./iterations/neb0_image07_iter3_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:35:20
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 0.223 0.490- 6 1.62 5 1.66
2 0.564 0.457 0.389- 8 1.60 6 1.68
3 0.329 0.356 0.670- 5 1.57 7 1.67
4 0.343 0.606 0.561- 7 1.69 8 2.14
5 0.333 0.227 0.581- 9 1.48 10 1.48 3 1.57 1 1.66
6 0.604 0.303 0.442- 11 1.48 12 1.48 1 1.62 2 1.68
7 0.283 0.516 0.691- 14 1.46 13 1.46 3 1.67 4 1.69
8 0.513 0.603 0.431- 17 1.43 16 1.52 2 1.60 4 2.14
9 0.337 0.111 0.674- 5 1.48
10 0.217 0.221 0.489- 5 1.48
11 0.663 0.232 0.327- 6 1.48
12 0.699 0.317 0.555- 6 1.48
13 0.137 0.520 0.685- 7 1.46
14 0.345 0.561 0.815- 7 1.46
15 0.337 0.842 0.395-
16 0.525 0.685 0.303- 8 1.52
17 0.596 0.671 0.525- 8 1.43
18 0.314 0.820 0.511-
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)
0.471462910 0.223311500 0.489514760
0.563992420 0.457382050 0.388618270
0.328975110 0.356288300 0.669871400
0.343256210 0.606139920 0.560955770
0.333498130 0.226639200 0.581253350
0.603696370 0.303128200 0.442270850
0.283299440 0.515986990 0.690612500
0.513127220 0.603223210 0.430570170
0.336624620 0.111393940 0.673812970
0.217251980 0.220819940 0.489059940
0.662542340 0.231772150 0.327101320
0.698946730 0.316793530 0.554870700
0.137420710 0.519807470 0.684620570
0.344778240 0.561174900 0.814739260
0.336773850 0.841502620 0.394561430
0.524858720 0.685223170 0.302751680
0.595650670 0.671466730 0.525149460
0.313930470 0.820464140 0.510723610
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)
0.47146291 0.22331150 0.48951476
0.56399242 0.45738205 0.38861827
0.32897511 0.35628830 0.66987140
0.34325621 0.60613992 0.56095577
0.33349813 0.22663920 0.58125335
0.60369637 0.30312820 0.44227085
0.28329944 0.51598699 0.69061250
0.51312722 0.60322321 0.43057017
0.33662462 0.11139394 0.67381297
0.21725198 0.22081994 0.48905994
0.66254234 0.23177215 0.32710132
0.69894673 0.31679353 0.55487070
0.13742071 0.51980747 0.68462057
0.34477824 0.56117490 0.81473926
0.33677385 0.84150262 0.39456143
0.52485872 0.68522317 0.30275168
0.59565067 0.67146673 0.52514946
0.31393047 0.82046414 0.51072361
position of ions in cartesian coordinates (Angst):
4.71462910 2.23311500 4.89514760
5.63992420 4.57382050 3.88618270
3.28975110 3.56288300 6.69871400
3.43256210 6.06139920 5.60955770
3.33498130 2.26639200 5.81253350
6.03696370 3.03128200 4.42270850
2.83299440 5.15986990 6.90612500
5.13127220 6.03223210 4.30570170
3.36624620 1.11393940 6.73812970
2.17251980 2.20819940 4.89059940
6.62542340 2.31772150 3.27101320
6.98946730 3.16793530 5.54870700
1.37420710 5.19807470 6.84620570
3.44778240 5.61174900 8.14739260
3.36773850 8.41502620 3.94561430
5.24858720 6.85223170 3.02751680
5.95650670 6.71466730 5.25149460
3.13930470 8.20464140 5.10723610
--------------------------------------------------------------------------------------------------------
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 4066 (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) : 0.3661020E+03 (-0.1421529E+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 = 968.11817646
-Hartree energ DENC = -2773.09325958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.22059860
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00598516
eigenvalues EBANDS = -260.86231037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.10203794 eV
energy without entropy = 366.10802310 energy(sigma->0) = 366.10403299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3605972E+03 (-0.3478263E+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 = 968.11817646
-Hartree energ DENC = -2773.09325958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.22059860
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00374925
eigenvalues EBANDS = -621.46928900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.50479372 eV
