./iterations/neb0_image05_iter66_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:33:27
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 0.468 0.222 0.483- 5 1.64 6 1.66
2 0.526 0.476 0.415- 6 1.63 8 1.69
3 0.330 0.361 0.672- 7 1.63 5 1.65
4 0.347 0.599 0.553- 18 1.04 7 1.67 8 2.03
5 0.331 0.228 0.573- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.589 0.328 0.443- 11 1.50 12 1.50 2 1.63 1 1.66
7 0.288 0.518 0.687- 13 1.47 14 1.47 3 1.63 4 1.67
8 0.503 0.642 0.431- 16 1.49 17 1.50 15 1.64 2 1.69 4 2.03
9 0.329 0.111 0.664- 5 1.48
10 0.214 0.233 0.481- 5 1.49
11 0.654 0.274 0.319- 6 1.50
12 0.688 0.340 0.556- 6 1.50
13 0.143 0.538 0.682- 7 1.47
14 0.347 0.570 0.810- 7 1.47
15 0.394 0.764 0.426- 8 1.64
16 0.532 0.679 0.290- 8 1.49
17 0.599 0.696 0.533- 8 1.50
18 0.326 0.692 0.512- 4 1.04
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)
0.468383620 0.222123440 0.483338110
0.526074120 0.475915630 0.414506810
0.330036640 0.361022770 0.672133480
0.346714360 0.599096100 0.553297280
0.331278270 0.228270130 0.573442520
0.589463800 0.327995430 0.442867580
0.288148020 0.517529300 0.686630940
0.503473630 0.642139500 0.431059200
0.328975880 0.111030440 0.663957390
0.214053980 0.232792580 0.481334110
0.653890120 0.273685960 0.319281610
0.688376830 0.340488880 0.555569800
0.143092860 0.538211390 0.682050320
0.346849260 0.570351490 0.810478120
0.393530480 0.763638270 0.425975230
0.531876620 0.679484020 0.289542810
0.599460120 0.696349880 0.533134330
0.326407500 0.692392750 0.512458310
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)
0.46838362 0.22212344 0.48333811
0.52607412 0.47591563 0.41450681
0.33003664 0.36102277 0.67213348
0.34671436 0.59909610 0.55329728
0.33127827 0.22827013 0.57344252
0.58946380 0.32799543 0.44286758
0.28814802 0.51752930 0.68663094
0.50347363 0.64213950 0.43105920
0.32897588 0.11103044 0.66395739
0.21405398 0.23279258 0.48133411
0.65389012 0.27368596 0.31928161
0.68837683 0.34048888 0.55556980
0.14309286 0.53821139 0.68205032
0.34684926 0.57035149 0.81047812
0.39353048 0.76363827 0.42597523
0.53187662 0.67948402 0.28954281
0.59946012 0.69634988 0.53313433
0.32640750 0.69239275 0.51245831
position of ions in cartesian coordinates (Angst):
4.68383620 2.22123440 4.83338110
5.26074120 4.75915630 4.14506810
3.30036640 3.61022770 6.72133480
3.46714360 5.99096100 5.53297280
3.31278270 2.28270130 5.73442520
5.89463800 3.27995430 4.42867580
2.88148020 5.17529300 6.86630940
5.03473630 6.42139500 4.31059200
3.28975880 1.11030440 6.63957390
2.14053980 2.32792580 4.81334110
6.53890120 2.73685960 3.19281610
6.88376830 3.40488880 5.55569800
1.43092860 5.38211390 6.82050320
3.46849260 5.70351490 8.10478120
3.93530480 7.63638270 4.25975230
5.31876620 6.79484020 2.89542810
5.99460120 6.96349880 5.33134330
3.26407500 6.92392750 5.12458310
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1336
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3732973E+03 (-0.1430904E+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 = 1139.17056313
-Hartree energ DENC = -2931.66482959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67718506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161390
eigenvalues EBANDS = -267.62202018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.29733030 eV
energy without entropy = 373.28571641 energy(sigma->0) = 373.29345900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3692726E+03 (-0.3572552E+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 = 1139.17056313
-Hartree energ DENC = -2931.66482959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67718506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00333247
eigenvalues EBANDS = -636.88632968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.02473937 eV
