./iterations/neb0_image06_iter75_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 23:58:36
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 0.487- 5 1.64 6 1.65
2 0.541 0.468 0.408- 6 1.62 8 1.63
3 0.327 0.356 0.677- 5 1.64 7 1.65
4 0.366 0.589 0.550- 7 1.64 8 1.70
5 0.331 0.226 0.577- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.594 0.319 0.443- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.296 0.517 0.680- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.499 0.620 0.450- 17 1.49 16 1.51 2 1.63 4 1.70
9 0.328 0.106 0.663- 5 1.48
10 0.216 0.232 0.483- 5 1.48
11 0.656 0.268 0.319- 6 1.48
12 0.689 0.334 0.557- 6 1.49
13 0.148 0.539 0.675- 7 1.49
14 0.350 0.570 0.809- 7 1.49
15 0.369 0.786 0.426-
16 0.505 0.681 0.312- 8 1.51
17 0.599 0.693 0.534- 8 1.49
18 0.328 0.746 0.480-
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)
0.468305920 0.222030190 0.486917360
0.541379290 0.468359540 0.408013020
0.327181980 0.355663990 0.677484550
0.365505440 0.588849850 0.550086800
0.331004590 0.225892350 0.576785530
0.594127160 0.319344150 0.443334650
0.295530330 0.517069940 0.680433920
0.498982880 0.619795180 0.450178690
0.327901440 0.105935820 0.663102430
0.216080830 0.231613160 0.483066200
0.656214200 0.268144350 0.318874380
0.689042190 0.334111590 0.557125090
0.148380260 0.539249080 0.675114910
0.349711150 0.569846990 0.808701670
0.369024970 0.786388900 0.426053140
0.504717550 0.681301240 0.312241980
0.598504110 0.692655080 0.533559000
0.328491830 0.746266550 0.479984650
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)
0.46830592 0.22203019 0.48691736
0.54137929 0.46835954 0.40801302
0.32718198 0.35566399 0.67748455
0.36550544 0.58884985 0.55008680
0.33100459 0.22589235 0.57678553
0.59412716 0.31934415 0.44333465
0.29553033 0.51706994 0.68043392
0.49898288 0.61979518 0.45017869
0.32790144 0.10593582 0.66310243
0.21608083 0.23161316 0.48306620
0.65621420 0.26814435 0.31887438
0.68904219 0.33411159 0.55712509
0.14838026 0.53924908 0.67511491
0.34971115 0.56984699 0.80870167
0.36902497 0.78638890 0.42605314
0.50471755 0.68130124 0.31224198
0.59850411 0.69265508 0.53355900
0.32849183 0.74626655 0.47998465
position of ions in cartesian coordinates (Angst):
4.68305920 2.22030190 4.86917360
5.41379290 4.68359540 4.08013020
3.27181980 3.55663990 6.77484550
3.65505440 5.88849850 5.50086800
3.31004590 2.25892350 5.76785530
5.94127160 3.19344150 4.43334650
2.95530330 5.17069940 6.80433920
4.98982880 6.19795180 4.50178690
3.27901440 1.05935820 6.63102430
2.16080830 2.31613160 4.83066200
6.56214200 2.68144350 3.18874380
6.89042190 3.34111590 5.57125090
1.48380260 5.39249080 6.75114910
3.49711150 5.69846990 8.08701670
3.69024970 7.86388900 4.26053140
5.04717550 6.81301240 3.12241980
5.98504110 6.92655080 5.33559000
3.28491830 7.46266550 4.79984650
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1342
Maximum index for augmentation-charges 4068 (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) : 0.3762930E+03 (-0.1431528E+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 = 1153.30178234
-Hartree energ DENC = -2942.23550199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66648703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00566837
eigenvalues EBANDS = -268.15889110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.29302589 eV
energy without entropy = 376.29869427 energy(sigma->0) = 376.29491535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3720908E+03 (-0.3597798E+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 = 1153.30178234
-Hartree energ DENC = -2942.23550199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66648703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00376432
eigenvalues EBANDS = -640.25911184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.20223784 eV
energy without entropy = 4.19847353 energy(sigma->0) = 4.20098307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9979287E+02 (-0.9947226E+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 = 1153.30178234
-Hartree energ DENC = -2942.23550199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66648703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01658469
