./iterations/neb0_image07_iter91_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 00:43:16
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 0.471 0.221 0.490- 5 1.65 6 1.65
2 0.556 0.464 0.403- 6 1.64 8 1.64
3 0.327 0.353 0.680- 7 1.65 5 1.65
4 0.370 0.586 0.547- 7 1.65 8 1.66
5 0.331 0.223 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.600 0.313 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.678- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.453- 16 1.49 17 1.50 2 1.64 4 1.66
9 0.327 0.100 0.662- 5 1.49
10 0.216 0.231 0.482- 5 1.50
11 0.660 0.256 0.322- 6 1.48
12 0.694 0.321 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.569 0.804- 7 1.48
15 0.352 0.821 0.426- 18 0.75
16 0.483 0.683 0.325- 8 1.49
17 0.606 0.683 0.536- 8 1.50
18 0.309 0.779 0.472- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470562750 0.221151500 0.489845950
0.556063440 0.464286440 0.402877700
0.326992760 0.353304760 0.679890360
0.369631450 0.586220410 0.547217130
0.331315800 0.223487850 0.577637370
0.600106670 0.312572660 0.445026740
0.298422440 0.515641360 0.677905120
0.503805410 0.610947010 0.453199850
0.326825530 0.100345860 0.661753310
0.215871740 0.231012940 0.482412130
0.659860660 0.255960340 0.322102900
0.693755640 0.321050430 0.560318130
0.152204890 0.541037700 0.668140760
0.354898420 0.569239340 0.804292560
0.352000830 0.821151810 0.426391710
0.483225150 0.682742070 0.324500430
0.605849530 0.683209030 0.535779190
0.308693020 0.779156480 0.471766600
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)
0.47056275 0.22115150 0.48984595
0.55606344 0.46428644 0.40287770
0.32699276 0.35330476 0.67989036
0.36963145 0.58622041 0.54721713
0.33131580 0.22348785 0.57763737
0.60010667 0.31257266 0.44502674
0.29842244 0.51564136 0.67790512
0.50380541 0.61094701 0.45319985
0.32682553 0.10034586 0.66175331
0.21587174 0.23101294 0.48241213
0.65986066 0.25596034 0.32210290
0.69375564 0.32105043 0.56031813
0.15220489 0.54103770 0.66814076
0.35489842 0.56923934 0.80429256
0.35200083 0.82115181 0.42639171
0.48322515 0.68274207 0.32450043
0.60584953 0.68320903 0.53577919
0.30869302 0.77915648 0.47176660
position of ions in cartesian coordinates (Angst):
4.70562750 2.21151500 4.89845950
5.56063440 4.64286440 4.02877700
3.26992760 3.53304760 6.79890360
3.69631450 5.86220410 5.47217130
3.31315800 2.23487850 5.77637370
6.00106670 3.12572660 4.45026740
2.98422440 5.15641360 6.77905120
5.03805410 6.10947010 4.53199850
3.26825530 1.00345860 6.61753310
2.15871740 2.31012940 4.82412130
6.59860660 2.55960340 3.22102900
6.93755640 3.21050430 5.60318130
1.52204890 5.41037700 6.68140760
3.54898420 5.69239340 8.04292560
3.52000830 8.21151810 4.26391710
4.83225150 6.82742070 3.24500430
6.05849530 6.83209030 5.35779190
3.08693020 7.79156480 4.71766600
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
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) : 0.3764536E+03 (-0.1427460E+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 = 1105.85668294
-Hartree energ DENC = -2897.20557081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29488480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00256476
eigenvalues EBANDS = -265.21463495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.45361520 eV
energy without entropy = 376.45617997 energy(sigma->0) = 376.45447012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3730491E+03 (-0.3610490E+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 = 1105.85668294
-Hartree energ DENC = -2897.20557081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29488480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00638543
eigenvalues EBANDS = -638.27271022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.40449013 eV