energy without entropy = 4.02140691 energy(sigma->0) = 4.02362855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9784301E+02 (-0.9748851E+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 = 1139.17056313
-Hartree energ DENC = -2931.66482959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67718506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177594
eigenvalues EBANDS = -734.73778354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.81827102 eV
energy without entropy = -93.83004696 energy(sigma->0) = -93.82219633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4704910E+01 (-0.4691830E+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 = 1139.17056313
-Hartree energ DENC = -2931.66482959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67718506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159844
eigenvalues EBANDS = -739.44251644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.52318142 eV
energy without entropy = -98.53477986 energy(sigma->0) = -98.52704756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1018194E+00 (-0.1017797E+00)
number of electron 50.0000017 magnetization
augmentation part 2.6615278 magnetization
Broyden mixing:
rms(total) = 0.21848E+01 rms(broyden)= 0.21839E+01
rms(prec ) = 0.26823E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -2931.66482959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67718506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -739.54433549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.62500086 eV
energy without entropy = -98.63659890 energy(sigma->0) = -98.62886688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8230577E+01 (-0.2872050E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1115060 magnetization
Broyden mixing:
rms(total) = 0.11212E+01 rms(broyden)= 0.11208E+01
rms(prec ) = 0.12579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3030.51269403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16047060
PAW double counting = 3068.45999468 -3006.79002051
entropy T*S EENTRO = 0.01175089
eigenvalues EBANDS = -637.52963991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39442396 eV
energy without entropy = -90.40617485 energy(sigma->0) = -90.39834092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8424610E+00 (-0.1758944E+00)
number of electron 50.0000015 magnetization
augmentation part 2.0261707 magnetization
Broyden mixing:
rms(total) = 0.46709E+00 rms(broyden)= 0.46703E+00
rms(prec ) = 0.57389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.1303 1.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3056.24924329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21634370
PAW double counting = 4623.25341887 -4561.68974524
entropy T*S EENTRO = 0.01163497
eigenvalues EBANDS = -612.90008625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55196292 eV
energy without entropy = -89.56359789 energy(sigma->0) = -89.55584124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3793563E+00 (-0.5996867E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0477890 magnetization
Broyden mixing:
rms(total) = 0.15408E+00 rms(broyden)= 0.15406E+00
rms(prec ) = 0.21716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.1634 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3071.28711651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43844327
PAW double counting = 5315.90593124 -5254.33956115
entropy T*S EENTRO = 0.01161338
eigenvalues EBANDS = -598.70763114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17260658 eV
energy without entropy = -89.18421997 energy(sigma->0) = -89.17647771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8320348E-01 (-0.1222403E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0506566 magnetization
Broyden mixing:
rms(total) = 0.42947E-01 rms(broyden)= 0.42925E-01
rms(prec ) = 0.90050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