eigenvalues EBANDS = -740.06480247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59063242 eV
energy without entropy = -95.60721710 energy(sigma->0) = -95.59616065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4561272E+01 (-0.4550368E+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 = 1153.30178234
-Hartree energ DENC = -2942.23550199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66648703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01872806
eigenvalues EBANDS = -744.62821765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15190422 eV
energy without entropy = -100.17063228 energy(sigma->0) = -100.15814691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9360733E-01 (-0.9356961E-01)
number of electron 50.0000058 magnetization
augmentation part 2.7033958 magnetization
Broyden mixing:
rms(total) = 0.22698E+01 rms(broyden)= 0.22689E+01
rms(prec ) = 0.27722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -2942.23550199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66648703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837490
eigenvalues EBANDS = -744.72147182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24551155 eV
energy without entropy = -100.26388645 energy(sigma->0) = -100.25163652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8643741E+01 (-0.3080843E+01)
number of electron 50.0000048 magnetization
augmentation part 2.1373964 magnetization
Broyden mixing:
rms(total) = 0.11828E+01 rms(broyden)= 0.11825E+01
rms(prec ) = 0.13148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3045.04989469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.38939912
PAW double counting = 3157.26971273 -3095.66002685
entropy T*S EENTRO = 0.02267354
eigenvalues EBANDS = -638.51056798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60177060 eV
energy without entropy = -91.62444414 energy(sigma->0) = -91.60932845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8488085E+00 (-0.1698961E+00)
number of electron 50.0000048 magnetization
augmentation part 2.0477569 magnetization
Broyden mixing:
rms(total) = 0.48131E+00 rms(broyden)= 0.48124E+00
rms(prec ) = 0.58645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1170 1.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3072.39257593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53018256
PAW double counting = 4870.08662551 -4808.60520122
entropy T*S EENTRO = 0.02438934
eigenvalues EBANDS = -612.33331584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75296206 eV
energy without entropy = -90.77735140 energy(sigma->0) = -90.76109184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3839093E+00 (-0.5271972E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0670719 magnetization
Broyden mixing:
rms(total) = 0.16555E+00 rms(broyden)= 0.16554E+00
rms(prec ) = 0.22727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.1868 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3088.51913382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79316658
PAW double counting = 5628.94355737 -5567.46742751
entropy T*S EENTRO = 0.02349813
eigenvalues EBANDS = -597.07964700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36905271 eV
energy without entropy = -90.39255084 energy(sigma->0) = -90.37688542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9053107E-01 (-0.1306666E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0694753 magnetization
Broyden mixing:
rms(total) = 0.42433E-01 rms(broyden)= 0.42413E-01
rms(prec ) = 0.87510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.3948 1.0944 1.0944 1.6015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3104.98256419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79404464
PAW double counting = 5932.96278866 -5871.53817708
entropy T*S EENTRO = 0.02249507
eigenvalues EBANDS = -581.47404227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27852164 eV
energy without entropy = -90.30101670 energy(sigma->0) = -90.28601999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9723961E-02 (-0.4167178E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0600809 magnetization