energy without entropy = 5.50104447 energy(sigma->0) = 5.50354397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9852684E+02 (-0.9804592E+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 = 968.11817646
-Hartree energ DENC = -2773.09325958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.22059860
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01271850
eigenvalues EBANDS = -720.00509746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.02204548 eV
energy without entropy = -93.03476398 energy(sigma->0) = -93.02628498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4489445E+01 (-0.4472137E+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 = 968.11817646
-Hartree energ DENC = -2773.09325958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.22059860
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01167393
eigenvalues EBANDS = -724.49349794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.51149055 eV
energy without entropy = -97.52316447 energy(sigma->0) = -97.51538185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9631657E-01 (-0.9626535E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6653989 magnetization
Broyden mixing:
rms(total) = 0.22277E+01 rms(broyden)= 0.22268E+01
rms(prec ) = 0.27500E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2773.09325958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.22059860
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01166878
eigenvalues EBANDS = -724.58980937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.60780712 eV
energy without entropy = -97.61947590 energy(sigma->0) = -97.61169671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.8691547E+01 (-0.3233215E+01)
number of electron 50.0000009 magnetization
augmentation part 2.0461732 magnetization
Broyden mixing:
rms(total) = 0.11626E+01 rms(broyden)= 0.11622E+01
rms(prec ) = 0.12945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2875.46460546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.89859011
PAW double counting = 3079.05591804 -3017.39603190
entropy T*S EENTRO = 0.01515714
eigenvalues EBANDS = -618.77861579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91626021 eV
energy without entropy = -88.93141735 energy(sigma->0) = -88.92131259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7790822E+00 (-0.1817284E+00)
number of electron 50.0000007 magnetization
augmentation part 1.9905778 magnetization
Broyden mixing:
rms(total) = 0.49211E+00 rms(broyden)= 0.49206E+00
rms(prec ) = 0.60017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.0545 1.4708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2895.62195796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.55421743
PAW double counting = 4558.15569670 -4496.52292041
entropy T*S EENTRO = 0.01753402
eigenvalues EBANDS = -599.47307546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.13717802 eV
energy without entropy = -88.15471204 energy(sigma->0) = -88.14302269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3886695E+00 (-0.6336636E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0044919 magnetization
Broyden mixing:
rms(total) = 0.16703E+00 rms(broyden)= 0.16701E+00
rms(prec ) = 0.22970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.1518 1.0876 1.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2912.59797289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87789300
PAW double counting = 5351.40174861 -5289.78505615
entropy T*S EENTRO = 0.01463732
eigenvalues EBANDS = -583.41308605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.74850851 eV
energy without entropy = -87.76314583 energy(sigma->0) = -87.75338762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8385963E-01 (-0.1587222E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0024639 magnetization
Broyden mixing:
rms(total) = 0.54189E-01 rms(broyden)= 0.54157E-01