2.3698 1.1175 1.1175 1.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3086.65301968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38144023
PAW double counting = 5586.49331074 -5524.97498092
entropy T*S EENTRO = 0.01161436
eigenvalues EBANDS = -584.15348216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08940310 eV
energy without entropy = -89.10101747 energy(sigma->0) = -89.09327456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1088495E-01 (-0.4764134E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0389221 magnetization
Broyden mixing:
rms(total) = 0.32908E-01 rms(broyden)= 0.32894E-01
rms(prec ) = 0.58850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
2.3701 2.3701 0.9172 1.1288 1.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3095.82511095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75935736
PAW double counting = 5631.03022136 -5569.52847361
entropy T*S EENTRO = 0.01161623
eigenvalues EBANDS = -575.33184286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07851815 eV
energy without entropy = -89.09013438 energy(sigma->0) = -89.08239023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2446900E-02 (-0.1032603E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0443203 magnetization
Broyden mixing:
rms(total) = 0.11899E-01 rms(broyden)= 0.11893E-01
rms(prec ) = 0.31978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
2.7245 2.2105 0.9662 1.1604 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3097.61519382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70812200
PAW double counting = 5562.61179928 -5501.06867418
entropy T*S EENTRO = 0.01161616
eigenvalues EBANDS = -573.53434882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08096505 eV
energy without entropy = -89.09258121 energy(sigma->0) = -89.08483711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2270373E-02 (-0.2913219E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0449859 magnetization
Broyden mixing:
rms(total) = 0.11130E-01 rms(broyden)= 0.11129E-01
rms(prec ) = 0.22655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
2.7856 2.7856 1.4300 0.9471 1.1914 1.1219 1.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3100.23181642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78862240
PAW double counting = 5567.25829506 -5505.70916058
entropy T*S EENTRO = 0.01161599
eigenvalues EBANDS = -571.00650621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08323543 eV
energy without entropy = -89.09485142 energy(sigma->0) = -89.08710742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) :-0.5317881E-02 (-0.1729072E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0442488 magnetization
Broyden mixing:
rms(total) = 0.63268E-02 rms(broyden)= 0.63251E-02
rms(prec ) = 0.11951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
3.8843 2.3648 2.3648 0.9328 1.1050 1.1050 1.0397 1.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3101.87927113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79220778
PAW double counting = 5557.49565124 -5495.93958162
entropy T*S EENTRO = 0.01161578
eigenvalues EBANDS = -569.37488968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08855331 eV
energy without entropy = -89.10016909 energy(sigma->0) = -89.09242523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2497987E-02 (-0.6598810E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0432124 magnetization
Broyden mixing:
rms(total) = 0.40931E-02 rms(broyden)= 0.40919E-02
rms(prec ) = 0.75163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
4.7818 2.6328 2.2590 0.9144 1.1800 1.1838 1.1838 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3102.95629970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82623749
PAW double counting = 5568.92639347 -5507.37253484
entropy T*S EENTRO = 0.01161599
eigenvalues EBANDS = -568.33217802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09105129 eV
