./iterations/neb0_image01_iter36_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 22:08:44
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 0.241 0.472- 5 1.64 6 1.64
2 0.552 0.476 0.369- 6 1.64 8 1.65
3 0.334 0.379 0.658- 5 1.64 7 1.65
4 0.270 0.645 0.621- 18 0.97 7 1.65
5 0.329 0.250 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.332 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.267 0.515 0.724- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.530 0.639 0.373- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.318 0.125 0.640- 5 1.49
10 0.214 0.261 0.464- 5 1.49
11 0.672 0.253 0.329- 6 1.48
12 0.684 0.352 0.552- 6 1.49
13 0.123 0.492 0.745- 7 1.48
14 0.341 0.538 0.851- 7 1.49
15 0.388 0.674 0.345- 8 1.48
16 0.617 0.705 0.270- 8 1.50
17 0.562 0.689 0.511- 8 1.50
18 0.344 0.707 0.618- 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)
0.467603480 0.241477730 0.472208840
0.551579810 0.475503920 0.368648380
0.333776190 0.379338330 0.658400110
0.269936660 0.644537640 0.620852460
0.328505030 0.249658730 0.558799790
0.598768830 0.331663400 0.431078330
0.266993410 0.515049390 0.723838860
0.529667780 0.639105440 0.373037720
0.318482730 0.125094320 0.639584000
0.214304850 0.260538380 0.463995000
0.672386620 0.253227620 0.328895450
0.683877090 0.351722060 0.551657020
0.122573980 0.492219530 0.745333620
0.341262360 0.538463570 0.850656320
0.388366920 0.674179720 0.344816510
0.616603290 0.704741030 0.270035870
0.561767380 0.688888140 0.511321640
0.343629700 0.707108990 0.617898090
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)
0.46760348 0.24147773 0.47220884
0.55157981 0.47550392 0.36864838
0.33377619 0.37933833 0.65840011
0.26993666 0.64453764 0.62085246
0.32850503 0.24965873 0.55879979
0.59876883 0.33166340 0.43107833
0.26699341 0.51504939 0.72383886
0.52966778 0.63910544 0.37303772
0.31848273 0.12509432 0.63958400
0.21430485 0.26053838 0.46399500
0.67238662 0.25322762 0.32889545
0.68387709 0.35172206 0.55165702
0.12257398 0.49221953 0.74533362
0.34126236 0.53846357 0.85065632
0.38836692 0.67417972 0.34481651
0.61660329 0.70474103 0.27003587
0.56176738 0.68888814 0.51132164
0.34362970 0.70710899 0.61789809
position of ions in cartesian coordinates (Angst):
4.67603480 2.41477730 4.72208840
5.51579810 4.75503920 3.68648380
3.33776190 3.79338330 6.58400110
2.69936660 6.44537640 6.20852460
3.28505030 2.49658730 5.58799790
5.98768830 3.31663400 4.31078330
2.66993410 5.15049390 7.23838860
5.29667780 6.39105440 3.73037720
3.18482730 1.25094320 6.39584000
2.14304850 2.60538380 4.63995000
6.72386620 2.53227620 3.28895450
6.83877090 3.51722060 5.51657020
1.22573980 4.92219530 7.45333620
3.41262360 5.38463570 8.50656320
3.88366920 6.74179720 3.44816510
6.16603290 7.04741030 2.70035870
5.61767380 6.88888140 5.11321640
3.43629700 7.07108990 6.17898090
--------------------------------------------------------------------------------------------------------
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 1346
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 : 624
total energy-change (2. order) : 0.3665812E+03 (-0.1429810E+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 = 875.94786936
-Hartree energ DENC = -2670.37678947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86943366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00337263
eigenvalues EBANDS = -271.58075455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.58120437 eV
energy without entropy = 366.58457700 energy(sigma->0) = 366.58232858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3634833E+03 (-0.3501476E+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 = 875.94786936
-Hartree energ DENC = -2670.37678947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86943366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00222958