rms(prec ) = 0.96871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.2531 1.0143 1.0143 1.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2927.89011654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80571904
PAW double counting = 5620.53391330 -5558.96285477
entropy T*S EENTRO = 0.01280917
eigenvalues EBANDS = -568.91744674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66464888 eV
energy without entropy = -87.67745805 energy(sigma->0) = -87.66891860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1037382E-01 (-0.2056114E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0015757 magnetization
Broyden mixing:
rms(total) = 0.28070E-01 rms(broyden)= 0.28061E-01
rms(prec ) = 0.64137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
2.3224 1.7744 1.0499 1.0499 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2932.89238112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00144706
PAW double counting = 5637.75072181 -5576.18398779
entropy T*S EENTRO = 0.01325457
eigenvalues EBANDS = -564.09665724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.65427505 eV
energy without entropy = -87.66752962 energy(sigma->0) = -87.65869324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1090563E-02 (-0.1063592E-02)
number of electron 50.0000008 magnetization
augmentation part 1.9989998 magnetization
Broyden mixing:
rms(total) = 0.19027E-01 rms(broyden)= 0.19022E-01
rms(prec ) = 0.44459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.3606 2.3606 0.9590 0.9590 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2937.16745404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12814775
PAW double counting = 5631.57940023 -5570.00762875
entropy T*S EENTRO = 0.01343238
eigenvalues EBANDS = -559.95240972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.65318449 eV
energy without entropy = -87.66661687 energy(sigma->0) = -87.65766195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3198067E-02 (-0.4714495E-03)
number of electron 50.0000008 magnetization
augmentation part 1.9996605 magnetization
Broyden mixing:
rms(total) = 0.10199E-01 rms(broyden)= 0.10194E-01
rms(prec ) = 0.26309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
2.7438 2.4838 1.1429 1.1429 1.0102 0.9970 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2940.08436955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17338699
PAW double counting = 5600.22596775 -5538.63623379
entropy T*S EENTRO = 0.01324673
eigenvalues EBANDS = -557.10170833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.65638256 eV
energy without entropy = -87.66962929 energy(sigma->0) = -87.66079813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4072682E-02 (-0.1706989E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0012750 magnetization
Broyden mixing:
rms(total) = 0.87963E-02 rms(broyden)= 0.87946E-02
rms(prec ) = 0.16605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
3.3560 2.6902 2.0806 1.0800 1.0800 0.9264 0.9899 0.9899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2942.12095391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19998246
PAW double counting = 5588.70628348 -5527.10481274
entropy T*S EENTRO = 0.01339664
eigenvalues EBANDS = -555.10767882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66045524 eV
energy without entropy = -87.67385188 energy(sigma->0) = -87.66492079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3655767E-02 (-0.1252813E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0001627 magnetization
Broyden mixing:
rms(total) = 0.36590E-02 rms(broyden)= 0.36568E-02
rms(prec ) = 0.76699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
4.7278 2.5356 2.1987 1.1999 1.0261 1.0261 1.0528 1.0528 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2943.76528543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23059411
