./iterations/neb0_image01_iter262_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 08:44:03
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 0.462 0.260 0.480- 5 1.64 6 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.369 0.683- 5 1.64 7 1.65
4 0.272 0.632 0.622- 18 0.97 7 1.65
5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.540 0.642 0.359- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.332 0.120 0.644- 5 1.48
10 0.209 0.258 0.483- 5 1.49
11 0.662 0.251 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.747- 7 1.48
14 0.321 0.547 0.861- 7 1.49
15 0.407 0.682 0.306- 8 1.49
16 0.650 0.706 0.281- 8 1.49
17 0.552 0.687 0.501- 8 1.50
18 0.359 0.676 0.616- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.462372040 0.259516860 0.479743500
0.554661530 0.477998060 0.349715220
0.321836880 0.369336540 0.683306850
0.271917850 0.632293490 0.621755870
0.327352030 0.249265950 0.571761720
0.595488970 0.338859920 0.426292990
0.254124540 0.511368110 0.732813340
0.540385680 0.641702530 0.358832990
0.331999050 0.119601820 0.643920160
0.208503140 0.257940350 0.482648840
0.662490470 0.251267610 0.327130730
0.682913410 0.371594250 0.542432890
0.107467510 0.494269910 0.746537970
0.320939350 0.546635030 0.861019600
0.407270600 0.681801500 0.305573730
0.649597940 0.705797720 0.280567930
0.552253810 0.687173410 0.501360140
0.358511100 0.676094640 0.615643420
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)
0.46237204 0.25951686 0.47974350
0.55466153 0.47799806 0.34971522
0.32183688 0.36933654 0.68330685
0.27191785 0.63229349 0.62175587
0.32735203 0.24926595 0.57176172
0.59548897 0.33885992 0.42629299
0.25412454 0.51136811 0.73281334
0.54038568 0.64170253 0.35883299
0.33199905 0.11960182 0.64392016
0.20850314 0.25794035 0.48264884
0.66249047 0.25126761 0.32713073
0.68291341 0.37159425 0.54243289
0.10746751 0.49426991 0.74653797
0.32093935 0.54663503 0.86101960
0.40727060 0.68180150 0.30557373
0.64959794 0.70579772 0.28056793
0.55225381 0.68717341 0.50136014
0.35851110 0.67609464 0.61564342
position of ions in cartesian coordinates (Angst):
4.62372040 2.59516860 4.79743500
5.54661530 4.77998060 3.49715220
3.21836880 3.69336540 6.83306850
2.71917850 6.32293490 6.21755870
3.27352030 2.49265950 5.71761720
5.95488970 3.38859920 4.26292990
2.54124540 5.11368110 7.32813340
5.40385680 6.41702530 3.58832990
3.31999050 1.19601820 6.43920160
2.08503140 2.57940350 4.82648840
6.62490470 2.51267610 3.27130730
6.82913410 3.71594250 5.42432890
1.07467510 4.94269910 7.46537970
3.20939350 5.46635030 8.61019600
4.07270600 6.81801500 3.05573730
6.49597940 7.05797720 2.80567930
5.52253810 6.87173410 5.01360140
3.58511100 6.76094640 6.15643420
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3628977E+03 (-0.1433183E+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 = 838.38751956
-Hartree energ DENC = -2632.61233638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86294354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00943674
eigenvalues EBANDS = -275.47466219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.89771926 eV
energy without entropy = 362.88828252 energy(sigma->0) = 362.89457368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3597178E+03 (-0.3460615E+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 = 838.38751956
-Hartree energ DENC = -2632.61233638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86294354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00161405
eigenvalues EBANDS = -635.18464210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17991666 eV
energy without entropy = 3.17830261 energy(sigma->0) = 3.17937864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9876135E+02 (-0.9841055E+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 = 838.38751956