energy without entropy = 3.39810469 energy(sigma->0) = 3.40236165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9972970E+02 (-0.9939942E+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 = 1105.85668294
-Hartree energ DENC = -2897.20557081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29488480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01516724
eigenvalues EBANDS = -738.01119552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.32521337 eV
energy without entropy = -96.34038061 energy(sigma->0) = -96.33026911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4535643E+01 (-0.4524911E+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 = 1105.85668294
-Hartree energ DENC = -2897.20557081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29488480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02031810
eigenvalues EBANDS = -742.55198897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.86085595 eV
energy without entropy = -100.88117405 energy(sigma->0) = -100.86762865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9115931E-01 (-0.9112134E-01)
number of electron 50.0000065 magnetization
augmentation part 2.6957813 magnetization
Broyden mixing:
rms(total) = 0.22609E+01 rms(broyden)= 0.22601E+01
rms(prec ) = 0.27632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -2897.20557081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29488480
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01994397
eigenvalues EBANDS = -742.64277415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95201526 eV
energy without entropy = -100.97195923 energy(sigma->0) = -100.95866325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8589044E+01 (-0.3070415E+01)
number of electron 50.0000056 magnetization
augmentation part 2.1278930 magnetization
Broyden mixing:
rms(total) = 0.11839E+01 rms(broyden)= 0.11835E+01
rms(prec ) = 0.13161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -2998.88419450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05811958
PAW double counting = 3145.84341518 -3084.22259179
entropy T*S EENTRO = 0.01929277
eigenvalues EBANDS = -637.66884652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36297114 eV
energy without entropy = -92.38226391 energy(sigma->0) = -92.36940206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8578569E+00 (-0.1662864E+00)
number of electron 50.0000055 magnetization
augmentation part 2.0413974 magnetization
Broyden mixing:
rms(total) = 0.48072E+00 rms(broyden)= 0.48065E+00
rms(prec ) = 0.58556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1141 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3025.33971598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20130227
PAW double counting = 4844.35848539 -4782.85805684
entropy T*S EENTRO = 0.01659873
eigenvalues EBANDS = -612.37556198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50511427 eV
energy without entropy = -91.52171300 energy(sigma->0) = -91.51064718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3806687E+00 (-0.5632695E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0611164 magnetization
Broyden mixing:
rms(total) = 0.16244E+00 rms(broyden)= 0.16243E+00
rms(prec ) = 0.22261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1845 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3041.14678654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49198717
PAW double counting = 5605.00678847 -5543.51443854
entropy T*S EENTRO = 0.01487687
eigenvalues EBANDS = -597.46870716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12444560 eV
energy without entropy = -91.13932247 energy(sigma->0) = -91.12940455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8395959E-01 (-0.1317370E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0626792 magnetization
Broyden mixing:
rms(total) = 0.42583E-01 rms(broyden)= 0.42562E-01
rms(prec ) = 0.86433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
2.4647 1.0934 1.0934 1.7071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3057.10047592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48818034
PAW double counting = 5900.84907527 -5839.41094681
entropy T*S EENTRO = 0.01476962
eigenvalues EBANDS = -582.37292264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04048601 eV
energy without entropy = -91.05525563 energy(sigma->0) = -91.04540922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9445843E-02 (-0.4675810E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0522768 magnetization
Broyden mixing:
rms(total) = 0.30583E-01 rms(broyden)= 0.30570E-01
rms(prec ) = 0.53350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
2.4616 2.4616 0.9349 1.1401 1.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3067.37003273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89241213
PAW double counting = 5915.99591493 -5854.57177300
entropy T*S EENTRO = 0.01495933
eigenvalues EBANDS = -572.48435495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03104017 eV
energy without entropy = -91.04599949 energy(sigma->0) = -91.03602661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4564972E-02 (-0.1178764E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0589428 magnetization
Broyden mixing:
rms(total) = 0.13694E-01 rms(broyden)= 0.13687E-01
rms(prec ) = 0.29568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
2.8002 2.1404 1.7654 0.9341 1.1428 1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3068.51193922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79529624
PAW double counting = 5830.53748565 -5769.06767647
entropy T*S EENTRO = 0.01484032
eigenvalues EBANDS = -571.29544580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03560514 eV
energy without entropy = -91.05044546 energy(sigma->0) = -91.04055191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3244439E-02 (-0.3635108E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0611412 magnetization
Broyden mixing:
rms(total) = 0.14548E-01 rms(broyden)= 0.14546E-01
rms(prec ) = 0.22460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7482
3.4508 2.6535 1.8289 1.0172 1.0172 1.1351 1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3071.29499647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87633741
PAW double counting = 5843.35518760 -5781.87750471
entropy T*S EENTRO = 0.01482170
eigenvalues EBANDS = -568.60452924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03884958 eV
energy without entropy = -91.05367127 energy(sigma->0) = -91.04379014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3674930E-02 (-0.2591951E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0568432 magnetization
Broyden mixing:
rms(total) = 0.54516E-02 rms(broyden)= 0.54448E-02
rms(prec ) = 0.98873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8019
4.2672 2.5468 2.2261 1.1282 1.1282 1.0250 1.0250 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3072.99865530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90267454
PAW double counting = 5848.99370020 -5787.52114739
entropy T*S EENTRO = 0.01487773
eigenvalues EBANDS = -566.92580842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04252451 eV
energy without entropy = -91.05740224 energy(sigma->0) = -91.04748375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2558593E-02 (-0.6083702E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0561327 magnetization
Broyden mixing:
rms(total) = 0.57054E-02 rms(broyden)= 0.57045E-02
rms(prec ) = 0.80467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
5.2893 2.6295 2.4353 1.5300 0.9163 1.0864 1.0864 1.0373 1.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.80274235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92503796