eigenvalues EBANDS = -635.06963309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.09792804 eV
energy without entropy = 3.09569846 energy(sigma->0) = 3.09718485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9870149E+02 (-0.9835342E+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 = 875.94786936
-Hartree energ DENC = -2670.37678947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86943366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02062376
eigenvalues EBANDS = -733.78951511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60355980 eV
energy without entropy = -95.62418356 energy(sigma->0) = -95.61043438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4581216E+01 (-0.4571246E+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 = 875.94786936
-Hartree energ DENC = -2670.37678947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86943366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02597951
eigenvalues EBANDS = -738.37608642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18477536 eV
energy without entropy = -100.21075487 energy(sigma->0) = -100.19343520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9255296E-01 (-0.9249693E-01)
number of electron 50.0000088 magnetization
augmentation part 2.6749411 magnetization
Broyden mixing:
rms(total) = 0.22224E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2670.37678947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86943366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02554997
eigenvalues EBANDS = -738.46820984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27732832 eV
energy without entropy = -100.30287829 energy(sigma->0) = -100.28584498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8622858E+01 (-0.3105901E+01)
number of electron 50.0000075 magnetization
augmentation part 2.1119665 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11680E+01
rms(prec ) = 0.13018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2773.33252750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62946605
PAW double counting = 3104.73038485 -3043.14722596
entropy T*S EENTRO = 0.01789020
eigenvalues EBANDS = -632.13547896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65447077 eV
energy without entropy = -91.67236096 energy(sigma->0) = -91.66043417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8172560E+00 (-0.1836975E+00)
number of electron 50.0000073 magnetization
augmentation part 2.0247425 magnetization
Broyden mixing:
rms(total) = 0.48305E+00 rms(broyden)= 0.48298E+00
rms(prec ) = 0.58967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.1414 1.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2799.46892703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71627560
PAW double counting = 4728.64806596 -4667.17824720
entropy T*S EENTRO = 0.01657416
eigenvalues EBANDS = -607.15397685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83721480 eV
energy without entropy = -90.85378896 energy(sigma->0) = -90.84273952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815726E+00 (-0.5626064E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0480398 magnetization
Broyden mixing:
rms(total) = 0.16807E+00 rms(broyden)= 0.16806E+00
rms(prec ) = 0.22901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2061 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2814.44045401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95260574
PAW double counting = 5439.18589107 -5377.71906685
entropy T*S EENTRO = 0.01592971
eigenvalues EBANDS = -593.03356838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45564217 eV