-Hartree energ DENC = -2632.61233638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86294354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02160324
eigenvalues EBANDS = -733.96597780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58142985 eV
energy without entropy = -95.60303309 energy(sigma->0) = -95.58863093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4665932E+01 (-0.4653570E+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 = 838.38751956
-Hartree energ DENC = -2632.61233638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86294354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03072609
eigenvalues EBANDS = -738.64103242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24736162 eV
energy without entropy = -100.27808771 energy(sigma->0) = -100.25760365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9115301E-01 (-0.9111574E-01)
number of electron 50.0000139 magnetization
augmentation part 2.6711962 magnetization
Broyden mixing:
rms(total) = 0.22240E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.27341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2632.61233638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86294354
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03029879
eigenvalues EBANDS = -738.73175813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33851463 eV
energy without entropy = -100.36881342 energy(sigma->0) = -100.34861423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8632250E+01 (-0.3094655E+01)
number of electron 50.0000117 magnetization
augmentation part 2.1080528 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2735.67818640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63662777
PAW double counting = 3108.39061005 -3046.80566259
entropy T*S EENTRO = 0.02010712
eigenvalues EBANDS = -632.29243087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70626415 eV
energy without entropy = -91.72637127 energy(sigma->0) = -91.71296652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8117497E+00 (-0.1830630E+00)
number of electron 50.0000115 magnetization
augmentation part 2.0212050 magnetization
Broyden mixing:
rms(total) = 0.48436E+00 rms(broyden)= 0.48429E+00
rms(prec ) = 0.58997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1403 1.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2761.81851708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72768818
PAW double counting = 4738.70291202 -4677.22779866
entropy T*S EENTRO = 0.01850944
eigenvalues EBANDS = -607.31997916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89451450 eV
energy without entropy = -90.91302394 energy(sigma->0) = -90.90068431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3789378E+00 (-0.5559719E-01)
number of electron 50.0000116 magnetization
augmentation part 2.0445748 magnetization
Broyden mixing:
rms(total) = 0.16803E+00 rms(broyden)= 0.16801E+00
rms(prec ) = 0.22771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2068 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2776.71439900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96670956
PAW double counting = 5454.99889809 -5393.52513224
entropy T*S EENTRO = 0.01756167
eigenvalues EBANDS = -593.28188552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51557668 eV
energy without entropy = -90.53313835 energy(sigma->0) = -90.52143057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8383288E-01 (-0.1353853E-01)
number of electron 50.0000116 magnetization
augmentation part 2.0477557 magnetization
Broyden mixing:
rms(total) = 0.42587E-01 rms(broyden)= 0.42564E-01
rms(prec ) = 0.84058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