Broyden mixing:
rms(total) = 0.30353E-01 rms(broyden)= 0.30341E-01
rms(prec ) = 0.55381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
2.3856 2.3856 0.9410 1.1431 1.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3114.38392884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16036527
PAW double counting = 5947.68501255 -5886.27235869
entropy T*S EENTRO = 0.02253117
eigenvalues EBANDS = -572.41735268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26879768 eV
energy without entropy = -90.29132885 energy(sigma->0) = -90.27630807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4404199E-02 (-0.1146322E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0666261 magnetization
Broyden mixing:
rms(total) = 0.15551E-01 rms(broyden)= 0.15540E-01
rms(prec ) = 0.32282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.6000 2.2514 1.0485 1.0485 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3116.32887883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10207314
PAW double counting = 5865.74224991 -5804.28664951
entropy T*S EENTRO = 0.02359686
eigenvalues EBANDS = -570.46252698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27320188 eV
energy without entropy = -90.29679873 energy(sigma->0) = -90.28106749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1665670E-02 (-0.2739628E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0656349 magnetization
Broyden mixing:
rms(total) = 0.11678E-01 rms(broyden)= 0.11677E-01
rms(prec ) = 0.23504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
3.0038 2.7234 1.2851 1.2851 0.9729 1.1333 1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3118.66892894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18450367
PAW double counting = 5882.92552342 -5821.47101891
entropy T*S EENTRO = 0.02353623
eigenvalues EBANDS = -568.20541656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27486755 eV
energy without entropy = -90.29840378 energy(sigma->0) = -90.28271296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.4463917E-02 (-0.2705683E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0651124 magnetization
Broyden mixing:
rms(total) = 0.86234E-02 rms(broyden)= 0.86186E-02
rms(prec ) = 0.14209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
3.4254 2.4708 2.0438 0.9187 1.1032 1.1032 1.0366 1.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3120.53195887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19242259
PAW double counting = 5872.21219019 -5810.74748233
entropy T*S EENTRO = 0.02339852
eigenvalues EBANDS = -566.36483509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27933146 eV
energy without entropy = -90.30272998 energy(sigma->0) = -90.28713097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1827765E-02 (-0.4460602E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0644780 magnetization
Broyden mixing:
rms(total) = 0.53777E-02 rms(broyden)= 0.53772E-02
rms(prec ) = 0.93691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
4.6173 2.6303 2.1977 0.9508 1.0606 1.1667 1.1667 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3121.41764060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22175871
PAW double counting = 5884.49150900 -5823.02863401
entropy T*S EENTRO = 0.02373190
eigenvalues EBANDS = -565.50881777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28115923 eV
energy without entropy = -90.30489113 energy(sigma->0) = -90.28906986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3259923E-02 (-0.1000061E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0632698 magnetization
Broyden mixing:
rms(total) = 0.37284E-02 rms(broyden)= 0.37228E-02
rms(prec ) = 0.57600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8492
5.5931 2.7082 2.2300 1.7320 0.9533 0.9533 1.1078 1.1078 1.0534 1.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3122.06755868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22996717
PAW double counting = 5885.51390768 -5824.05403385
entropy T*S EENTRO = 0.02416468
eigenvalues EBANDS = -564.86779968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28441915 eV