PAW double counting = 5595.31785783 -5533.71672552
entropy T*S EENTRO = 0.01355793
eigenvalues EBANDS = -553.49743758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66411101 eV
energy without entropy = -87.67766894 energy(sigma->0) = -87.66863032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2319020E-02 (-0.2751905E-04)
number of electron 50.0000008 magnetization
augmentation part 1.9995421 magnetization
Broyden mixing:
rms(total) = 0.25424E-02 rms(broyden)= 0.25413E-02
rms(prec ) = 0.48214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
5.7410 2.5953 2.5220 1.8479 1.0771 1.0771 1.0528 0.9694 1.0301 1.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2944.11188673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22994309
PAW double counting = 5596.29158306 -5534.69174749
entropy T*S EENTRO = 0.01356208
eigenvalues EBANDS = -553.15121170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66643003 eV
energy without entropy = -87.67999211 energy(sigma->0) = -87.67095072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.2188606E-02 (-0.2506184E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0001180 magnetization
Broyden mixing:
rms(total) = 0.13283E-02 rms(broyden)= 0.13276E-02
rms(prec ) = 0.23481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
6.6110 2.8741 2.4385 1.9096 1.2633 1.0575 1.0575 1.0578 1.0578 0.9511
0.9511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2944.16520059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22123054
PAW double counting = 5596.09193327 -5534.49121216
entropy T*S EENTRO = 0.01357441
eigenvalues EBANDS = -553.09227176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66861863 eV
energy without entropy = -87.68219304 energy(sigma->0) = -87.67314343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5270574E-03 (-0.3538583E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0001494 magnetization
Broyden mixing:
rms(total) = 0.82618E-03 rms(broyden)= 0.82600E-03
rms(prec ) = 0.14573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9704
6.9584 3.1496 2.3805 2.3805 1.5623 1.1000 1.1000 1.0175 1.0175 0.9220
1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2944.14828625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21983268
PAW double counting = 5595.97462704 -5534.37393278
entropy T*S EENTRO = 0.01358455
eigenvalues EBANDS = -553.10829859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66914569 eV
energy without entropy = -87.68273024 energy(sigma->0) = -87.67367387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4400818E-03 (-0.6681778E-05)
number of electron 50.0000008 magnetization
augmentation part 1.9999912 magnetization
Broyden mixing:
rms(total) = 0.90658E-03 rms(broyden)= 0.90596E-03
rms(prec ) = 0.12158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9416
7.1502 3.4930 2.4935 2.0947 1.4276 1.2170 1.2170 0.9556 0.9556 1.0172
1.0172 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2944.14243702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21933111
PAW double counting = 5596.31961202 -5534.71906194
entropy T*S EENTRO = 0.01360344
eigenvalues EBANDS = -553.11396103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66958577 eV
energy without entropy = -87.68318921 energy(sigma->0) = -87.67412025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5032909E-04 (-0.8101630E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0000153 magnetization
Broyden mixing:
rms(total) = 0.40515E-03 rms(broyden)= 0.40499E-03
rms(prec ) = 0.59539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
7.4033 4.0593 2.4154 2.4154 1.7462 1.1947 1.1947 1.0060 1.0060 1.1609
1.1609 0.9530 1.0188 1.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2944.13257312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21884888
PAW double counting = 5596.35199543 -5534.75136698
entropy T*S EENTRO = 0.01359526