2.3801 1.1080 1.1080 1.5115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2792.66424206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00121617
PAW double counting = 5767.50143221 -5706.08356327
entropy T*S EENTRO = 0.01698375
eigenvalues EBANDS = -578.22624136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43174380 eV
energy without entropy = -90.44872755 energy(sigma->0) = -90.43740505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4871184E-02 (-0.4559715E-02)
number of electron 50.0000116 magnetization
augmentation part 2.0367013 magnetization
Broyden mixing:
rms(total) = 0.31641E-01 rms(broyden)= 0.31627E-01
rms(prec ) = 0.53463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.2893 2.2893 0.9106 1.1177 1.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2801.36552387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37069406
PAW double counting = 5804.86063396 -5743.45655351
entropy T*S EENTRO = 0.01677301
eigenvalues EBANDS = -569.87556702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42687262 eV
energy without entropy = -90.44364563 energy(sigma->0) = -90.43246362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3806771E-02 (-0.6519513E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0390146 magnetization
Broyden mixing:
rms(total) = 0.13748E-01 rms(broyden)= 0.13747E-01
rms(prec ) = 0.31986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
2.6745 1.9541 1.0366 1.1618 1.2331 1.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2802.26704339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31907866
PAW double counting = 5752.57793412 -5691.14084848
entropy T*S EENTRO = 0.01646105
eigenvalues EBANDS = -568.95893210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43067939 eV
energy without entropy = -90.44714044 energy(sigma->0) = -90.43616640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3594655E-02 (-0.7136731E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0437582 magnetization
Broyden mixing:
rms(total) = 0.13127E-01 rms(broyden)= 0.13116E-01
rms(prec ) = 0.23113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
2.6064 2.6064 0.9522 1.1231 1.1231 1.0954 1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2804.59773762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38623255
PAW double counting = 5749.76820832 -5688.31784633
entropy T*S EENTRO = 0.01605969
eigenvalues EBANDS = -566.71186140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43427404 eV
energy without entropy = -90.45033373 energy(sigma->0) = -90.43962727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2580622E-02 (-0.1632004E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0421386 magnetization
Broyden mixing:
rms(total) = 0.74350E-02 rms(broyden)= 0.74336E-02
rms(prec ) = 0.14460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
3.3120 2.5661 2.0096 0.9282 1.0877 1.0877 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2805.51103812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37747798
PAW double counting = 5732.53182406 -5671.08012686
entropy T*S EENTRO = 0.01609448
eigenvalues EBANDS = -565.79375696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43685466 eV
energy without entropy = -90.45294915 energy(sigma->0) = -90.44221949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3024056E-02 (-0.1301176E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0408920 magnetization
Broyden mixing:
rms(total) = 0.58848E-02 rms(broyden)= 0.58818E-02
rms(prec ) = 0.92134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
4.4279 2.4759 2.3560 1.1388 1.1388 1.0541 0.9016 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2806.89632051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40990648
PAW double counting = 5741.42043901 -5679.96917214
entropy T*S EENTRO = 0.01598661