energy without entropy = -90.30858383 energy(sigma->0) = -90.29247404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1673851E-02 (-0.2292308E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0639867 magnetization
Broyden mixing:
rms(total) = 0.22764E-02 rms(broyden)= 0.22757E-02
rms(prec ) = 0.34346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
5.9722 2.7481 2.3972 1.7348 1.0612 1.0612 1.0849 1.0849 0.8882 0.9912
0.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3122.05283691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22048738
PAW double counting = 5883.33689065 -5821.87565722
entropy T*S EENTRO = 0.02417793
eigenvalues EBANDS = -564.87608837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28609300 eV
energy without entropy = -90.31027094 energy(sigma->0) = -90.29415231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5375467E-03 (-0.1105185E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0640790 magnetization
Broyden mixing:
rms(total) = 0.14207E-02 rms(broyden)= 0.14190E-02
rms(prec ) = 0.22625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
6.3587 2.8180 2.1138 2.1138 1.0716 1.0716 1.1519 1.1519 1.3053 1.3053
0.9836 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3122.07678462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22037467
PAW double counting = 5884.35659526 -5822.89565842
entropy T*S EENTRO = 0.02410056
eigenvalues EBANDS = -564.85219154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28663055 eV
energy without entropy = -90.31073111 energy(sigma->0) = -90.29466407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.6944523E-03 (-0.1410602E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0642088 magnetization
Broyden mixing:
rms(total) = 0.14685E-02 rms(broyden)= 0.14674E-02
rms(prec ) = 0.19676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
7.2602 3.5568 2.5923 2.1896 1.0636 1.0636 1.3473 1.0746 1.0746 0.9918
0.9918 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3121.98903383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21473812
PAW double counting = 5883.08305576 -5821.62188734
entropy T*S EENTRO = 0.02413872
eigenvalues EBANDS = -564.93526996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28732500 eV
energy without entropy = -90.31146373 energy(sigma->0) = -90.29537124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7796189E-04 (-0.1686740E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0642435 magnetization
Broyden mixing:
rms(total) = 0.11733E-02 rms(broyden)= 0.11732E-02
rms(prec ) = 0.15208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
7.3378 3.8056 2.6561 2.1998 1.6459 1.1150 1.1150 0.9328 0.9684 0.9684
1.0899 1.0899 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3121.99544778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21453063
PAW double counting = 5883.16970111 -5821.70869147
entropy T*S EENTRO = 0.02418139
eigenvalues EBANDS = -564.92861038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28740296 eV
energy without entropy = -90.31158435 energy(sigma->0) = -90.29546342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.7887713E-04 (-0.3664750E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0641473 magnetization
Broyden mixing:
rms(total) = 0.38993E-03 rms(broyden)= 0.38812E-03
rms(prec ) = 0.54745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9260
7.5870 4.2221 2.6671 2.3043 1.8202 0.9915 0.9915 1.0776 1.0776 1.1182
1.1182 1.0262 1.0262 0.9278 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3121.99935229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21502666
PAW double counting = 5883.55518344 -5822.09436301
entropy T*S EENTRO = 0.02420820
eigenvalues EBANDS = -564.92511839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28748184 eV
energy without entropy = -90.31169004 energy(sigma->0) = -90.29555124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4698637E-04 (-0.6475029E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0641105 magnetization
Broyden mixing:
rms(total) = 0.45692E-03 rms(broyden)= 0.45686E-03
rms(prec ) = 0.57991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
7.7945 4.3649 2.5954 2.5954 1.7400 1.5648 1.0906 1.0906 1.1317 1.1317