PAW double counting = 5859.92230829 -5798.45123679
entropy T*S EENTRO = 0.01487216
eigenvalues EBANDS = -566.14515651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04508310 eV
energy without entropy = -91.05995526 energy(sigma->0) = -91.05004049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2585225E-02 (-0.3085726E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0566131 magnetization
Broyden mixing:
rms(total) = 0.32522E-02 rms(broyden)= 0.32518E-02
rms(prec ) = 0.45593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
6.3338 2.7910 2.4275 2.0624 1.1041 1.1041 0.9476 0.9476 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.98276684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92115819
PAW double counting = 5856.52521753 -5795.05499823
entropy T*S EENTRO = 0.01487046
eigenvalues EBANDS = -565.96298356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04766833 eV
energy without entropy = -91.06253878 energy(sigma->0) = -91.05262514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1025372E-02 (-0.3396220E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0582247 magnetization
Broyden mixing:
rms(total) = 0.26460E-02 rms(broyden)= 0.26440E-02
rms(prec ) = 0.34792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0490
6.7444 3.3128 2.5938 2.0022 1.4824 1.1372 1.1372 1.1437 1.1437 0.9209
0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.77324844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90381374
PAW double counting = 5849.08430727 -5787.61098960
entropy T*S EENTRO = 0.01485726
eigenvalues EBANDS = -566.15926806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04869370 eV
energy without entropy = -91.06355096 energy(sigma->0) = -91.05364612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5635650E-03 (-0.1135777E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0576401 magnetization
Broyden mixing:
rms(total) = 0.10223E-02 rms(broyden)= 0.10212E-02
rms(prec ) = 0.13358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0287
7.1475 3.5972 2.6267 2.1346 1.8134 1.1087 1.1087 1.1105 1.1105 0.9191
0.9191 0.7484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.82812074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90689656
PAW double counting = 5852.40869525 -5790.93641476
entropy T*S EENTRO = 0.01485538
eigenvalues EBANDS = -566.10700308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04925726 eV
energy without entropy = -91.06411265 energy(sigma->0) = -91.05420906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1351194E-03 (-0.2009221E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0575430 magnetization
Broyden mixing:
rms(total) = 0.72553E-03 rms(broyden)= 0.72543E-03
rms(prec ) = 0.95557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0834
7.5069 4.0861 2.5957 2.4227 1.9595 1.1419 1.1419 1.1654 1.1654 1.0231
1.0231 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.80984019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90632955
PAW double counting = 5852.79402355 -5791.32168363
entropy T*S EENTRO = 0.01485943
eigenvalues EBANDS = -566.12491523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04939238 eV
energy without entropy = -91.06425181 energy(sigma->0) = -91.05434552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.9967725E-04 (-0.2365109E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0573774 magnetization
Broyden mixing:
rms(total) = 0.40746E-03 rms(broyden)= 0.40674E-03
rms(prec ) = 0.55304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0152
7.6085 4.2462 2.5995 2.5995 1.8220 1.1474 1.1474 1.3381 1.1669 1.1669
0.9186 0.9186 0.9094 0.6237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.79442969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90600813