eigenvalues EBANDS = -564.44338893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43987872 eV
energy without entropy = -90.45586533 energy(sigma->0) = -90.44520759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1944356E-02 (-0.3710769E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0397846 magnetization
Broyden mixing:
rms(total) = 0.46865E-02 rms(broyden)= 0.46853E-02
rms(prec ) = 0.68596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7748
5.1606 2.6301 2.3931 1.4422 1.0717 1.0717 1.0730 1.0730 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2807.43075028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42514011
PAW double counting = 5746.46591675 -5685.01785891
entropy T*S EENTRO = 0.01588508
eigenvalues EBANDS = -563.92282658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44182308 eV
energy without entropy = -90.45770815 energy(sigma->0) = -90.44711810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1477541E-02 (-0.8430502E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0418048 magnetization
Broyden mixing:
rms(total) = 0.35383E-02 rms(broyden)= 0.35338E-02
rms(prec ) = 0.48969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8869
6.1299 3.0325 2.5654 1.8566 1.0189 1.0189 1.1299 1.1299 1.0549 0.9433
0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2807.35096766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40972342
PAW double counting = 5740.87022188 -5679.41758743
entropy T*S EENTRO = 0.01582730
eigenvalues EBANDS = -563.99318888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44330062 eV
energy without entropy = -90.45912792 energy(sigma->0) = -90.44857638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7095357E-03 (-0.1231477E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0418353 magnetization
Broyden mixing:
rms(total) = 0.27333E-02 rms(broyden)= 0.27331E-02
rms(prec ) = 0.34512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8768
6.5277 3.1183 2.4989 2.1533 1.0344 1.0344 1.1424 1.1424 1.0534 0.8952
0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2807.39119782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40825989
PAW double counting = 5742.26585802 -5680.81330875
entropy T*S EENTRO = 0.01586143
eigenvalues EBANDS = -563.95215369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44401015 eV
energy without entropy = -90.45987158 energy(sigma->0) = -90.44929730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2626863E-03 (-0.1157262E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0415121 magnetization
Broyden mixing:
rms(total) = 0.95272E-03 rms(broyden)= 0.95052E-03
rms(prec ) = 0.12895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
7.0060 3.4997 2.4703 2.4703 1.6899 1.0520 1.0520 1.1546 1.1546 1.0028
1.0028 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2807.36201450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40619221
PAW double counting = 5742.99324087 -5681.54050231
entropy T*S EENTRO = 0.01587279
eigenvalues EBANDS = -563.97973265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44427284 eV
energy without entropy = -90.46014562 energy(sigma->0) = -90.44956377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1623421E-03 (-0.3149703E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0411540 magnetization
Broyden mixing:
rms(total) = 0.59920E-03 rms(broyden)= 0.59855E-03
rms(prec ) = 0.75893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
7.2474 4.0736 2.7075 2.2601 1.8461 1.0338 1.0338 1.1317 1.1317 1.0815
1.0815 0.9629 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2807.38570267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40824387
PAW double counting = 5744.86528086 -5683.41319291
entropy T*S EENTRO = 0.01586304