0.9952 0.9530 0.9919 0.9919 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3121.99455553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21496393
PAW double counting = 5883.66074026 -5822.19995147
entropy T*S EENTRO = 0.02421051
eigenvalues EBANDS = -564.92987006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28752883 eV
energy without entropy = -90.31173934 energy(sigma->0) = -90.29559900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.3073321E-04 (-0.3268240E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0641016 magnetization
Broyden mixing:
rms(total) = 0.42895E-03 rms(broyden)= 0.42893E-03
rms(prec ) = 0.54809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9938
7.9880 4.9116 3.0389 2.6395 2.2007 1.8203 0.9677 0.9677 1.0871 1.0871
1.1189 1.1189 1.0432 1.0432 0.9613 0.9613 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3121.99494651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21502310
PAW double counting = 5883.52679034 -5822.06598151
entropy T*S EENTRO = 0.02423731
eigenvalues EBANDS = -564.92961583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28755956 eV
energy without entropy = -90.31179686 energy(sigma->0) = -90.29563866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.8500464E-05 (-0.3280657E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0641016 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.30178234
-Hartree energ DENC = -3121.99869802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21524646
PAW double counting = 5883.41247743 -5821.95166256
entropy T*S EENTRO = 0.02426085
eigenvalues EBANDS = -564.92612575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28756806 eV
energy without entropy = -90.31182891 energy(sigma->0) = -90.29565501
--------------------------------------------------------------------------------------------------------
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 -79.6420 2 -79.6077 3 -79.5754 4 -79.6247 5 -93.0076
6 -93.0490 7 -93.0946 8 -93.3922 9 -39.5877 10 -39.5610
11 -39.7178 12 -39.6596 13 -39.6097 14 -39.6129 15 -40.6303
16 -39.6653 17 -39.7907 18 -41.0432
E-fermi : -5.6684 XC(G=0): -2.5649 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2987 2.00000
2 -23.7505 2.00000
3 -23.7046 2.00000
4 -23.1387 2.00000
5 -14.3601 2.00000
6 -13.1111 2.00000
7 -13.0121 2.00000
8 -11.2678 2.00000
9 -10.7239 2.00000
10 -10.0485 2.00000
11 -9.5353 2.00000
12 -9.2287 2.00000
13 -9.1564 2.00000
14 -8.9670 2.00000
15 -8.4554 2.00000
16 -8.3514 2.00000
17 -8.0237 2.00000
18 -7.4677 2.00000
19 -7.4488 2.00000
20 -7.0358 2.00000
21 -6.9412 2.00000
22 -6.4819 2.00000
23 -6.1451 2.00383
24 -5.9737 2.05290
25 -5.8163 1.94603
26 0.0177 0.00000
27 0.2686 0.00000
28 0.4841 0.00000
29 0.6614 0.00000
30 0.8121 0.00000
31 1.3234 0.00000
32 1.3783 0.00000
33 1.5233 0.00000
34 1.5885 0.00000
35 1.6680 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2990 2.00000
2 -23.7510 2.00000
3 -23.7051 2.00000
4 -23.1393 2.00000
5 -14.3603 2.00000
6 -13.1115 2.00000
7 -13.0124 2.00000
8 -11.2683 2.00000
9 -10.7241 2.00000
10 -10.0482 2.00000
11 -9.5362 2.00000
12 -9.2295 2.00000
13 -9.1571 2.00000
14 -8.9670 2.00000
15 -8.4560 2.00000
16 -8.3519 2.00000
17 -8.0240 2.00000
18 -7.4685 2.00000
19 -7.4498 2.00000
20 -7.0370 2.00000
21 -6.9421 2.00000
22 -6.4825 2.00000
23 -6.1448 2.00386
24 -5.9740 2.05277
25 -5.8204 1.95816
26 0.2116 0.00000
27 0.2599 0.00000
28 0.4576 0.00000
29 0.6432 0.00000
30 0.7967 0.00000
31 1.0135 0.00000
32 1.3704 0.00000
33 1.4319 0.00000
34 1.5833 0.00000
35 1.7526 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2990 2.00000
2 -23.7510 2.00000
3 -23.7052 2.00000
4 -23.1392 2.00000
5 -14.3591 2.00000
6 -13.1153 2.00000
7 -13.0123 2.00000
8 -11.2605 2.00000
9 -10.7212 2.00000
10 -10.0566 2.00000
11 -9.5426 2.00000
12 -9.2378 2.00000
13 -9.1554 2.00000
14 -8.9679 2.00000
15 -8.4563 2.00000
16 -8.3276 2.00000
17 -8.0350 2.00000
18 -7.4565 2.00000
19 -7.4482 2.00000
20 -7.0403 2.00000
21 -6.9379 2.00000
22 -6.4896 2.00000
23 -6.1503 2.00344
24 -5.9861 2.04717
25 -5.8116 1.93079
26 0.1016 0.00000
27 0.3629 0.00000
28 0.5161 0.00000
29 0.5888 0.00000
30 0.9625 0.00000
31 1.2035 0.00000