PAW double counting = 5852.91380854 -5791.44169643
entropy T*S EENTRO = 0.01486710
eigenvalues EBANDS = -566.13988384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04949206 eV
energy without entropy = -91.06435916 energy(sigma->0) = -91.05444776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1884502E-04 (-0.5240097E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0574563 magnetization
Broyden mixing:
rms(total) = 0.45430E-03 rms(broyden)= 0.45423E-03
rms(prec ) = 0.57950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
7.7398 4.5182 2.6188 2.6188 1.6781 1.6781 0.9728 0.9728 1.1140 1.1140
1.0377 1.0377 0.9388 0.9388 0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.77629097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90484923
PAW double counting = 5852.58108337 -5791.10873976
entropy T*S EENTRO = 0.01486385
eigenvalues EBANDS = -566.15711076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04951090 eV
energy without entropy = -91.06437475 energy(sigma->0) = -91.05446552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1060683E-04 (-0.2012467E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0575186 magnetization
Broyden mixing:
rms(total) = 0.24388E-03 rms(broyden)= 0.24376E-03
rms(prec ) = 0.30962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
7.8739 4.7943 2.7488 2.7488 1.9806 1.9806 1.0511 1.0511 1.0692 1.0692
1.1104 1.1104 0.9215 0.9215 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.77470043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90471647
PAW double counting = 5852.65683460 -5791.18442766
entropy T*S EENTRO = 0.01486042
eigenvalues EBANDS = -566.15863903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04952151 eV
energy without entropy = -91.06438193 energy(sigma->0) = -91.05447498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1180336E-04 (-0.2628848E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0574942 magnetization
Broyden mixing:
rms(total) = 0.11321E-03 rms(broyden)= 0.11299E-03
rms(prec ) = 0.13520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0045
7.9478 4.9924 2.9304 2.6576 2.2141 2.0347 1.0601 1.0601 1.1268 1.1268
1.1523 1.1523 0.9549 0.9549 0.9777 0.9777 0.7565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.78544127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90534688
PAW double counting = 5852.97922312 -5791.50696604
entropy T*S EENTRO = 0.01485977
eigenvalues EBANDS = -566.14838990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04953331 eV
energy without entropy = -91.06439308 energy(sigma->0) = -91.05448657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1610479E-05 (-0.5550053E-07)
number of electron 50.0000055 magnetization
augmentation part 2.0574942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.85668294
-Hartree energ DENC = -3073.78709053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90546001
PAW double counting = 5852.92414797 -5791.45189878
entropy T*S EENTRO = 0.01486012
eigenvalues EBANDS = -566.14684784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04953493 eV
energy without entropy = -91.06439504 energy(sigma->0) = -91.05448830
--------------------------------------------------------------------------------------------------------
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 -79.6836 2 -79.6412 3 -79.7136 4 -79.7526 5 -93.1670
6 -93.0808 7 -93.1906 8 -93.1897 9 -39.6679 10 -39.6348
11 -39.6847 12 -39.6564 13 -39.7243 14 -39.7208 15 -40.3721
16 -39.6716 17 -39.6663 18 -40.4599
E-fermi : -5.7271 XC(G=0): -2.5816 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3126 2.00000
2 -23.7902 2.00000
3 -23.7665 2.00000
4 -23.2241 2.00000
5 -14.2720 2.00000
6 -13.0676 2.00000
7 -12.9955 2.00000
8 -11.0413 2.00000