eigenvalues EBANDS = -563.95759813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44443518 eV
energy without entropy = -90.46029822 energy(sigma->0) = -90.44972286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2999805E-04 (-0.5497593E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0410748 magnetization
Broyden mixing:
rms(total) = 0.78045E-03 rms(broyden)= 0.78037E-03
rms(prec ) = 0.95650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9420
7.5320 4.1817 2.5895 2.0185 2.0185 1.0620 1.0620 1.5003 1.1857 1.1857
1.1075 1.1075 0.8778 0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2807.39284686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40878575
PAW double counting = 5745.00580271 -5683.55385603
entropy T*S EENTRO = 0.01587171
eigenvalues EBANDS = -563.95089320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44446518 eV
energy without entropy = -90.46033688 energy(sigma->0) = -90.44975575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3033212E-04 (-0.5241003E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0411026 magnetization
Broyden mixing:
rms(total) = 0.49573E-03 rms(broyden)= 0.49566E-03
rms(prec ) = 0.63226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9525
7.6385 4.5482 2.7565 2.7565 2.1316 1.5232 1.0427 1.0427 1.0728 1.0728
1.0872 1.0872 0.8780 0.8780 0.8997 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2807.37995188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40826817
PAW double counting = 5743.78552488 -5682.33362524
entropy T*S EENTRO = 0.01587049
eigenvalues EBANDS = -563.96325269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44449551 eV
energy without entropy = -90.46036601 energy(sigma->0) = -90.44978568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1138570E-04 (-0.5172580E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0411858 magnetization
Broyden mixing:
rms(total) = 0.20873E-03 rms(broyden)= 0.20839E-03
rms(prec ) = 0.26217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
7.6355 4.6360 2.7581 2.7581 2.0247 1.7052 1.0255 1.0255 1.0521 1.0521
1.1035 1.1035 0.9841 0.9841 0.8733 0.8733 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2807.37001480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40777311
PAW double counting = 5743.44080577 -5681.98876703
entropy T*S EENTRO = 0.01586330
eigenvalues EBANDS = -563.97283800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44450690 eV
energy without entropy = -90.46037019 energy(sigma->0) = -90.44979466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1539151E-05 (-0.1685939E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0411858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.38751956
-Hartree energ DENC = -2807.36795945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40756528
PAW double counting = 5743.48620108 -5682.03412497
entropy T*S EENTRO = 0.01586126
eigenvalues EBANDS = -563.97472239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44450844 eV
energy without entropy = -90.46036969 energy(sigma->0) = -90.44979552
--------------------------------------------------------------------------------------------------------
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 -79.6935 2 -79.7265 3 -79.6429 4 -79.6389 5 -93.0798
6 -93.1177 7 -92.9704 8 -92.8813 9 -39.6202 10 -39.6124
11 -39.6635 12 -39.6520 13 -39.6299 14 -39.6246 15 -39.7952
16 -39.8128 17 -39.9416 18 -43.9075
E-fermi : -5.8091 XC(G=0): -2.6577 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2095 2.00000
2 -24.0266 2.00000
3 -23.6841 2.00000
4 -23.3484 2.00000
5 -14.1164 2.00000
6 -13.3837 2.00000
7 -12.6474 2.00000
8 -11.6048 2.00000
9 -10.5989 2.00000
10 -9.7252 2.00000
11 -9.4634 2.00000
12 -9.2718 2.00000
13 -9.0534 2.00000