eigenvalues EBANDS = -553.12346323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66963610 eV
energy without entropy = -87.68323136 energy(sigma->0) = -87.67416785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.7759739E-04 (-0.1842581E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0000343 magnetization
Broyden mixing:
rms(total) = 0.47193E-03 rms(broyden)= 0.47150E-03
rms(prec ) = 0.60934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9592
7.6095 4.4946 2.5365 2.5365 1.7634 1.4620 1.0791 1.0791 1.0261 1.0261
0.9460 0.9460 0.9222 0.9801 0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2944.11971670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21837806
PAW double counting = 5596.09955490 -5534.49886140
entropy T*S EENTRO = 0.01358723
eigenvalues EBANDS = -553.13598345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66971370 eV
energy without entropy = -87.68330093 energy(sigma->0) = -87.67424277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1244700E-04 (-0.2136626E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0000246 magnetization
Broyden mixing:
rms(total) = 0.28863E-03 rms(broyden)= 0.28860E-03
rms(prec ) = 0.38142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9949
7.7977 4.6581 2.7257 2.4911 1.7907 1.7907 1.3323 1.3323 1.0924 1.0924
1.0153 1.0153 0.9713 0.9713 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2944.12454789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21866349
PAW double counting = 5596.16382243 -5534.56325270
entropy T*S EENTRO = 0.01358970
eigenvalues EBANDS = -553.13132884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66972614 eV
energy without entropy = -87.68331585 energy(sigma->0) = -87.67425605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1765507E-04 (-0.1254976E-05)
number of electron 50.0000008 magnetization
augmentation part 1.9999338 magnetization
Broyden mixing:
rms(total) = 0.56985E-03 rms(broyden)= 0.56950E-03
rms(prec ) = 0.72514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9554
7.8742 4.8239 2.9036 2.5068 2.0863 1.7637 1.1097 1.1097 1.1061 1.1061
1.0379 1.0379 1.0626 1.0626 0.9344 0.9144 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2944.13614419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21931134
PAW double counting = 5596.32931324 -5534.72900125
entropy T*S EENTRO = 0.01359649
eigenvalues EBANDS = -553.12014709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66974380 eV
energy without entropy = -87.68334029 energy(sigma->0) = -87.67427596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1711158E-05 (-0.2899510E-06)
number of electron 50.0000008 magnetization
augmentation part 1.9999338 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.11817646
-Hartree energ DENC = -2944.12650461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21880361
PAW double counting = 5596.11646391 -5534.51595823
entropy T*S EENTRO = 0.01359120
eigenvalues EBANDS = -553.12946905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.66974551 eV
energy without entropy = -87.68333671 energy(sigma->0) = -87.67427591
--------------------------------------------------------------------------------------------------------
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 -79.7228 2 -80.3462 3 -79.5553 4 -78.4291 5 -92.8396
6 -93.3643 7 -92.8132 8 -94.0126 9 -39.4058 10 -39.4623
11 -39.9207 12 -39.8997 13 -39.7445 14 -39.7409 15 -39.3109
16 -40.3348 17 -40.2760 18 -39.6275
E-fermi : -5.1765 XC(G=0): -2.6462 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5182 2.00000
2 -24.0126 2.00000
3 -23.4912 2.00000
4 -21.5536 2.00000
5 -14.2685 2.00000
6 -13.2955 2.00000
7 -12.4278 2.00000
8 -10.6678 2.00000
9 -10.3328 2.00000
10 -9.6300 2.00000
11 -9.4372 2.00000
12 -9.1944 2.00000
13 -8.9546 2.00000
14 -8.6804 2.00000
15 -8.3210 2.00000