energy without entropy = -90.47157188 energy(sigma->0) = -90.46095207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8626605E-01 (-0.1373758E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0511740 magnetization
Broyden mixing:
rms(total) = 0.42874E-01 rms(broyden)= 0.42851E-01
rms(prec ) = 0.85433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
2.3648 1.1068 1.1068 1.4700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2830.57727844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98977983
PAW double counting = 5748.21584416 -5686.80576498
entropy T*S EENTRO = 0.01573719
eigenvalues EBANDS = -577.79071445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36937612 eV
energy without entropy = -90.38511331 energy(sigma->0) = -90.37462185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5843628E-02 (-0.4417827E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0405625 magnetization
Broyden mixing:
rms(total) = 0.31229E-01 rms(broyden)= 0.31217E-01
rms(prec ) = 0.53868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.2844 2.2844 0.9048 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2839.17163780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34896206
PAW double counting = 5782.56618160 -5721.16992369
entropy T*S EENTRO = 0.01552666
eigenvalues EBANDS = -569.53566189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36353250 eV
energy without entropy = -90.37905916 energy(sigma->0) = -90.36870805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3819430E-02 (-0.6529781E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0424738 magnetization
Broyden mixing:
rms(total) = 0.14482E-01 rms(broyden)= 0.14481E-01
rms(prec ) = 0.32820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
2.6685 1.9727 1.0860 1.0860 1.2210 1.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2840.44698829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31286232
PAW double counting = 5732.18562152 -5670.75784933
entropy T*S EENTRO = 0.01538749
eigenvalues EBANDS = -568.25940619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36735193 eV
energy without entropy = -90.38273941 energy(sigma->0) = -90.37248109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3433720E-02 (-0.6549080E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0467102 magnetization
Broyden mixing:
rms(total) = 0.12319E-01 rms(broyden)= 0.12309E-01
rms(prec ) = 0.22709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.7072 2.5451 0.9513 1.1297 1.1297 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2842.77968548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37873905
PAW double counting = 5729.01775534 -5667.57668432
entropy T*S EENTRO = 0.01530107
eigenvalues EBANDS = -566.00923186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37078565 eV
energy without entropy = -90.38608671 energy(sigma->0) = -90.37588600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2743644E-02 (-0.1158665E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0460661 magnetization
Broyden mixing:
rms(total) = 0.76457E-02 rms(broyden)= 0.76451E-02
rms(prec ) = 0.14707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
3.4394 2.4311 2.1348 0.9365 1.0915 1.0915 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2843.68992719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36618793
PAW double counting = 5710.40530270 -5648.96082641
entropy T*S EENTRO = 0.01528845
eigenvalues EBANDS = -565.09257533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37352929 eV
energy without entropy = -90.38881773 energy(sigma->0) = -90.37862544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2998981E-02 (-0.1619244E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0442664 magnetization
Broyden mixing:
rms(total) = 0.58294E-02 rms(broyden)= 0.58254E-02
rms(prec ) = 0.92907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