14 -8.6199 2.00000
15 -8.4582 2.00000
16 -8.2196 2.00000
17 -7.9188 2.00000
18 -7.7407 2.00000
19 -7.1664 2.00000
20 -6.8649 2.00000
21 -6.7297 2.00000
22 -6.5667 2.00000
23 -6.3631 2.00064
24 -6.2221 2.01290
25 -5.9718 1.98694
26 -0.0272 0.00000
27 0.0355 0.00000
28 0.5489 0.00000
29 0.6686 0.00000
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31 1.0966 0.00000
32 1.3809 0.00000
33 1.5046 0.00000
34 1.6264 0.00000
35 1.6609 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -24.0271 2.00000
3 -23.6846 2.00000
4 -23.3488 2.00000
5 -14.1166 2.00000
6 -13.3840 2.00000
7 -12.6480 2.00000
8 -11.6052 2.00000
9 -10.5984 2.00000
10 -9.7250 2.00000
11 -9.4660 2.00000
12 -9.2721 2.00000
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14 -8.6203 2.00000
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17 -7.9199 2.00000
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19 -7.1686 2.00000
20 -6.8665 2.00000
21 -6.7303 2.00000
22 -6.5678 2.00000
23 -6.3662 2.00059
24 -6.2159 2.01431
25 -5.9776 2.00020
26 0.0273 0.00000
27 0.0994 0.00000
28 0.5802 0.00000
29 0.6804 0.00000
30 0.7829 0.00000
31 0.9456 0.00000
32 1.2386 0.00000
33 1.4325 0.00000
34 1.6475 0.00000
35 1.6884 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2101 2.00000
2 -24.0271 2.00000
3 -23.6846 2.00000
4 -23.3488 2.00000
5 -14.1163 2.00000
6 -13.3838 2.00000
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8 -11.6055 2.00000
9 -10.5967 2.00000
10 -9.7258 2.00000
11 -9.4641 2.00000
12 -9.2731 2.00000
13 -9.0532 2.00000
14 -8.6187 2.00000
15 -8.4617 2.00000
16 -8.2215 2.00000
17 -7.9229 2.00000
18 -7.7404 2.00000
19 -7.1656 2.00000
20 -6.8668 2.00000
21 -6.7339 2.00000
22 -6.5667 2.00000
23 -6.3604 2.00068
24 -6.2231 2.01267
25 -5.9664 1.97299
26 -0.0043 0.00000
27 0.0753 0.00000
28 0.5188 0.00000
29 0.6515 0.00000
30 0.9685 0.00000
31 0.9768 0.00000
32 1.0712 0.00000
33 1.4273 0.00000
34 1.5822 0.00000
35 1.7127 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2101 2.00000
2 -24.0271 2.00000
3 -23.6847 2.00000
4 -23.3487 2.00000
5 -14.1167 2.00000
6 -13.3837 2.00000
7 -12.6480 2.00000
8 -11.6057 2.00000
9 -10.5987 2.00000
10 -9.7259 2.00000
11 -9.4647 2.00000
12 -9.2735 2.00000
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20 -6.8627 2.00000
21 -6.7306 2.00000
22 -6.5657 2.00000
23 -6.3675 2.00057
24 -6.2231 2.01267
25 -5.9724 1.98824
26 0.0216 0.00000
27 0.1218 0.00000
28 0.4913 0.00000
29 0.6595 0.00000
30 0.7820 0.00000
31 1.0204 0.00000
32 1.1578 0.00000
33 1.4207 0.00000
34 1.6100 0.00000
35 1.6866 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2100 2.00000
2 -24.0271 2.00000
3 -23.6846 2.00000
4 -23.3488 2.00000
5 -14.1163 2.00000
6 -13.3838 2.00000
7 -12.6490 2.00000
8 -11.6054 2.00000
9 -10.5961 2.00000
10 -9.7252 2.00000
11 -9.4663 2.00000
12 -9.2729 2.00000
13 -9.0523 2.00000
14 -8.6186 2.00000
15 -8.4615 2.00000
16 -8.2208 2.00000
17 -7.9232 2.00000
18 -7.7405 2.00000
19 -7.1672 2.00000
20 -6.8674 2.00000
21 -6.7334 2.00000
22 -6.5669 2.00000
23 -6.3628 2.00064
24 -6.2163 2.01422
25 -5.9710 1.98480
26 0.0425 0.00000
27 0.1130 0.00000
28 0.5913 0.00000
29 0.7281 0.00000
30 0.8489 0.00000
31 1.0299 0.00000
32 1.2031 0.00000
33 1.2862 0.00000
34 1.4744 0.00000
35 1.5392 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2101 2.00000
2 -24.0270 2.00000
3 -23.6847 2.00000
4 -23.3487 2.00000
5 -14.1164 2.00000
6 -13.3835 2.00000
7 -12.6491 2.00000
8 -11.6056 2.00000
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14 -8.6172 2.00000
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16 -8.2224 2.00000
17 -7.9236 2.00000
18 -7.7402 2.00000
19 -7.1673 2.00000
20 -6.8635 2.00000
21 -6.7337 2.00000
22 -6.5649 2.00000
23 -6.3642 2.00062
24 -6.2236 2.01255
25 -5.9660 1.97196
