713 3.62356 6.44977 -0.048094 0.103718 0.101282
2.09798 5.90325 5.19947 -0.117265 -0.056409 -0.001999
3.28617 2.25826 5.64589 0.031706 -0.039601 -0.104497
5.97902 3.42701 4.64542 0.138893 -0.035713 -0.027320
2.52386 5.21153 6.63958 -0.054998 -0.169492 0.168362
5.57119 6.52309 4.38157 -0.144171 -0.080311 0.080608
3.39058 1.14418 6.63936 -0.034014 0.093049 -0.114669
2.24845 2.00858 4.60182 0.039542 -0.081483 0.070600
6.45579 3.31110 3.23820 0.014665 -0.081428 0.027887
7.05200 3.13530 5.63915 -0.014312 -0.032803 -0.066424
1.34534 5.24379 7.53932 -0.033234 -0.006908 0.031959
3.68649 5.94365 7.21438 0.003697 -0.038145 0.046804
4.60776 7.25153 5.25895 0.066243 0.241135 -0.091735
5.17203 6.67339 2.95222 -0.032804 -0.053058 -0.018871
6.95027 7.04937 4.54403 0.079858 0.058720 0.075469
2.63152 6.67213 4.95002 0.099688 0.106392 -0.137245
-----------------------------------------------------------------------------------
total drift: -0.002190 0.002529 -0.000068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3230981148 eV
energy without entropy= -90.3466442467 energy(sigma->0) = -90.33094683
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.214
2 1.236 2.973 0.005 4.214
3 1.232 2.986 0.004 4.222
4 1.246 2.946 0.011 4.203
5 0.671 0.953 0.309 1.932
6 0.672 0.960 0.309 1.941
7 0.674 0.962 0.300 1.936
8 0.688 0.981 0.205 1.874
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.74 1.15 26.07
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): 161.846
User time (sec): 160.938
System time (sec): 0.908
Elapsed time (sec): 162.320
Maximum memory used (kb): 889300.
Average memory used (kb): N/A
Minor page faults: 160832
Major page faults: 0
Voluntary context switches: 5446