4.3787 2.5685 2.2666 1.1335 1.1335 1.0673 0.9099 0.9986 0.9986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.17175917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40336900
PAW double counting = 5722.47551666 -5661.03235713
entropy T*S EENTRO = 0.01524430
eigenvalues EBANDS = -563.64956249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37652827 eV
energy without entropy = -90.39177257 energy(sigma->0) = -90.38160970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2102928E-02 (-0.3498349E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0435712 magnetization
Broyden mixing:
rms(total) = 0.39548E-02 rms(broyden)= 0.39537E-02
rms(prec ) = 0.60447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7639
5.1524 2.6703 2.3385 1.0671 1.0671 1.3720 1.0855 1.0855 0.9005 0.9005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.56878395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40959679
PAW double counting = 5724.35285103 -5662.91169446
entropy T*S EENTRO = 0.01521158
eigenvalues EBANDS = -563.25883275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37863120 eV
energy without entropy = -90.39384278 energy(sigma->0) = -90.38370172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1305862E-02 (-0.5894144E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0449778 magnetization
Broyden mixing:
rms(total) = 0.34160E-02 rms(broyden)= 0.34127E-02
rms(prec ) = 0.47914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
5.7903 2.9416 2.5962 1.7715 1.0052 1.0052 1.1346 1.1346 1.0263 1.0263
0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.59978573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40191874
PAW double counting = 5721.08843473 -5659.64422117
entropy T*S EENTRO = 0.01519445
eigenvalues EBANDS = -563.22449864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37993706 eV
energy without entropy = -90.39513151 energy(sigma->0) = -90.38500188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.8852609E-03 (-0.1764981E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0451797 magnetization
Broyden mixing:
rms(total) = 0.18976E-02 rms(broyden)= 0.18969E-02
rms(prec ) = 0.24632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8405
6.4215 3.0323 2.4663 2.0281 0.9886 0.9886 1.1299 1.1299 1.0353 1.0353
0.8724 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.64652538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39940604
PAW double counting = 5721.84360215 -5660.39912998
entropy T*S EENTRO = 0.01519764
eigenvalues EBANDS = -563.17639336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38082232 eV
energy without entropy = -90.39601997 energy(sigma->0) = -90.38588820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1768542E-03 (-0.3676511E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0451232 magnetization
Broyden mixing:
rms(total) = 0.12693E-02 rms(broyden)= 0.12690E-02
rms(prec ) = 0.16966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
6.6066 3.4369 2.5557 2.5557 1.5780 1.1327 1.1327 1.0739 1.0739 0.8989
0.8989 0.9799 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.60441073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39684752
PAW double counting = 5721.58437404 -5660.13959766
entropy T*S EENTRO = 0.01519612
eigenvalues EBANDS = -563.21642904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38099918 eV
energy without entropy = -90.39619530 energy(sigma->0) = -90.38606455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2511238E-03 (-0.6213365E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0446636 magnetization
Broyden mixing:
rms(total) = 0.70899E-03 rms(broyden)= 0.70807E-03
rms(prec ) = 0.92591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9147