energy without entropy = -89.10266728 energy(sigma->0) = -89.09492329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3158087E-02 (-0.6997618E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0433430 magnetization
Broyden mixing:
rms(total) = 0.31795E-02 rms(broyden)= 0.31775E-02
rms(prec ) = 0.48205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
5.7231 2.7349 2.0343 1.8136 1.0768 1.0768 1.1411 1.1411 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3103.14294003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81421096
PAW double counting = 5563.15435689 -5501.60142102
entropy T*S EENTRO = 0.01161624
eigenvalues EBANDS = -568.13574674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09420938 eV
energy without entropy = -89.10582562 energy(sigma->0) = -89.09808146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7908669E-03 (-0.8460704E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0435193 magnetization
Broyden mixing:
rms(total) = 0.16528E-02 rms(broyden)= 0.16525E-02
rms(prec ) = 0.28815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
6.3259 2.9292 2.3095 2.0344 1.1418 1.1418 1.1803 1.1803 0.9287 1.0606
1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3103.11262401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80932133
PAW double counting = 5564.10241430 -5502.54873479
entropy T*S EENTRO = 0.01161614
eigenvalues EBANDS = -568.16270753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09500025 eV
energy without entropy = -89.10661638 energy(sigma->0) = -89.09887229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.1020454E-02 (-0.2227377E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0436511 magnetization
Broyden mixing:
rms(total) = 0.17299E-02 rms(broyden)= 0.17283E-02
rms(prec ) = 0.23914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
6.7399 3.2024 2.5462 2.0231 1.0906 1.0906 1.3809 1.1532 1.1532 0.9591
0.9591 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3103.14152142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80782232
PAW double counting = 5565.95438619 -5504.40059903
entropy T*S EENTRO = 0.01161603
eigenvalues EBANDS = -568.13343911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09602070 eV
energy without entropy = -89.10763673 energy(sigma->0) = -89.09989271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2518287E-03 (-0.4549501E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0436603 magnetization
Broyden mixing:
rms(total) = 0.73063E-03 rms(broyden)= 0.73012E-03
rms(prec ) = 0.10436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9511
7.1000 3.6347 2.6139 2.1494 1.4532 1.1109 1.1109 1.1309 1.1309 0.9204
0.9204 1.0444 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3103.13640847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80748294
PAW double counting = 5565.44331408 -5503.88980544
entropy T*S EENTRO = 0.01161608
eigenvalues EBANDS = -568.13818605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09627253 eV
energy without entropy = -89.10788861 energy(sigma->0) = -89.10014456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1409869E-03 (-0.1554947E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0436812 magnetization
Broyden mixing:
rms(total) = 0.43420E-03 rms(broyden)= 0.43406E-03
rms(prec ) = 0.62680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.4783 4.2190 2.5150 2.5150 1.8814 1.0810 1.0810 1.1400 1.1400 1.1639
1.1639 1.1262 0.9379 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3103.11373154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80615667
PAW double counting = 5565.67141880 -5504.11771866
entropy T*S EENTRO = 0.01161607
eigenvalues EBANDS = -568.15986918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09641352 eV