9 -10.4421 2.00000
10 -9.8915 2.00000
11 -9.5677 2.00000
12 -9.2612 2.00000
13 -9.1387 2.00000
14 -8.9225 2.00000
15 -8.5564 2.00000
16 -8.4758 2.00000
17 -8.0153 2.00000
18 -7.6346 2.00000
19 -7.5937 2.00000
20 -7.1421 2.00000
21 -6.9442 2.00000
22 -6.7272 2.00000
23 -6.1976 2.00436
24 -6.1871 2.00540
25 -5.8908 1.98931
26 0.1564 0.00000
27 0.3285 0.00000
28 0.4401 0.00000
29 0.6055 0.00000
30 0.8049 0.00000
31 1.3131 0.00000
32 1.4371 0.00000
33 1.4790 0.00000
34 1.5719 0.00000
35 1.7187 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7907 2.00000
3 -23.7670 2.00000
4 -23.2247 2.00000
5 -14.2721 2.00000
6 -13.0681 2.00000
7 -12.9958 2.00000
8 -11.0419 2.00000
9 -10.4412 2.00000
10 -9.8917 2.00000
11 -9.5689 2.00000
12 -9.2617 2.00000
13 -9.1398 2.00000
14 -8.9226 2.00000
15 -8.5565 2.00000
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17 -8.0157 2.00000
18 -7.6354 2.00000
19 -7.5948 2.00000
20 -7.1431 2.00000
21 -6.9451 2.00000
22 -6.7285 2.00000
23 -6.1966 2.00446
24 -6.1856 2.00556
25 -5.8970 2.00324
26 0.2599 0.00000
27 0.3782 0.00000
28 0.4706 0.00000
29 0.6528 0.00000
30 0.7857 0.00000
31 0.9578 0.00000
32 1.3680 0.00000
33 1.5329 0.00000
34 1.5798 0.00000
35 1.7273 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7907 2.00000
3 -23.7671 2.00000
4 -23.2246 2.00000
5 -14.2713 2.00000
6 -13.0704 2.00000
7 -12.9959 2.00000
8 -11.0393 2.00000
9 -10.4209 2.00000
10 -9.9103 2.00000
11 -9.5824 2.00000
12 -9.2861 2.00000
13 -9.1381 2.00000
14 -8.9194 2.00000
15 -8.5109 2.00000
16 -8.4680 2.00000
17 -8.0397 2.00000
18 -7.6225 2.00000
19 -7.5943 2.00000
20 -7.1469 2.00000
21 -6.9390 2.00000
22 -6.7435 2.00000
23 -6.2087 2.00346
24 -6.1867 2.00544
25 -5.8853 1.97529
26 0.2266 0.00000
27 0.4233 0.00000
28 0.4841 0.00000
29 0.6143 0.00000
30 0.8890 0.00000
31 1.1747 0.00000
32 1.2670 0.00000
33 1.5009 0.00000
34 1.5661 0.00000
35 1.6972 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7908 2.00000
3 -23.7670 2.00000
4 -23.2246 2.00000
5 -14.2722 2.00000
6 -13.0679 2.00000
7 -12.9958 2.00000
8 -11.0419 2.00000
9 -10.4421 2.00000
10 -9.8920 2.00000
11 -9.5681 2.00000
12 -9.2617 2.00000
13 -9.1396 2.00000
14 -8.9230 2.00000
15 -8.5570 2.00000
16 -8.4752 2.00000
17 -8.0165 2.00000
18 -7.6353 2.00000
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20 -7.1435 2.00000
21 -6.9431 2.00000
22 -6.7283 2.00000
23 -6.1981 2.00432
24 -6.1892 2.00518
25 -5.8928 1.99386
26 0.2395 0.00000
27 0.3994 0.00000
28 0.5330 0.00000
29 0.5861 0.00000
30 0.7697 0.00000
31 0.8725 0.00000
32 1.3415 0.00000
33 1.5317 0.00000
34 1.6588 0.00000
35 1.7829 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7908 2.00000
3 -23.7669 2.00000
4 -23.2246 2.00000
5 -14.2712 2.00000
6 -13.0706 2.00000
7 -12.9959 2.00000
8 -11.0392 2.00000
9 -10.4197 2.00000
10 -9.9101 2.00000
11 -9.5833 2.00000
12 -9.2861 2.00000
13 -9.1388 2.00000
14 -8.9191 2.00000
15 -8.5101 2.00000
16 -8.4689 2.00000
17 -8.0396 2.00000
18 -7.6226 2.00000
19 -7.5944 2.00000
20 -7.1469 2.00000
21 -6.9394 2.00000
22 -6.7437 2.00000
23 -6.2079 2.00352
24 -6.1835 2.00581
25 -5.8908 1.98920
26 0.2996 0.00000
27 0.5189 0.00000
28 0.5609 0.00000
29 0.6548 0.00000
30 0.8942 0.00000
31 0.9469 0.00000
32 1.2745 0.00000
33 1.4295 0.00000
34 1.4483 0.00000
35 1.6040 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.7909 2.00000
3 -23.7670 2.00000
4 -23.2246 2.00000
5 -14.2713 2.00000
6 -13.0705 2.00000
7 -12.9958 2.00000
8 -11.0394 2.00000
9 -10.4206 2.00000
10 -9.9105 2.00000
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12 -9.2862 2.00000
13 -9.1387 2.00000
14 -8.9196 2.00000
15 -8.5108 2.00000
16 -8.4671 2.00000
17 -8.0403 2.00000
18 -7.6225 2.00000
19 -7.5942 2.00000
20 -7.1470 2.00000
21 -6.9374 2.00000
22 -6.7435 2.00000
23 -6.2087 2.00346
24 -6.1876 2.00534