7.2782 3.9999 2.6427 2.3217 1.6317 0.9801 0.9801 1.1101 1.1101 1.0684
1.0684 0.9311 0.8896 0.7940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.62170548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39803247
PAW double counting = 5723.57740775 -5662.13315275
entropy T*S EENTRO = 0.01519659
eigenvalues EBANDS = -563.20004945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38125030 eV
energy without entropy = -90.39644689 energy(sigma->0) = -90.38631583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1817694E-04 (-0.4674325E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0446323 magnetization
Broyden mixing:
rms(total) = 0.66156E-03 rms(broyden)= 0.66148E-03
rms(prec ) = 0.84229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
7.3830 4.1428 2.6719 2.2979 1.8356 1.0187 1.0187 1.1136 1.1136 1.1340
1.1340 1.0064 1.0064 0.8842 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.62136290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39819578
PAW double counting = 5723.56285844 -5662.11870969
entropy T*S EENTRO = 0.01519565
eigenvalues EBANDS = -563.20046632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38126848 eV
energy without entropy = -90.39646413 energy(sigma->0) = -90.38633369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4125185E-04 (-0.7132882E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0446773 magnetization
Broyden mixing:
rms(total) = 0.20921E-03 rms(broyden)= 0.20889E-03
rms(prec ) = 0.28038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9428
7.6853 4.5664 2.6490 2.6490 1.8986 1.4810 0.9936 0.9936 1.1241 1.1241
1.1440 1.1440 0.9356 0.9356 0.8806 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.61124007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39792416
PAW double counting = 5722.84212171 -5661.39796914
entropy T*S EENTRO = 0.01519408
eigenvalues EBANDS = -563.21036103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38130973 eV
energy without entropy = -90.39650380 energy(sigma->0) = -90.38637442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1979941E-04 (-0.5037769E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0447617 magnetization
Broyden mixing:
rms(total) = 0.24580E-03 rms(broyden)= 0.24561E-03
rms(prec ) = 0.30836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9195
7.7778 4.7556 2.7409 2.7409 2.1290 1.6689 1.0110 1.0110 1.0312 1.0312
1.0522 1.0522 0.9803 0.9803 0.9143 0.9143 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.59889755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39731043
PAW double counting = 5722.40570596 -5660.96144525
entropy T*S EENTRO = 0.01519261
eigenvalues EBANDS = -563.22221629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38132953 eV
energy without entropy = -90.39652214 energy(sigma->0) = -90.38639373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4098015E-05 (-0.9844644E-07)
number of electron 50.0000073 magnetization
augmentation part 2.0447617 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.94786936
-Hartree energ DENC = -2845.60020254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39740850
PAW double counting = 5722.43321522 -5660.98899123
entropy T*S EENTRO = 0.01519238
eigenvalues EBANDS = -563.22097652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38133363 eV
energy without entropy = -90.39652601 energy(sigma->0) = -90.38639775
--------------------------------------------------------------------------------------------------------
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 -79.6006 2 -79.7275 3 -79.6817 4 -79.6722 5 -93.0689
6 -93.0709 7 -93.0127 8 -92.8662 9 -39.6282 10 -39.6005
11 -39.5994 12 -39.5892 13 -39.5905 14 -39.6878 15 -39.7426
16 -39.7650 17 -39.8394 18 -44.0158