26 0.0382 0.00000
27 0.1366 0.00000
28 0.5448 0.00000
29 0.6770 0.00000
30 0.8095 0.00000
31 1.0095 0.00000
32 1.1332 0.00000
33 1.3002 0.00000
34 1.4597 0.00000
35 1.7757 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2099 2.00000
2 -24.0270 2.00000
3 -23.6846 2.00000
4 -23.3488 2.00000
5 -14.1167 2.00000
6 -13.3837 2.00000
7 -12.6481 2.00000
8 -11.6054 2.00000
9 -10.5980 2.00000
10 -9.7253 2.00000
11 -9.4666 2.00000
12 -9.2734 2.00000
13 -9.0510 2.00000
14 -8.6187 2.00000
15 -8.4585 2.00000
16 -8.2201 2.00000
17 -7.9206 2.00000
18 -7.7414 2.00000
19 -7.1705 2.00000
20 -6.8633 2.00000
21 -6.7301 2.00000
22 -6.5660 2.00000
23 -6.3696 2.00054
24 -6.2163 2.01422
25 -5.9771 1.99918
26 0.0401 0.00000
27 0.1974 0.00000
28 0.6213 0.00000
29 0.6651 0.00000
30 0.8033 0.00000
31 0.9951 0.00000
32 1.1878 0.00000
33 1.2769 0.00000
34 1.4036 0.00000
35 1.5888 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2098 2.00000
2 -24.0266 2.00000
3 -23.6841 2.00000
4 -23.3484 2.00000
5 -14.1162 2.00000
6 -13.3833 2.00000
7 -12.6489 2.00000
8 -11.6051 2.00000
9 -10.5953 2.00000
10 -9.7251 2.00000
11 -9.4666 2.00000
12 -9.2739 2.00000
13 -9.0499 2.00000
14 -8.6167 2.00000
15 -8.4612 2.00000
16 -8.2211 2.00000
17 -7.9235 2.00000
18 -7.7397 2.00000
19 -7.1685 2.00000
20 -6.8636 2.00000
21 -6.7329 2.00000
22 -6.5648 2.00000
23 -6.3657 2.00060
24 -6.2162 2.01423
25 -5.9703 1.98304
26 0.0761 0.00000
27 0.1775 0.00000
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31 1.0851 0.00000
32 1.1305 0.00000
33 1.2943 0.00000
34 1.4141 0.00000
35 1.5165 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
13.682 -16.764 -0.034 -0.019 0.001 0.042 0.024 -0.002
-16.764 20.571 0.043 0.024 -0.002 -0.054 -0.031 0.002
-0.034 0.043 -10.243 0.018 -0.040 12.653 -0.024 0.054
-0.019 0.024 0.018 -10.258 0.067 -0.024 12.671 -0.090
0.001 -0.002 -0.040 0.067 -10.343 0.054 -0.090 12.786
0.042 -0.054 12.653 -0.024 0.054 -15.547 0.032 -0.073
0.024 -0.031 -0.024 12.671 -0.090 0.032 -15.573 0.121
-0.002 0.002 0.054 -0.090 12.786 -0.073 0.121 -15.727
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.116 0.065 -0.005 0.047 0.026 -0.002
0.580 0.140 0.109 0.061 -0.004 0.021 0.012 -0.001
0.116 0.109 2.265 -0.035 0.082 0.275 -0.024 0.056
0.065 0.061 -0.035 2.306 -0.135 -0.024 0.296 -0.092
-0.005 -0.004 0.082 -0.135 2.467 0.056 -0.092 0.411
0.047 0.021 0.275 -0.024 0.056 0.038 -0.007 0.016
0.026 0.012 -0.024 0.296 -0.092 -0.007 0.044 -0.026
-0.002 -0.001 0.056 -0.092 0.411 0.016 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -18.93049 854.50714 2.80884 -29.68594 -87.95226 -596.47638
Hartree 713.20466 1309.63985 784.52911 -41.26925 -49.05994 -425.41869
E(xc) -204.15931 -203.63270 -204.40943 0.09835 -0.08505 -0.34055
Local -1268.74625 -2722.38021 -1380.58019 79.31706 132.47523 1007.99284
n-local 17.14055 16.71441 15.98213 0.38178 -0.46005 -0.20668
augment 6.87651 6.69323 8.12873 -0.58419 0.27609 0.52961
Kinetic 744.11781 728.22472 763.14953 -8.19246 4.58819 13.82911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9634700 -2.7004979 -2.8582227 0.0653489 -0.2178031 -0.0907292
in kB -4.7480044 -4.3266765 -4.5793796 0.1047005 -0.3489591 -0.1453642
external PRESSURE = -4.5513535 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
-----------------------------------------------------------------------------------------------
-.271E+02 0.160E+03 0.561E+02 0.277E+02 -.174E+03 -.639E+02 -.453E+00 0.138E+02 0.776E+01 -.166E-03 -.691E-03 0.275E-03
-.505E+02 -.342E+02 0.143E+03 0.454E+02 0.288E+02 -.160E+03 0.512E+01 0.542E+01 0.173E+02 0.280E-03 0.262E-03 -.457E-03
0.138E+02 0.628E+02 -.143E+03 -.200E+01 -.665E+02 0.156E+03 -.118E+02 0.378E+01 -.127E+02 -.591E-04 -.268E-03 0.350E-03