25 -5.8863 1.97809
26 0.3105 0.00000
27 0.4139 0.00000
28 0.5547 0.00000
29 0.6609 0.00000
30 0.9364 0.00000
31 0.9761 0.00000
32 1.2237 0.00000
33 1.3739 0.00000
34 1.5723 0.00000
35 1.6653 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7906 2.00000
3 -23.7671 2.00000
4 -23.2247 2.00000
5 -14.2722 2.00000
6 -13.0680 2.00000
7 -12.9958 2.00000
8 -11.0419 2.00000
9 -10.4409 2.00000
10 -9.8918 2.00000
11 -9.5688 2.00000
12 -9.2617 2.00000
13 -9.1404 2.00000
14 -8.9227 2.00000
15 -8.5565 2.00000
16 -8.4755 2.00000
17 -8.0163 2.00000
18 -7.6354 2.00000
19 -7.5950 2.00000
20 -7.1436 2.00000
21 -6.9435 2.00000
22 -6.7284 2.00000
23 -6.1962 2.00449
24 -6.1868 2.00544
25 -5.8980 2.00544
26 0.2433 0.00000
27 0.4161 0.00000
28 0.5638 0.00000
29 0.6938 0.00000
30 0.8497 0.00000
31 1.0140 0.00000
32 1.2282 0.00000
33 1.3642 0.00000
34 1.5342 0.00000
35 1.6123 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3124 2.00000
2 -23.7904 2.00000
3 -23.7667 2.00000
4 -23.2242 2.00000
5 -14.2711 2.00000
6 -13.0704 2.00000
7 -12.9956 2.00000
8 -11.0388 2.00000
9 -10.4192 2.00000
10 -9.9098 2.00000
11 -9.5829 2.00000
12 -9.2857 2.00000
13 -9.1391 2.00000
14 -8.9189 2.00000
15 -8.5096 2.00000
16 -8.4675 2.00000
17 -8.0397 2.00000
18 -7.6220 2.00000
19 -7.5939 2.00000
20 -7.1466 2.00000
21 -6.9376 2.00000
22 -6.7430 2.00000
23 -6.2075 2.00355
24 -6.1840 2.00575
25 -5.8911 1.99003
26 0.3206 0.00000
27 0.4995 0.00000
28 0.5718 0.00000
29 0.6906 0.00000
30 0.9926 0.00000
31 1.1466 0.00000
32 1.2236 0.00000
33 1.2972 0.00000
34 1.5118 0.00000
35 1.5600 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
13.679 -16.760 -0.044 -0.020 0.005 0.055 0.026 -0.006
-16.760 20.566 0.056 0.026 -0.006 -0.070 -0.033 0.008
-0.044 0.056 -10.251 0.012 -0.038 12.664 -0.016 0.051
-0.020 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.005 -0.006 -0.038 0.062 -10.343 0.051 -0.083 12.786
0.055 -0.070 12.664 -0.016 0.051 -15.563 0.021 -0.068
0.026 -0.033 -0.016 12.663 -0.083 0.021 -15.562 0.111
-0.006 0.008 0.051 -0.083 12.786 -0.068 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.004 0.570 0.153 0.070 -0.017 0.062 0.029 -0.007
0.570 0.139 0.143 0.066 -0.016 0.029 0.013 -0.003
0.153 0.143 2.266 -0.029 0.076 0.282 -0.017 0.053
0.070 0.066 -0.029 2.287 -0.116 -0.017 0.286 -0.084
-0.017 -0.016 0.076 -0.116 2.452 0.053 -0.084 0.408
0.062 0.029 0.282 -0.017 0.053 0.039 -0.005 0.015
0.029 0.013 -0.017 0.286 -0.084 -0.005 0.042 -0.023
-0.007 -0.003 0.053 -0.084 0.408 0.015 -0.023 0.076
------------------------ 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 65.47330 1246.51142 -206.13017 -57.84755 -66.67736 -730.81280
Hartree 781.75203 1691.81985 600.21509 -50.48369 -45.79204 -475.07788
E(xc) -204.57291 -203.96112 -204.84207 -0.04349 -0.12400 -0.66133
Local -1425.88672 -3497.32277 -982.37920 110.04675 109.21223 1181.33984
n-local 13.89511 14.33370 16.19245 0.36143 0.21927 0.43995
augment 7.70552 6.92991 7.76844 -0.09736 0.06826 0.78120
Kinetic 751.20623 733.22470 757.38858 -3.70580 3.34891 24.54017
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8943737 -0.9312559 -4.2538262 -1.7697206 0.2552746 0.5491489
in kB -4.6372999 -1.4920370 -6.8153839 -2.8354062 0.4089952 0.8798340
external PRESSURE = -4.3149069 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
-----------------------------------------------------------------------------------------------
-.375E+02 0.194E+03 0.648E+02 0.394E+02 -.212E+03 -.732E+02 -.193E+01 0.180E+02 0.836E+01 -.405E-04 -.218E-03 0.703E-05
-.118E+03 -.406E+02 0.167E+03 0.120E+03 0.417E+02 -.187E+03 -.137E+01 -.112E+01 0.194E+02 -.137E-04 0.114E-03 0.140E-03
0.703E+02 0.673E+02 -.195E+03 -.655E+02 -.739E+02 0.215E+03 -.475E+01 0.654E+01 -.203E+02 -.194E-03 0.164E-03 -.371E-03