energy without entropy = -89.10802959 energy(sigma->0) = -89.10028554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.1035664E-03 (-0.2216648E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0435347 magnetization
Broyden mixing:
rms(total) = 0.45629E-03 rms(broyden)= 0.45594E-03
rms(prec ) = 0.59370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9492
7.4698 4.3062 2.6539 2.6539 1.9240 1.0315 1.0315 1.2401 1.1278 1.1278
1.0234 1.0234 0.8946 0.8946 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3103.11234120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80660037
PAW double counting = 5565.65272464 -5504.09931769
entropy T*S EENTRO = 0.01161610
eigenvalues EBANDS = -568.16151362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09651708 eV
energy without entropy = -89.10813318 energy(sigma->0) = -89.10038912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1174536E-04 (-0.2787926E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0435446 magnetization
Broyden mixing:
rms(total) = 0.42504E-03 rms(broyden)= 0.42499E-03
rms(prec ) = 0.54064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9739
7.6277 4.5905 2.6862 2.6862 1.9448 1.2201 1.2201 1.1137 1.1137 1.3864
1.1254 1.1254 0.9641 0.9641 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3103.10880609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80641180
PAW double counting = 5565.44351478 -5503.89005137
entropy T*S EENTRO = 0.01161609
eigenvalues EBANDS = -568.16492835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09652883 eV
energy without entropy = -89.10814492 energy(sigma->0) = -89.10040086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.1100078E-04 (-0.5049409E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0435570 magnetization
Broyden mixing:
rms(total) = 0.33611E-03 rms(broyden)= 0.33590E-03
rms(prec ) = 0.43253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
7.8177 4.7470 2.7416 2.5322 1.9334 1.7659 1.1091 1.1091 1.1278 1.1278
1.0995 1.0995 0.9511 0.9511 0.8641 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3103.11095861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80645275
PAW double counting = 5565.20374098 -5503.65027119
entropy T*S EENTRO = 0.01161608
eigenvalues EBANDS = -568.16283417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09653983 eV
energy without entropy = -89.10815590 energy(sigma->0) = -89.10041185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2442123E-05 (-0.1473817E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0435570 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.17056313
-Hartree energ DENC = -3103.11105875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80646617
PAW double counting = 5565.27617289 -5503.72265435
entropy T*S EENTRO = 0.01161607
eigenvalues EBANDS = -568.16279863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09654227 eV
energy without entropy = -89.10815835 energy(sigma->0) = -89.10041430
--------------------------------------------------------------------------------------------------------
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 -79.5722 2 -79.1885 3 -79.9977 4 -80.6175 5 -93.2041
6 -92.9408 7 -93.4993 8 -93.0078 9 -39.7377 10 -39.7433
11 -39.4578 12 -39.4059 13 -40.1102 14 -40.1099 15 -39.0268
16 -38.9120 17 -39.4860 18 -43.6222
E-fermi : -5.0931 XC(G=0): -2.5882 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9809 2.00000
2 -24.1538 2.00000
3 -23.6553 2.00000
4 -23.0276 2.00000
5 -14.7545 2.00000
6 -13.4350 2.00000
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10 -10.2501 2.00000
11 -9.6290 2.00000
12 -9.3026 2.00000
13 -9.2316 2.00000
14 -8.8924 2.00000
15 -8.3747 2.00000
16 -8.3525 2.00000
17 -8.1837 2.00000
18 -7.5351 2.00000
19 -7.3499 2.00000
20 -7.0132 2.00000
21 -6.7943 2.00000
22 -6.4454 2.00000
23 -6.2378 2.00000
24 -5.7961 2.00001
25 -5.2572 1.99019
26 -0.0652 -0.00000
27 0.1127 -0.00000
28 0.2398 0.00000