16 -8.0655 2.00000
17 -7.6982 2.00000
18 -7.4694 2.00000
19 -7.2635 2.00000
20 -7.0475 2.00000
21 -6.8422 2.00000
22 -6.3980 2.00000
23 -6.0263 2.00000
24 -5.6131 2.00848
25 -5.3400 1.98865
26 -1.3083 -0.00000
27 -0.2191 -0.00000
28 0.0854 -0.00000
29 0.4701 0.00000
30 0.6259 0.00000
31 0.7755 0.00000
32 1.2006 0.00000
33 1.3704 0.00000
34 1.4950 0.00000
35 1.6848 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5187 2.00000
2 -24.0132 2.00000
3 -23.4918 2.00000
4 -21.5541 2.00000
5 -14.2688 2.00000
6 -13.2957 2.00000
7 -12.4283 2.00000
8 -10.6679 2.00000
9 -10.3317 2.00000
10 -9.6314 2.00000
11 -9.4392 2.00000
12 -9.1937 2.00000
13 -8.9550 2.00000
14 -8.6813 2.00000
15 -8.3206 2.00000
16 -8.0665 2.00000
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18 -7.4704 2.00000
19 -7.2641 2.00000
20 -7.0490 2.00000
21 -6.8446 2.00000
22 -6.3940 2.00000
23 -6.0299 2.00000
24 -5.6143 2.00828
25 -5.3425 1.99457
26 -1.3065 -0.00000
27 -0.2159 -0.00000
28 0.1813 0.00000
29 0.5322 0.00000
30 0.6322 0.00000
31 0.8415 0.00000
32 0.9257 0.00000
33 1.2291 0.00000
34 1.5194 0.00000
35 1.7330 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5187 2.00000
2 -24.0131 2.00000
3 -23.4918 2.00000
4 -21.5541 2.00000
5 -14.2684 2.00000
6 -13.2958 2.00000
7 -12.4296 2.00000
8 -10.6633 2.00000
9 -10.3348 2.00000
10 -9.6245 2.00000
11 -9.4394 2.00000
12 -9.2053 2.00000
13 -8.9444 2.00000
14 -8.6811 2.00000
15 -8.3381 2.00000
16 -8.0835 2.00000
17 -7.7173 2.00000
18 -7.4645 2.00000
19 -7.2000 2.00000
20 -7.0315 2.00000
21 -6.8636 2.00000
22 -6.4025 2.00000
23 -6.0077 2.00000
24 -5.6538 2.00379
25 -5.3411 1.99130
26 -1.2845 -0.00000
27 -0.2448 -0.00000
28 0.1443 -0.00000
29 0.4987 0.00000
30 0.5592 0.00000
31 1.0187 0.00000
32 1.1206 0.00000
33 1.2634 0.00000
34 1.3784 0.00000
35 1.5354 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5187 2.00000
2 -24.0132 2.00000
3 -23.4917 2.00000
4 -21.5541 2.00000
5 -14.2688 2.00000
6 -13.2957 2.00000
7 -12.4281 2.00000
8 -10.6681 2.00000
9 -10.3330 2.00000
10 -9.6307 2.00000
11 -9.4378 2.00000
12 -9.1942 2.00000
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14 -8.6800 2.00000
15 -8.3222 2.00000
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20 -7.0466 2.00000
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22 -6.3984 2.00000
23 -6.0272 2.00000
24 -5.6141 2.00831
25 -5.3421 1.99367
26 -1.3090 -0.00000
27 -0.2438 -0.00000
28 0.1929 0.00000
29 0.4982 0.00000
30 0.6717 0.00000
31 0.7876 0.00000
32 1.0143 0.00000
33 1.3776 0.00000
34 1.4798 0.00000
35 1.5995 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5187 2.00000
2 -24.0131 2.00000
3 -23.4917 2.00000
4 -21.5541 2.00000
5 -14.2684 2.00000
6 -13.2958 2.00000
7 -12.4298 2.00000
8 -10.6630 2.00000
9 -10.3333 2.00000
10 -9.6255 2.00000
11 -9.4410 2.00000
12 -9.2040 2.00000
13 -8.9445 2.00000
14 -8.6813 2.00000
15 -8.3372 2.00000
16 -8.0840 2.00000
17 -7.7174 2.00000
18 -7.4647 2.00000
19 -7.1997 2.00000
20 -7.0324 2.00000
21 -6.8650 2.00000
22 -6.3980 2.00000
23 -6.0108 2.00000
24 -5.6540 2.00377
25 -5.3428 1.99523
26 -1.2824 -0.00000
27 -0.2374 -0.00000
28 0.2407 0.00000
29 0.4983 0.00000
30 0.7462 0.00000
31 0.9280 0.00000
32 0.9745 0.00000
33 1.1684 0.00000
34 1.3809 0.00000
35 1.4601 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5186 2.00000
2 -24.0131 2.00000
3 -23.4917 2.00000
4 -21.5541 2.00000
5 -14.2684 2.00000
6 -13.2957 2.00000
7 -12.4297 2.00000
8 -10.6633 2.00000
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10 -9.6246 2.00000
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13 -8.9452 2.00000
14 -8.6802 2.00000
15 -8.3386 2.00000
16 -8.0842 2.00000
17 -7.7170 2.00000
18 -7.4652 2.00000
19 -7.2000 2.00000
20 -7.0300 2.00000
21 -6.8633 2.00000
22 -6.4021 2.00000
23 -6.0079 2.00000
24 -5.6536 2.00381
25 -5.3423 1.99417
26 -1.2871 -0.00000