E-fermi : -5.7502 XC(G=0): -2.6516 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2117 2.00000
2 -24.0061 2.00000
3 -23.6783 2.00000
4 -23.3179 2.00000
5 -14.0721 2.00000
6 -13.4916 2.00000
7 -12.6414 2.00000
8 -11.6081 2.00000
9 -10.5456 2.00000
10 -9.7905 2.00000
11 -9.4336 2.00000
12 -9.3174 2.00000
13 -8.9746 2.00000
14 -8.5830 2.00000
15 -8.4575 2.00000
16 -8.1950 2.00000
17 -7.8789 2.00000
18 -7.6515 2.00000
19 -7.1108 2.00000
20 -6.9130 2.00000
21 -6.7499 2.00000
22 -6.5299 2.00000
23 -6.3556 2.00016
24 -6.1715 2.01115
25 -5.9144 1.99057
26 -0.0220 0.00000
27 0.0148 0.00000
28 0.5692 0.00000
29 0.6451 0.00000
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31 1.1511 0.00000
32 1.3802 0.00000
33 1.5528 0.00000
34 1.6302 0.00000
35 1.7068 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0067 2.00000
3 -23.6787 2.00000
4 -23.3184 2.00000
5 -14.0723 2.00000
6 -13.4918 2.00000
7 -12.6419 2.00000
8 -11.6086 2.00000
9 -10.5452 2.00000
10 -9.7903 2.00000
11 -9.4359 2.00000
12 -9.3179 2.00000
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14 -8.5835 2.00000
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17 -7.8801 2.00000
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19 -7.1131 2.00000
20 -6.9145 2.00000
21 -6.7508 2.00000
22 -6.5311 2.00000
23 -6.3577 2.00015
24 -6.1673 2.01201
25 -5.9184 1.99967
26 -0.0064 0.00000
27 0.1320 0.00000
28 0.5754 0.00000
29 0.6750 0.00000
30 0.7685 0.00000
31 0.9687 0.00000
32 1.3104 0.00000
33 1.4408 0.00000
34 1.6723 0.00000
35 1.6988 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0067 2.00000
3 -23.6786 2.00000
4 -23.3184 2.00000
5 -14.0717 2.00000
6 -13.4916 2.00000
7 -12.6437 2.00000
8 -11.6088 2.00000
9 -10.5428 2.00000
10 -9.7906 2.00000
11 -9.4338 2.00000
12 -9.3202 2.00000
13 -8.9742 2.00000
14 -8.5826 2.00000
15 -8.4620 2.00000
16 -8.1967 2.00000
17 -7.8822 2.00000
18 -7.6513 2.00000
19 -7.1100 2.00000
20 -6.9146 2.00000
21 -6.7461 2.00000
22 -6.5350 2.00000
23 -6.3538 2.00017
24 -6.1720 2.01106
25 -5.9089 1.97686
26 -0.0320 0.00000
27 0.0451 0.00000
28 0.5144 0.00000
29 0.6720 0.00000
30 0.9392 0.00000
31 0.9915 0.00000
32 1.1409 0.00000
33 1.4965 0.00000
34 1.5838 0.00000
35 1.7250 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0066 2.00000
3 -23.6787 2.00000
4 -23.3183 2.00000
5 -14.0724 2.00000
6 -13.4916 2.00000
7 -12.6418 2.00000
8 -11.6089 2.00000
9 -10.5453 2.00000
10 -9.7913 2.00000
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12 -9.3178 2.00000
13 -8.9743 2.00000
14 -8.5823 2.00000
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20 -6.9116 2.00000
21 -6.7499 2.00000
22 -6.5309 2.00000
23 -6.3577 2.00015
24 -6.1725 2.01097
25 -5.9155 1.99316
26 -0.0035 0.00000
27 0.1447 0.00000
28 0.4838 0.00000
29 0.7104 0.00000
30 0.7629 0.00000
31 1.0121 0.00000
32 1.2713 0.00000
33 1.4030 0.00000
34 1.6439 0.00000
35 1.7130 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0067 2.00000
3 -23.6787 2.00000
4 -23.3183 2.00000
5 -14.0717 2.00000
6 -13.4915 2.00000
7 -12.6437 2.00000
8 -11.6086 2.00000
9 -10.5421 2.00000
10 -9.7899 2.00000
11 -9.4357 2.00000
12 -9.3204 2.00000
13 -8.9737 2.00000
14 -8.5824 2.00000
15 -8.4615 2.00000
16 -8.1960 2.00000
17 -7.8828 2.00000
18 -7.6511 2.00000
19 -7.1117 2.00000
20 -6.9152 2.00000
21 -6.7461 2.00000
22 -6.5354 2.00000
23 -6.3552 2.00016
24 -6.1669 2.01210
25 -5.9123 1.98544
26 -0.0137 0.00000
27 0.1200 0.00000
28 0.6016 0.00000
29 0.7129 0.00000
30 0.8532 0.00000
31 1.0330 0.00000
32 1.2110 0.00000
33 1.3024 0.00000
34 1.5642 0.00000
35 1.5972 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0066 2.00000
3 -23.6787 2.00000
4 -23.3185 2.00000
5 -14.0718 2.00000
6 -13.4913 2.00000
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14 -8.5813 2.00000
15 -8.4622 2.00000
16 -8.1972 2.00000
17 -7.8826 2.00000