0.911E+02 -.145E+03 0.341E+01 -.103E+03 0.154E+03 -.105E+02 0.117E+02 -.849E+01 0.701E+01 0.369E-04 0.229E-03 0.152E-03
0.118E+03 0.140E+03 -.109E+02 -.121E+03 -.142E+03 0.107E+02 0.257E+01 0.208E+01 0.311E+00 0.159E-03 -.381E-03 -.381E-03
-.169E+03 0.787E+02 0.380E+02 0.173E+03 -.786E+02 -.382E+02 -.340E+01 -.130E+00 0.210E+00 -.169E-03 -.182E-03 0.376E-04
0.107E+03 -.859E+02 -.135E+03 -.109E+03 0.872E+02 0.138E+03 0.194E+01 -.135E+01 -.282E+01 0.322E-04 0.579E-03 -.181E-03
-.760E+02 -.158E+03 0.555E+02 0.793E+02 0.159E+03 -.571E+02 -.322E+01 -.183E+01 0.175E+01 -.268E-03 0.377E-04 0.166E-03
0.113E+02 0.420E+02 -.276E+02 -.114E+02 -.445E+02 0.293E+02 0.924E-01 0.262E+01 -.179E+01 -.485E-05 -.446E-04 -.286E-04
0.456E+02 0.142E+02 0.276E+02 -.479E+02 -.140E+02 -.295E+02 0.239E+01 -.145E+00 0.198E+01 0.159E-04 -.232E-04 0.685E-05
-.313E+02 0.234E+02 0.404E+02 0.327E+02 -.248E+02 -.431E+02 -.130E+01 0.119E+01 0.273E+01 -.279E-06 -.288E-04 -.116E-04
-.458E+02 0.700E+01 -.297E+02 0.478E+02 -.689E+01 0.322E+02 -.198E+01 -.191E+00 -.245E+01 0.549E-05 -.790E-05 0.108E-04
0.514E+02 -.149E+02 -.105E+02 -.545E+02 0.155E+02 0.103E+02 0.313E+01 -.541E+00 0.200E+00 0.124E-04 0.218E-04 0.212E-04
-.607E+01 -.230E+02 -.492E+02 0.733E+01 0.242E+02 0.519E+02 -.121E+01 -.114E+01 -.274E+01 -.636E-05 0.487E-04 -.516E-05
-.326E+00 -.306E+02 0.234E+02 0.288E+01 0.337E+02 -.264E+02 -.283E+01 -.281E+01 0.304E+01 0.466E-05 -.534E-05 0.403E-04
-.183E+01 -.309E+02 0.446E+02 0.122E+01 0.324E+02 -.472E+02 0.368E+00 -.151E+01 0.281E+01 -.405E-05 0.262E-04 0.779E-05
-.392E+02 -.330E+02 -.185E+02 0.412E+02 0.344E+02 0.202E+02 -.211E+01 -.152E+01 -.170E+01 -.434E-04 0.948E-05 0.138E-06
0.299E+02 -.167E+02 -.185E+01 -.329E+02 0.143E+02 0.478E+01 0.294E+01 0.283E+01 -.303E+01 0.365E-04 0.116E-05 0.258E-04
-----------------------------------------------------------------------------------------------
-.994E+00 -.125E+02 -.129E+02 0.711E-14 0.190E-12 -.533E-13 0.100E+01 0.125E+02 0.129E+02 -.441E-03 0.340E-03 -.363E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70563 2.21151 4.89846 0.015918 0.071978 -0.006216
5.56063 4.64286 4.02878 0.136304 -0.021363 0.046683
3.26993 3.53305 6.79890 0.004900 -0.072160 -0.156364
3.69631 5.86220 5.47217 0.107716 -0.063227 -0.050325
3.31316 2.23488 5.77637 -0.067382 -0.063916 0.034473
6.00107 3.12573 4.45027 -0.045021 -0.083982 0.008773
2.98422 5.15641 6.77905 0.068535 -0.038718 -0.082944
5.03805 6.10947 4.53200 0.084931 -0.099833 0.077907
3.26826 1.00346 6.61753 0.007102 0.105074 -0.081450
2.15872 2.31013 4.82412 0.101368 -0.013424 0.091991
6.59861 2.55960 3.22103 0.060386 -0.231736 0.039821
6.93756 3.21050 5.60318 0.093243 -0.078583 0.009723
1.52205 5.41038 6.68141 0.002358 0.009725 -0.041542
3.54898 5.69239 8.04293 0.044982 0.064619 -0.003263
3.52001 8.21152 4.26392 -0.268050 0.255728 0.048614
4.83225 6.82742 3.24500 -0.234955 -0.007513 0.195950
6.05850 6.83209 5.35779 -0.078546 -0.124057 -0.029667
3.08693 7.79156 4.71767 -0.033787 0.391385 -0.102165
-----------------------------------------------------------------------------------
total drift: 0.007483 -0.004194 0.011828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0495349253 eV
energy without entropy= -91.0643950411 energy(sigma->0) = -91.05448830
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.970 0.005 4.211
2 1.237 2.980 0.005 4.223
3 1.239 2.964 0.005 4.208
4 1.234 2.974 0.005 4.213
5 0.672 0.949 0.299 1.919
6 0.674 0.962 0.309 1.944
7 0.672 0.954 0.303 1.929
8 0.672 0.949 0.302 1.923
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.279
User time (sec): 160.423
System time (sec): 0.856
Elapsed time (sec): 161.462
Maximum memory used (kb): 886432.
Average memory used (kb): N/A
Minor page faults: 177343
Major page faults: 0
Voluntary context switches: 3768