29 0.6523 0.00000
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31 1.0863 0.00000
32 1.3279 0.00000
33 1.5414 0.00000
34 1.6074 0.00000
35 1.6221 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9814 2.00000
2 -24.1542 2.00000
3 -23.6558 2.00000
4 -23.0281 2.00000
5 -14.7547 2.00000
6 -13.4355 2.00000
7 -13.1403 2.00000
8 -11.6595 2.00000
9 -10.6160 2.00000
10 -10.2507 2.00000
11 -9.6297 2.00000
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14 -8.8918 2.00000
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19 -7.3508 2.00000
20 -7.0146 2.00000
21 -6.7955 2.00000
22 -6.4468 2.00000
23 -6.2378 2.00000
24 -5.7980 2.00001
25 -5.2583 1.99271
26 0.0445 -0.00000
27 0.1967 -0.00000
28 0.2581 0.00000
29 0.6223 0.00000
30 0.7086 0.00000
31 1.0333 0.00000
32 1.1610 0.00000
33 1.4761 0.00000
34 1.5306 0.00000
35 1.7152 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9814 2.00000
2 -24.1543 2.00000
3 -23.6557 2.00000
4 -23.0282 2.00000
5 -14.7540 2.00000
6 -13.4372 2.00000
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8 -11.6580 2.00000
9 -10.6132 2.00000
10 -10.2493 2.00000
11 -9.6304 2.00000
12 -9.3173 2.00000
13 -9.2308 2.00000
14 -8.8909 2.00000
15 -8.3753 2.00000
16 -8.3529 2.00000
17 -8.1813 2.00000
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19 -7.3478 2.00000
20 -7.0123 2.00000
21 -6.7879 2.00000
22 -6.4450 2.00000
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24 -5.8054 2.00001
25 -5.2657 2.00881
26 -0.0553 -0.00000
27 0.1667 -0.00000
28 0.2927 0.00000
29 0.6570 0.00000
30 0.8879 0.00000
31 1.1013 0.00000
32 1.2412 0.00000
33 1.4245 0.00000
34 1.5515 0.00000
35 1.6476 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9813 2.00000
2 -24.1543 2.00000
3 -23.6557 2.00000
4 -23.0281 2.00000
5 -14.7548 2.00000
6 -13.4354 2.00000
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9 -10.6165 2.00000
10 -10.2506 2.00000
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22 -6.4477 2.00000
23 -6.2384 2.00000
24 -5.7969 2.00001
25 -5.2576 1.99108
26 0.0276 -0.00000
27 0.1226 -0.00000
28 0.2571 0.00000
29 0.5926 0.00000
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31 1.1036 0.00000
32 1.2846 0.00000
33 1.4181 0.00000
34 1.5755 0.00000
35 1.6674 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9813 2.00000
2 -24.1543 2.00000
3 -23.6556 2.00000
4 -23.0281 2.00000
5 -14.7540 2.00000
6 -13.4373 2.00000
7 -13.1405 2.00000
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9 -10.6123 2.00000
10 -10.2494 2.00000
11 -9.6306 2.00000
12 -9.3172 2.00000
13 -9.2318 2.00000
14 -8.8897 2.00000
15 -8.3755 2.00000
16 -8.3527 2.00000
17 -8.1819 2.00000
18 -7.5329 2.00000
19 -7.3477 2.00000
20 -7.0131 2.00000
21 -6.7882 2.00000
22 -6.4456 2.00000
23 -6.2364 2.00000
24 -5.8066 2.00001
25 -5.2658 2.00910
26 0.0614 -0.00000
27 0.1870 -0.00000
28 0.3589 0.00000
29 0.6213 0.00000
30 0.8179 0.00000
31 1.0345 0.00000
32 1.2090 0.00000
33 1.3807 0.00000
34 1.4428 0.00000
35 1.5245 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9813 2.00000
2 -24.1543 2.00000
3 -23.6557 2.00000
4 -23.0281 2.00000
5 -14.7541 2.00000
6 -13.4371 2.00000
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10 -10.2492 2.00000
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14 -8.8909 2.00000
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17 -8.1816 2.00000
18 -7.5334 2.00000
19 -7.3481 2.00000
20 -7.0106 2.00000
21 -6.7880 2.00000
22 -6.4468 2.00000
23 -6.2368 2.00000
24 -5.8055 2.00001
25 -5.2652 2.00794
26 -0.0131 -0.00000
27 0.1179 -0.00000
28 0.4082 0.00000
29 0.6759 0.00000
30 0.9344 0.00000
31 1.0567 0.00000
32 1.2302 0.00000
33 1.3156 0.00000
34 1.4657 0.00000
35 1.5901 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9814 2.00000
2 -24.1542 2.00000
3 -23.6558 2.00000
4 -23.0281 2.00000
5 -14.7547 2.00000
6 -13.4355 2.00000
7 -13.1403 2.00000