27 -0.2653 -0.00000
28 0.2368 0.00000
29 0.5534 0.00000
30 0.6427 0.00000
31 0.9979 0.00000
32 1.0776 0.00000
33 1.1635 0.00000
34 1.3432 0.00000
35 1.4775 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5186 2.00000
2 -24.0131 2.00000
3 -23.4917 2.00000
4 -21.5541 2.00000
5 -14.2688 2.00000
6 -13.2957 2.00000
7 -12.4283 2.00000
8 -10.6677 2.00000
9 -10.3315 2.00000
10 -9.6316 2.00000
11 -9.4392 2.00000
12 -9.1930 2.00000
13 -8.9557 2.00000
14 -8.6803 2.00000
15 -8.3213 2.00000
16 -8.0670 2.00000
17 -7.6988 2.00000
18 -7.4715 2.00000
19 -7.2639 2.00000
20 -7.0475 2.00000
21 -6.8444 2.00000
22 -6.3939 2.00000
23 -6.0298 2.00000
24 -5.6146 2.00824
25 -5.3438 1.99747
26 -1.3091 -0.00000
27 -0.2421 -0.00000
28 0.2350 0.00000
29 0.5627 0.00000
30 0.7549 0.00000
31 0.8482 0.00000
32 1.1373 0.00000
33 1.2284 0.00000
34 1.2923 0.00000
35 1.4574 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5182 2.00000
2 -24.0128 2.00000
3 -23.4913 2.00000
4 -21.5537 2.00000
5 -14.2683 2.00000
6 -13.2955 2.00000
7 -12.4296 2.00000
8 -10.6627 2.00000
9 -10.3329 2.00000
10 -9.6253 2.00000
11 -9.4406 2.00000
12 -9.2031 2.00000
13 -8.9447 2.00000
14 -8.6801 2.00000
15 -8.3375 2.00000
16 -8.0844 2.00000
17 -7.7168 2.00000
18 -7.4652 2.00000
19 -7.1991 2.00000
20 -7.0307 2.00000
21 -6.8643 2.00000
22 -6.3971 2.00000
23 -6.0102 2.00000
24 -5.6534 2.00382
25 -5.3433 1.99643
26 -1.2863 -0.00000
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31 1.0219 0.00000
32 1.1077 0.00000
33 1.2112 0.00000
34 1.3102 0.00000
35 1.4327 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
13.685 -16.768 -0.043 -0.018 -0.005 0.054 0.022 0.006
-16.768 20.576 0.054 0.022 0.006 -0.068 -0.028 -0.008
-0.043 0.054 -10.253 0.014 -0.038 12.665 -0.019 0.050
-0.018 0.022 0.014 -10.258 0.064 -0.019 12.673 -0.086
-0.005 0.006 -0.038 0.064 -10.353 0.050 -0.086 12.799
0.054 -0.068 12.665 -0.019 0.050 -15.565 0.025 -0.067
0.022 -0.028 -0.019 12.673 -0.086 0.025 -15.575 0.115
0.006 -0.008 0.050 -0.086 12.799 -0.067 0.115 -15.744
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.151 0.059 0.021 0.061 0.024 0.008
0.581 0.142 0.137 0.057 0.014 0.027 0.011 0.003
0.151 0.137 2.268 -0.024 0.077 0.279 -0.018 0.051
0.059 0.057 -0.024 2.305 -0.128 -0.018 0.292 -0.088
0.021 0.014 0.077 -0.128 2.476 0.050 -0.088 0.416
0.061 0.027 0.279 -0.018 0.050 0.038 -0.005 0.014
0.024 0.011 -0.018 0.292 -0.088 -0.005 0.043 -0.025
0.008 0.003 0.051 -0.088 0.416 0.014 -0.025 0.078
------------------------ 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 2.00502 1190.19357 -224.08251 -92.26119 -33.66487 -684.03792
Hartree 746.41145 1624.05254 573.65187 -59.52582 -39.24305 -463.80009
E(xc) -202.89333 -202.29322 -202.98785 -0.18389 -0.23427 -0.73805
Local -1328.10500 -3370.92937 -939.19651 147.04209 74.88521 1128.34833
n-local 15.56199 18.50838 20.05869 1.05410 3.08676 1.85715
augment 7.31563 6.43674 7.11659 0.20010 -0.32449 0.78548
Kinetic 745.57243 726.71447 746.93478 3.47237 -0.49555 24.90178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5987532 0.2161627 -10.9718723 -0.2022256 4.0097279 7.3166773
in kB -10.5723728 0.3463310 -17.5788851 -0.3240013 6.4242952 11.7226145
external PRESSURE = -9.2683090 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.183E+03 0.602E+02 0.273E+02 -.200E+03 -.674E+02 0.161E+01 0.172E+02 0.731E+01 0.111E-03 -.110E-02 -.163E-03
-.102E+03 -.385E+02 0.157E+03 0.107E+03 0.344E+02 -.177E+03 -.481E+01 0.304E+01 0.199E+02 -.196E-03 0.147E-03 0.412E-03
0.559E+02 0.440E+02 -.173E+03 -.488E+02 -.427E+02 0.190E+03 -.736E+01 0.901E+00 -.149E+02 0.214E-03 -.859E-04 0.415E-03
0.620E+02 -.154E+03 0.274E+02 -.652E+02 0.172E+03 -.396E+02 0.497E+01 -.184E+02 0.109E+02 0.114E-03 0.434E-03 0.248E-03
0.110E+03 0.149E+03 -.712E+01 -.114E+03 -.150E+03 0.926E+01 0.355E+01 -.106E+01 -.314E+01 0.134E-02 0.315E-04 -.538E-03