18 -7.6516 2.00000
19 -7.1111 2.00000
20 -6.9125 2.00000
21 -6.7454 2.00000
22 -6.5353 2.00000
23 -6.3551 2.00016
24 -6.1721 2.01106
25 -5.9088 1.97640
26 0.0343 0.00000
27 0.0937 0.00000
28 0.5032 0.00000
29 0.7181 0.00000
30 0.8269 0.00000
31 1.0385 0.00000
32 1.1363 0.00000
33 1.3984 0.00000
34 1.4859 0.00000
35 1.7343 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0067 2.00000
3 -23.6786 2.00000
4 -23.3184 2.00000
5 -14.0724 2.00000
6 -13.4916 2.00000
7 -12.6420 2.00000
8 -11.6088 2.00000
9 -10.5446 2.00000
10 -9.7906 2.00000
11 -9.4368 2.00000
12 -9.3180 2.00000
13 -8.9738 2.00000
14 -8.5821 2.00000
15 -8.4574 2.00000
16 -8.1956 2.00000
17 -7.8805 2.00000
18 -7.6521 2.00000
19 -7.1145 2.00000
20 -6.9123 2.00000
21 -6.7498 2.00000
22 -6.5316 2.00000
23 -6.3591 2.00015
24 -6.1673 2.01201
25 -5.9186 2.00001
26 0.0063 0.00000
27 0.2301 0.00000
28 0.6288 0.00000
29 0.6732 0.00000
30 0.8427 0.00000
31 0.9681 0.00000
32 1.2015 0.00000
33 1.3072 0.00000
34 1.4700 0.00000
35 1.5614 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0062 2.00000
3 -23.6782 2.00000
4 -23.3180 2.00000
5 -14.0716 2.00000
6 -13.4912 2.00000
7 -12.6436 2.00000
8 -11.6085 2.00000
9 -10.5413 2.00000
10 -9.7901 2.00000
11 -9.4362 2.00000
12 -9.3201 2.00000
13 -8.9724 2.00000
14 -8.5806 2.00000
15 -8.4611 2.00000
16 -8.1963 2.00000
17 -7.8828 2.00000
18 -7.6508 2.00000
19 -7.1123 2.00000
20 -6.9126 2.00000
21 -6.7447 2.00000
22 -6.5356 2.00000
23 -6.3560 2.00016
24 -6.1664 2.01221
25 -5.9118 1.98405
26 0.0370 0.00000
27 0.1681 0.00000
28 0.6035 0.00000
29 0.6438 0.00000
30 0.9557 0.00000
31 1.1188 0.00000
32 1.1645 0.00000
33 1.3083 0.00000
34 1.5074 0.00000
35 1.5564 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
13.664 -16.742 -0.046 -0.022 0.005 0.058 0.028 -0.006
-16.742 20.542 0.059 0.028 -0.006 -0.074 -0.036 0.007
-0.046 0.059 -10.232 0.010 -0.036 12.637 -0.014 0.049
-0.022 0.028 0.010 -10.233 0.060 -0.014 12.637 -0.080
0.005 -0.006 -0.036 0.060 -10.328 0.049 -0.080 12.765
0.058 -0.074 12.637 -0.014 0.049 -15.525 0.019 -0.065
0.028 -0.036 -0.014 12.637 -0.080 0.019 -15.525 0.107
-0.006 0.007 0.049 -0.080 12.765 -0.065 0.107 -15.697
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.162 0.076 -0.016 0.065 0.031 -0.006
0.573 0.141 0.151 0.072 -0.014 0.030 0.014 -0.003
0.162 0.151 2.271 -0.020 0.071 0.282 -0.014 0.050
0.076 0.072 -0.020 2.287 -0.120 -0.014 0.285 -0.082
-0.016 -0.014 0.071 -0.120 2.463 0.050 -0.082 0.413
0.065 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.413 0.014 -0.023 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 -10.18049 1003.55720 -117.43089 -61.95484 -30.20997 -578.27641
Hartree 731.47193 1414.79918 699.34742 -61.51590 -14.06692 -423.85903
E(xc) -204.21950 -203.42148 -204.46159 0.09094 -0.01722 -0.29387
Local -1300.58751 -2967.82910 -1178.76504 132.37194 42.55583 991.38573
n-local 17.06010 16.17993 15.78560 -0.09133 -0.75780 0.04937
augment 7.20055 6.31712 8.32921 -0.62499 0.19540 0.34894
Kinetic 749.42955 719.11936 766.56225 -7.76537 2.77341 10.34941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2923165 -3.7447297 -3.0999908 0.5104489 0.4727287 -0.2958603
in kB -3.6726975 -5.9997211 -4.9667350 0.8178297 0.7573952 -0.4740207
external PRESSURE = -4.8797179 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.186E+03 0.641E+02 0.334E+02 -.205E+03 -.732E+02 -.184E+01 0.190E+02 0.905E+01 -.545E-04 -.542E-03 0.409E-03
-.601E+02 -.450E+02 0.133E+03 0.550E+02 0.412E+02 -.147E+03 0.515E+01 0.402E+01 0.134E+02 0.501E-03 0.463E-03 0.405E-03
0.136E+02 0.465E+02 -.126E+03 0.255E+00 -.470E+02 0.134E+03 -.139E+02 0.669E+00 -.753E+01 -.457E-03 -.434E-03 0.118E-03
0.108E+03 -.150E+03 0.228E+02 -.140E+03 0.150E+03 -.417E+02 0.315E+02 0.571E+00 0.190E+02 -.899E-03 0.640E-03 -.409E-05