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10 -10.2505 2.00000
11 -9.6298 2.00000
12 -9.3030 2.00000
13 -9.2338 2.00000
14 -8.8917 2.00000
15 -8.3757 2.00000
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18 -7.5358 2.00000
19 -7.3512 2.00000
20 -7.0130 2.00000
21 -6.7957 2.00000
22 -6.4483 2.00000
23 -6.2375 2.00000
24 -5.7980 2.00001
25 -5.2580 1.99208
26 0.0128 -0.00000
27 0.2733 0.00000
28 0.3201 0.00000
29 0.6214 0.00000
30 0.7940 0.00000
31 0.9428 0.00000
32 1.2350 0.00000
33 1.3558 0.00000
34 1.5654 0.00000
35 1.6258 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.9809 2.00000
2 -24.1539 2.00000
3 -23.6554 2.00000
4 -23.0277 2.00000
5 -14.7539 2.00000
6 -13.4370 2.00000
7 -13.1402 2.00000
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9 -10.6116 2.00000
10 -10.2490 2.00000
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12 -9.3171 2.00000
13 -9.2323 2.00000
14 -8.8893 2.00000
15 -8.3752 2.00000
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17 -8.1817 2.00000
18 -7.5326 2.00000
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20 -7.0111 2.00000
21 -6.7878 2.00000
22 -6.4467 2.00000
23 -6.2355 2.00000
24 -5.8060 2.00001
25 -5.2653 2.00804
26 0.0354 -0.00000
27 0.1839 -0.00000
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30 0.9344 0.00000
31 1.1279 0.00000
32 1.2155 0.00000
33 1.2914 0.00000
34 1.4161 0.00000
35 1.6010 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
13.658 -16.734 -0.051 -0.025 0.010 0.064 0.032 -0.013
-16.734 20.532 0.064 0.032 -0.013 -0.081 -0.041 0.016
-0.051 0.064 -10.237 0.010 -0.039 12.644 -0.014 0.052
-0.025 0.032 0.010 -10.231 0.059 -0.014 12.635 -0.079
0.010 -0.013 -0.039 0.059 -10.313 0.052 -0.079 12.746
0.064 -0.081 12.644 -0.014 0.052 -15.535 0.019 -0.070
0.032 -0.041 -0.014 12.635 -0.079 0.019 -15.523 0.106
-0.013 0.016 0.052 -0.079 12.746 -0.070 0.106 -15.672
total augmentation occupancy for first ion, spin component: 1
2.993 0.563 0.176 0.086 -0.038 0.072 0.035 -0.015
0.563 0.139 0.166 0.082 -0.033 0.033 0.016 -0.007
0.176 0.166 2.279 -0.028 0.074 0.292 -0.016 0.054
0.086 0.082 -0.028 2.282 -0.112 -0.016 0.285 -0.081
-0.038 -0.033 0.074 -0.112 2.425 0.054 -0.081 0.395
0.072 0.033 0.292 -0.016 0.054 0.042 -0.005 0.015
0.035 0.016 -0.016 0.285 -0.081 -0.005 0.041 -0.022
-0.015 -0.007 0.054 -0.081 0.395 0.015 -0.022 0.072
------------------------ 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 -18.44193 1337.68236 -180.07200 -82.97626 -102.44586 -703.07879
Hartree 743.05045 1721.34401 638.71844 -50.19883 -61.51027 -485.10177
E(xc) -204.31789 -203.34792 -204.50279 -0.02657 -0.32444 -0.67858
Local -1309.33717 -3605.59426 -1052.22249 128.81701 156.61028 1171.84337
n-local 13.37512 14.93463 16.20793 -1.96888 1.28290 1.95251
augment 7.99226 6.14251 7.96629 0.57369 0.23148 0.39759
Kinetic 758.17453 717.29815 763.92965 6.56187 5.57215 13.08687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9715946 -4.0074569 -2.4419148 0.7820176 -0.5837629 -1.5787951
in kB -3.1588442 -6.4206566 -3.9123805 1.2529309 -0.9352918 -2.5295097
external PRESSURE = -4.4972938 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
-----------------------------------------------------------------------------------------------
-.474E+02 0.205E+03 0.733E+02 0.515E+02 -.225E+03 -.837E+02 -.406E+01 0.208E+02 0.105E+02 0.337E-03 -.726E-03 -.465E-03
-.864E+02 -.347E+02 0.144E+03 0.789E+02 0.353E+02 -.154E+03 0.746E+01 -.444E+00 0.977E+01 0.186E-03 0.289E-03 0.241E-03
0.561E+02 0.723E+02 -.186E+03 -.475E+02 -.797E+02 0.202E+03 -.852E+01 0.740E+01 -.163E+02 -.285E-03 0.304E-03 -.473E-03
0.876E+02 -.119E+03 -.956E+01 -.793E+02 0.107E+03 0.114E+01 -.829E+01 0.121E+02 0.825E+01 0.290E-03 0.979E-04 -.253E-03
0.119E+03 0.142E+03 -.138E+02 -.121E+03 -.145E+03 0.133E+02 0.213E+01 0.270E+01 0.413E+00 0.736E-04 -.722E-03 -.674E-03