-.167E+03 0.671E+02 0.359E+02 0.170E+03 -.703E+02 -.348E+02 -.278E+01 0.355E+01 -.131E+01 -.122E-02 -.161E-02 0.849E-03
0.101E+03 -.730E+02 -.135E+03 -.102E+03 0.750E+02 0.136E+03 0.240E+01 -.198E+01 -.305E+01 0.400E-04 -.259E-03 0.201E-03
-.121E+02 -.143E+03 0.410E+02 0.241E+02 0.146E+03 -.421E+02 -.142E+02 -.199E+01 0.264E+01 -.211E-03 0.855E-03 0.351E-03
0.855E+01 0.416E+02 -.313E+02 -.845E+01 -.443E+02 0.333E+02 -.591E-01 0.249E+01 -.205E+01 0.408E-04 -.492E-04 -.459E-05
0.455E+02 0.165E+02 0.264E+02 -.480E+02 -.167E+02 -.285E+02 0.249E+01 0.131E+00 0.196E+01 0.385E-04 -.363E-04 0.118E-04
-.306E+02 0.267E+02 0.374E+02 0.319E+02 -.283E+02 -.401E+02 -.129E+01 0.161E+01 0.255E+01 -.471E-04 -.101E-03 0.288E-04
-.448E+02 0.544E+01 -.293E+02 0.469E+02 -.509E+01 0.318E+02 -.207E+01 -.265E+00 -.246E+01 -.677E-05 -.543E-04 0.989E-04
0.512E+02 -.909E+01 -.118E+02 -.550E+02 0.930E+01 0.117E+02 0.330E+01 -.751E-01 0.216E+00 -.526E-04 -.418E-05 0.622E-04
-.766E+01 -.202E+02 -.485E+02 0.919E+01 0.214E+02 0.519E+02 -.148E+01 -.106E+01 -.280E+01 0.116E-04 0.263E-04 0.333E-04
0.717E+01 -.141E+02 0.244E+02 -.777E+01 0.139E+02 -.218E+02 -.277E+00 -.301E+00 0.166E+01 0.477E-04 0.352E-04 0.276E-04
-.821E+01 -.299E+02 0.382E+02 0.768E+01 0.312E+02 -.403E+02 -.416E+00 -.163E+01 0.250E+01 -.109E-04 0.991E-04 -.134E-04
-.354E+02 -.325E+02 -.207E+02 0.381E+02 0.346E+02 0.239E+02 -.199E+01 -.176E+01 -.236E+01 -.761E-05 0.664E-04 0.556E-04
0.140E+02 -.201E+02 -.697E+01 -.134E+02 0.204E+02 0.425E+01 0.370E+00 0.381E+00 -.172E+01 0.394E-04 0.434E-04 0.539E-04
-----------------------------------------------------------------------------------------------
0.180E+02 -.798E+00 -.158E+02 -.391E-13 -.284E-13 -.169E-13 -.180E+02 0.811E+00 0.158E+02 0.248E-03 -.156E-02 0.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71463 2.23312 4.89515 -0.410079 -0.206853 0.088836
5.63992 4.57382 3.88618 -0.061687 -1.063261 0.120792
3.28975 3.56288 6.69871 -0.241630 2.169935 1.496275
3.43256 6.06140 5.60956 1.789393 -0.659389 -1.298119
3.33498 2.26639 5.81253 0.110887 -1.684945 -1.004194
6.03696 3.03128 4.42271 0.065367 0.319474 -0.183210
2.83299 5.15987 6.90613 1.473938 -0.011131 -2.384029
5.13127 6.03223 4.30570 -2.207209 0.957544 1.485598
3.36625 1.11394 6.73813 0.040724 -0.243016 -0.034928
2.17252 2.20820 4.89060 -0.046312 -0.041153 -0.120728
6.62542 2.31772 3.27101 0.063197 0.021361 -0.107015
6.98947 3.16794 5.54871 0.106124 0.075588 0.086942
1.37421 5.19807 6.84621 -0.523118 0.139955 0.166005
3.44778 5.61175 8.14739 0.054635 0.154520 0.584510
3.36774 8.41503 3.94561 -0.878482 -0.532540 4.276527
5.24859 6.85223 3.02752 -0.938899 -0.351955 0.401734
5.95651 6.71467 5.25149 0.688856 0.312067 0.866889
3.13930 8.20464 5.10724 0.914295 0.643798 -4.441885
-----------------------------------------------------------------------------------
total drift: -0.009472 0.011354 -0.005060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.6697455108 eV
energy without entropy= -87.6833367104 energy(sigma->0) = -87.67427591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.222
2 1.240 2.967 0.005 4.213
3 1.236 2.998 0.005 4.239
4 1.252 2.823 0.004 4.079
5 0.677 0.991 0.339 2.008
6 0.675 0.959 0.303 1.937
7 0.678 0.938 0.281 1.897
8 0.686 0.873 0.225 1.784
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.155 0.001 0.000 0.156
14 0.155 0.001 0.000 0.156
15 0.112 0.000 0.000 0.112
16 0.144 0.001 0.000 0.145
17 0.158 0.001 0.000 0.159
18 0.104 0.000 0.000 0.104
--------------------------------------------------
tot 9.12 15.54 1.17 25.83
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): 160.857
User time (sec): 160.010
System time (sec): 0.848
Elapsed time (sec): 161.066
Maximum memory used (kb): 888936.
Average memory used (kb): N/A
Minor page faults: 178978
Major page faults: 0
Voluntary context switches: 2959