0.119E+03 0.132E+03 -.146E+01 -.122E+03 -.134E+03 0.911E+00 0.257E+01 0.194E+01 0.441E+00 -.526E-03 -.581E-03 0.157E-03
-.163E+03 0.617E+02 0.190E+02 0.167E+03 -.633E+02 -.181E+02 -.361E+01 0.146E+01 -.813E+00 0.904E-03 -.116E-02 0.561E-03
0.743E+02 -.271E+02 -.147E+03 -.766E+02 0.280E+02 0.151E+03 0.223E+01 -.893E+00 -.338E+01 -.383E-03 0.916E-03 -.107E-03
-.221E+02 -.143E+03 0.460E+02 0.210E+02 0.146E+03 -.459E+02 0.124E+01 -.372E+01 -.309E-01 -.222E-03 0.170E-02 0.772E-04
0.124E+02 0.427E+02 -.247E+02 -.126E+02 -.454E+02 0.264E+02 0.213E+00 0.266E+01 -.171E+01 -.607E-04 -.700E-04 0.111E-04
0.444E+02 0.123E+02 0.286E+02 -.468E+02 -.120E+02 -.307E+02 0.242E+01 -.220E+00 0.203E+01 -.379E-04 -.674E-04 0.754E-04
-.340E+02 0.274E+02 0.322E+02 0.356E+02 -.290E+02 -.345E+02 -.159E+01 0.172E+01 0.220E+01 0.793E-04 -.120E-03 0.164E-04
-.421E+02 0.222E+01 -.315E+02 0.438E+02 -.171E+01 0.341E+02 -.181E+01 -.388E+00 -.255E+01 0.932E-04 -.714E-04 0.568E-04
0.484E+02 0.301E+01 -.207E+02 -.517E+02 -.355E+01 0.212E+02 0.317E+01 0.467E+00 -.461E+00 -.989E-05 0.421E-04 0.585E-05
-.124E+02 -.107E+02 -.467E+02 0.140E+02 0.113E+02 0.494E+02 -.156E+01 -.455E+00 -.271E+01 -.282E-04 0.508E-04 0.450E-04
0.297E+02 -.236E+02 0.229E+02 -.329E+02 0.243E+02 -.235E+02 0.304E+01 -.757E+00 0.587E+00 0.462E-04 0.137E-03 0.300E-04
-.237E+02 -.262E+02 0.292E+02 0.255E+02 0.275E+02 -.312E+02 -.177E+01 -.135E+01 0.213E+01 -.448E-04 0.121E-03 0.160E-04
-.212E+02 -.288E+02 -.245E+02 0.219E+02 0.298E+02 0.271E+02 -.674E+00 -.972E+00 -.274E+01 -.460E-04 0.123E-03 -.224E-04
-.580E+02 -.769E+02 -.245E+01 0.645E+02 0.824E+02 0.207E+01 -.626E+01 -.559E+01 0.430E+00 -.489E-03 -.276E-03 0.319E-04
-----------------------------------------------------------------------------------------------
-.186E+02 -.181E+02 -.274E+02 0.142E-13 0.426E-13 0.231E-13 0.186E+02 0.181E+02 0.274E+02 -.163E-02 0.865E-03 0.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67603 2.41478 4.72209 0.049981 0.009440 -0.022742
5.51580 4.75504 3.68648 0.028983 0.180254 -0.085840
3.33776 3.79338 6.58400 -0.029800 0.187238 0.109204
2.69937 6.44538 6.20852 -0.089443 -0.131468 0.125384
3.28505 2.49659 5.58800 -0.029005 -0.142238 -0.104245
5.98769 3.31663 4.31078 -0.010475 -0.150794 0.040250
2.66993 5.15049 7.23839 -0.037460 -0.013654 -0.125778
5.29668 6.39105 3.73038 0.141210 -0.106144 0.058979
3.18483 1.25094 6.39584 0.007279 0.021647 0.034770
2.14305 2.60538 4.63995 -0.042235 0.037198 0.002098
6.72387 2.53228 3.28895 -0.010498 0.074708 -0.102117
6.83877 3.51722 5.51657 -0.015252 0.123561 0.028229
1.22574 4.92220 7.45334 -0.130093 -0.072086 0.061618
3.41262 5.38464 8.50656 0.033416 0.124052 -0.031391
3.88367 6.74180 3.44817 -0.113068 -0.062785 -0.074519
6.16603 7.04741 2.70036 -0.001305 -0.082615 0.170628
5.61767 6.88888 5.11322 0.070235 0.037824 -0.129663
3.43630 7.07109 6.17898 0.177531 -0.034138 0.045133
-----------------------------------------------------------------------------------
total drift: -0.010413 -0.004835 0.009760
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3813336263 eV
energy without entropy= -90.3965260051 energy(sigma->0) = -90.38639775
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.231 2.978 0.004 4.214
3 1.235 2.979 0.004 4.218
4 1.243 2.949 0.010 4.203
5 0.672 0.961 0.311 1.944
6 0.670 0.958 0.309 1.938
7 0.673 0.960 0.299 1.932
8 0.685 0.972 0.202 1.859
9 0.152 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 0.154 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 161.894
User time (sec): 161.090
System time (sec): 0.804
Elapsed time (sec): 162.067
Maximum memory used (kb): 895084.
Average memory used (kb): N/A
Minor page faults: 112625
Major page faults: 0
Voluntary context switches: 3107