-.176E+03 0.659E+02 0.455E+02 0.180E+03 -.656E+02 -.457E+02 -.328E+01 -.133E+00 0.138E+00 0.178E-03 -.613E-03 -.214E-04
0.105E+03 -.771E+02 -.147E+03 -.108E+03 0.780E+02 0.150E+03 0.273E+01 -.103E+01 -.311E+01 0.125E-03 0.128E-02 -.778E-03
-.603E+02 -.147E+03 0.607E+02 0.690E+02 0.153E+03 -.654E+02 -.849E+01 -.593E+01 0.428E+01 -.444E-03 0.370E-03 0.366E-03
0.105E+02 0.421E+02 -.295E+02 -.106E+02 -.448E+02 0.315E+02 0.273E-01 0.255E+01 -.199E+01 -.156E-04 -.103E-03 -.637E-04
0.463E+02 0.156E+02 0.268E+02 -.487E+02 -.155E+02 -.287E+02 0.246E+01 -.778E-01 0.197E+01 -.166E-04 -.548E-04 -.451E-04
-.324E+02 0.205E+02 0.401E+02 0.336E+02 -.216E+02 -.426E+02 -.135E+01 0.113E+01 0.260E+01 0.510E-04 -.908E-04 -.295E-04
-.467E+02 0.501E+01 -.277E+02 0.485E+02 -.486E+01 0.299E+02 -.201E+01 -.281E+00 -.228E+01 0.479E-04 -.394E-04 -.231E-04
0.524E+02 -.124E+02 -.134E+02 -.561E+02 0.128E+02 0.134E+02 0.328E+01 -.472E+00 0.112E+00 -.140E-04 0.495E-04 -.164E-04
-.679E+01 -.219E+02 -.497E+02 0.829E+01 0.231E+02 0.527E+02 -.132E+01 -.119E+01 -.282E+01 0.518E-05 0.970E-04 0.188E-05
0.118E+02 -.442E+02 0.218E+02 -.125E+02 0.460E+02 -.224E+02 0.903E+00 -.195E+01 0.632E+00 0.185E-04 -.271E-04 0.531E-04
-.132E+02 -.245E+02 0.449E+02 0.141E+02 0.252E+02 -.480E+02 -.497E+00 -.802E+00 0.290E+01 0.398E-04 0.792E-04 -.162E-04
-.385E+02 -.298E+02 -.212E+02 0.404E+02 0.308E+02 0.230E+02 -.195E+01 -.114E+01 -.206E+01 -.585E-04 0.391E-04 -.197E-04
0.387E+02 -.857E+02 0.253E+02 -.402E+02 0.907E+02 -.271E+02 0.135E+01 -.520E+01 0.221E+01 0.152E-03 -.690E-03 0.335E-03
-----------------------------------------------------------------------------------------------
0.194E+02 -.281E+02 -.153E+02 0.426E-13 0.142E-13 -.249E-13 -.194E+02 0.281E+02 0.152E+02 0.670E-03 -.458E-03 -.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68384 2.22123 4.83338 0.116019 0.169153 0.099442
5.26074 4.75916 4.14507 -0.016310 0.225693 0.053487
3.30037 3.61023 6.72133 0.005769 -0.051857 -0.044649
3.46714 5.99096 5.53297 0.003071 0.244142 -0.159648
3.31278 2.28270 5.73443 0.068511 -0.108872 -0.058421
5.89464 3.27995 4.42868 0.010382 0.214681 -0.001829
2.88148 5.17529 6.86631 -0.067606 -0.109851 0.009754
5.03474 6.42139 4.31059 0.194218 0.172536 -0.398028
3.28976 1.11030 6.63957 -0.040371 -0.092575 -0.011080
2.14054 2.32793 4.81334 -0.004873 0.011231 0.064342
6.53890 2.73686 3.19282 -0.090568 0.056792 0.141318
6.88377 3.40489 5.55570 -0.141234 -0.124410 -0.127644
1.43093 5.38211 6.82050 -0.429493 -0.023735 0.060862
3.46849 5.70351 8.10478 0.180526 0.086977 0.214958
3.93530 7.63638 4.25975 0.184708 -0.202935 0.050013
5.31877 6.79484 2.89543 0.404496 -0.087938 -0.130029
5.99460 6.96350 5.33134 -0.135565 -0.117119 -0.209974
3.26408 6.92393 5.12458 -0.241679 -0.261914 0.447126
-----------------------------------------------------------------------------------
total drift: 0.019227 -0.011499 -0.029402
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0965422713 eV
energy without entropy= -89.1081583458 energy(sigma->0) = -89.10041430
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.962 0.006 4.207
2 1.233 2.971 0.004 4.208
3 1.236 2.976 0.005 4.217
4 1.247 2.960 0.007 4.214
5 0.674 0.955 0.302 1.931
6 0.668 0.946 0.303 1.918
7 0.679 0.972 0.301 1.952
8 0.658 0.889 0.230 1.776
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.155 0.001 0.000 0.155
14 0.154 0.001 0.000 0.154
15 0.149 0.001 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.128 0.006 0.000 0.134
--------------------------------------------------
tot 9.13 15.64 1.16 25.93
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.874
User time (sec): 161.018
System time (sec): 0.856
Elapsed time (sec): 162.080
Maximum memory used (kb): 893344.
Average memory used (kb): N/A
Minor page faults: 162727
Major page faults: 0
Voluntary context switches: 3118