0.101E+03 -.159E+03 0.353E+02 -.133E+03 0.165E+03 -.544E+02 0.326E+02 -.593E+01 0.191E+02 -.859E-03 0.804E-03 -.850E-04
0.104E+03 0.136E+03 0.176E+01 -.107E+03 -.138E+03 -.200E+01 0.285E+01 0.239E+01 0.244E+00 -.247E-03 -.230E-03 0.359E-03
-.156E+03 0.666E+02 0.156E+02 0.159E+03 -.675E+02 -.151E+02 -.372E+01 0.839E+00 -.541E+00 0.412E-03 -.453E-03 0.222E-03
0.857E+02 -.345E+02 -.141E+03 -.874E+02 0.362E+02 0.143E+03 0.168E+01 -.176E+01 -.242E+01 -.105E-03 0.470E-03 -.238E-03
-.213E+02 -.145E+03 0.395E+02 0.210E+02 0.148E+03 -.396E+02 0.293E+00 -.311E+01 0.129E+00 -.325E-04 0.709E-03 -.499E-04
0.731E+01 0.449E+02 -.222E+02 -.720E+01 -.478E+02 0.238E+02 -.980E-01 0.279E+01 -.156E+01 -.405E-04 -.965E-04 0.478E-04
0.444E+02 0.136E+02 0.271E+02 -.470E+02 -.135E+02 -.290E+02 0.252E+01 -.178E+00 0.190E+01 -.580E-04 -.519E-04 0.566E-04
-.318E+02 0.307E+02 0.310E+02 0.333E+02 -.326E+02 -.332E+02 -.145E+01 0.190E+01 0.216E+01 0.767E-04 -.122E-03 -.521E-04
-.419E+02 -.821E+00 -.305E+02 0.437E+02 0.149E+01 0.329E+02 -.185E+01 -.680E+00 -.245E+01 0.112E-03 -.291E-04 0.109E-03
0.488E+02 0.631E+00 -.175E+02 -.520E+02 -.999E+00 0.178E+02 0.318E+01 0.353E+00 -.295E+00 -.479E-04 0.282E-04 0.182E-04
-.948E+01 -.142E+02 -.459E+02 0.109E+02 0.149E+02 0.487E+02 -.141E+01 -.741E+00 -.273E+01 0.368E-05 0.499E-04 0.480E-04
0.283E+02 -.240E+02 0.242E+02 -.311E+02 0.248E+02 -.253E+02 0.283E+01 -.836E+00 0.112E+01 -.739E-05 0.923E-04 -.219E-04
-.292E+02 -.265E+02 0.233E+02 0.315E+02 0.279E+02 -.250E+02 -.231E+01 -.135E+01 0.165E+01 0.826E-05 0.992E-04 -.480E-04
-.166E+02 -.288E+02 -.246E+02 0.169E+02 0.297E+02 0.275E+02 -.321E+00 -.924E+00 -.280E+01 -.169E-04 0.111E-03 0.613E-04
-.703E+02 -.611E+02 0.107E+01 0.775E+02 0.650E+02 -.180E+01 -.724E+01 -.387E+01 0.698E+00 -.459E-03 -.106E-03 0.553E-04
-----------------------------------------------------------------------------------------------
-.204E+02 -.119E+02 -.266E+02 0.284E-13 0.995E-13 0.160E-13 0.204E+02 0.119E+02 0.266E+02 -.121E-02 0.580E-03 0.649E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62372 2.59517 4.79743 0.070343 0.028379 -0.046465
5.54662 4.77998 3.49715 -0.010611 0.042419 -0.010602
3.21837 3.69337 6.83307 0.009442 0.111164 0.059070
2.71918 6.32293 6.21756 0.056163 0.047975 -0.021961
3.27352 2.49266 5.71762 -0.044793 -0.044307 -0.000538
5.95489 3.38860 4.26293 -0.031833 -0.044656 0.026902
2.54125 5.11368 7.32813 0.009141 -0.098530 -0.000132
5.40386 6.41703 3.58833 -0.020869 -0.000329 -0.008044
3.31999 1.19602 6.43920 0.005180 -0.029883 0.021935
2.08503 2.57940 4.82649 -0.023361 0.004742 -0.033135
6.62490 2.51268 3.27131 0.012907 -0.022031 0.009211
6.82913 3.71594 5.42433 0.017576 -0.008037 0.015612
1.07468 4.94270 7.46538 -0.043630 -0.014292 0.012075
3.20939 5.46635 8.61020 0.006037 -0.010505 0.018989
4.07271 6.81801 3.05574 0.013584 0.016721 -0.006133
6.49598 7.05798 2.80568 0.010696 0.021349 -0.025298
5.52254 6.87173 5.01360 -0.025995 -0.001241 0.020665
3.58511 6.76095 6.15643 -0.009976 0.001065 -0.032152
-----------------------------------------------------------------------------------
total drift: 0.017263 0.007486 -0.000781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4445084362 eV
energy without entropy= -90.4603696917 energy(sigma->0) = -90.44979552
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.234 2.975 0.005 4.214
3 1.236 2.974 0.005 4.214
4 1.246 2.944 0.011 4.200
5 0.671 0.960 0.311 1.942
6 0.671 0.959 0.310 1.939
7 0.675 0.962 0.300 1.937
8 0.687 0.978 0.205 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.532
User time (sec): 160.672
System time (sec): 0.860
Elapsed time (sec): 161.718
Maximum memory used (kb): 885880.
Average memory used (kb): N/A
Minor page faults: 179998
Major page faults: 0
Voluntary context switches: 4725