32 1.2782 0.00000
33 1.4006 0.00000
34 1.5758 0.00000
35 1.7137 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2990 2.00000
2 -23.7511 2.00000
3 -23.7052 2.00000
4 -23.1391 2.00000
5 -14.3603 2.00000
6 -13.1113 2.00000
7 -13.0124 2.00000
8 -11.2682 2.00000
9 -10.7243 2.00000
10 -10.0489 2.00000
11 -9.5356 2.00000
12 -9.2292 2.00000
13 -9.1578 2.00000
14 -8.9673 2.00000
15 -8.4547 2.00000
16 -8.3518 2.00000
17 -8.0249 2.00000
18 -7.4685 2.00000
19 -7.4497 2.00000
20 -7.0369 2.00000
21 -6.9399 2.00000
22 -6.4829 2.00000
23 -6.1476 2.00364
24 -5.9740 2.05274
25 -5.8183 1.95215
26 0.1921 0.00000
27 0.2540 0.00000
28 0.5155 0.00000
29 0.6182 0.00000
30 0.8145 0.00000
31 0.8792 0.00000
32 1.3949 0.00000
33 1.4935 0.00000
34 1.6949 0.00000
35 1.7608 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2990 2.00000
2 -23.7511 2.00000
3 -23.7051 2.00000
4 -23.1392 2.00000
5 -14.3590 2.00000
6 -13.1154 2.00000
7 -13.0123 2.00000
8 -11.2605 2.00000
9 -10.7207 2.00000
10 -10.0559 2.00000
11 -9.5430 2.00000
12 -9.2382 2.00000
13 -9.1557 2.00000
14 -8.9674 2.00000
15 -8.4564 2.00000
16 -8.3275 2.00000
17 -8.0349 2.00000
18 -7.4563 2.00000
19 -7.4485 2.00000
20 -7.0406 2.00000
21 -6.9383 2.00000
22 -6.4892 2.00000
23 -6.1494 2.00350
24 -5.9853 2.04756
25 -5.8150 1.94168
26 0.2714 0.00000
27 0.3758 0.00000
28 0.5562 0.00000
29 0.6434 0.00000
30 0.8553 0.00000
31 0.9459 0.00000
32 1.2980 0.00000
33 1.4257 0.00000
34 1.4801 0.00000
35 1.5752 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2989 2.00000
2 -23.7511 2.00000
3 -23.7052 2.00000
4 -23.1391 2.00000
5 -14.3591 2.00000
6 -13.1153 2.00000
7 -13.0122 2.00000
8 -11.2605 2.00000
9 -10.7209 2.00000
10 -10.0567 2.00000
11 -9.5424 2.00000
12 -9.2378 2.00000
13 -9.1565 2.00000
14 -8.9678 2.00000
15 -8.4552 2.00000
16 -8.3274 2.00000
17 -8.0357 2.00000
18 -7.4565 2.00000
19 -7.4482 2.00000
20 -7.0404 2.00000
21 -6.9360 2.00000
22 -6.4895 2.00000
23 -6.1518 2.00333
24 -5.9855 2.04744
25 -5.8128 1.93484
26 0.2226 0.00000
27 0.3953 0.00000
28 0.5197 0.00000
29 0.6067 0.00000
30 0.9548 0.00000
31 0.9870 0.00000
32 1.2213 0.00000
33 1.3867 0.00000
34 1.5737 0.00000
35 1.6568 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2990 2.00000
2 -23.7509 2.00000
3 -23.7052 2.00000
4 -23.1392 2.00000
5 -14.3603 2.00000
6 -13.1114 2.00000
7 -13.0124 2.00000
8 -11.2683 2.00000
9 -10.7239 2.00000
10 -10.0481 2.00000
11 -9.5361 2.00000
12 -9.2294 2.00000
13 -9.1583 2.00000
14 -8.9668 2.00000
15 -8.4547 2.00000
16 -8.3519 2.00000
17 -8.0248 2.00000
18 -7.4685 2.00000
19 -7.4501 2.00000
20 -7.0372 2.00000
21 -6.9402 2.00000
22 -6.4826 2.00000
23 -6.1462 2.00374
24 -5.9734 2.05304
25 -5.8216 1.96180
26 0.2282 0.00000
27 0.3220 0.00000
28 0.5459 0.00000
29 0.6702 0.00000
30 0.8262 0.00000
31 0.9703 0.00000
32 1.2519 0.00000
33 1.4142 0.00000
34 1.4483 0.00000
35 1.6223 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2985 2.00000
2 -23.7507 2.00000
3 -23.7048 2.00000
4 -23.1388 2.00000
5 -14.3590 2.00000
6 -13.1152 2.00000
7 -13.0120 2.00000
8 -11.2600 2.00000
9 -10.7203 2.00000
10 -10.0556 2.00000
11 -9.5426 2.00000
12 -9.2377 2.00000
13 -9.1566 2.00000
14 -8.9669 2.00000
15 -8.4548 2.00000
16 -8.3272 2.00000
17 -8.0351 2.00000
18 -7.4558 2.00000
19 -7.4480 2.00000
20 -7.0402 2.00000
21 -6.9360 2.00000
22 -6.4887 2.00000
23 -6.1505 2.00342
24 -5.9840 2.04816
25 -5.8157 1.94398
26 0.3172 0.00000
27 0.4115 0.00000
28 0.5803 0.00000
29 0.6234 0.00000
30 0.9583 0.00000
31 1.0474 0.00000
32 1.2334 0.00000
33 1.2660 0.00000
34 1.5048 0.00000
35 1.5742 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
13.671 -16.750 -0.047 -0.022 0.006 0.059 0.028 -0.007
-16.750 20.553 0.059 0.028 -0.007 -0.075 -0.036 0.009
-0.047 0.059 -10.245 0.012 -0.039 12.655 -0.016 0.052
-0.022 0.028 0.012 -10.244 0.061 -0.016 12.654 -0.082
0.006 -0.007 -0.039 0.061 -10.330 0.052 -0.082 12.769
0.059 -0.075 12.655 -0.016 0.052 -15.550 0.021 -0.069
0.028 -0.036 -0.016 12.654 -0.082 0.021 -15.549 0.110
-0.007 0.009 0.052 -0.082 12.769 -0.069 0.110 -15.703
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.164 0.078 -0.023 0.066 0.031 -0.009
0.570 0.140 0.152 0.072 -0.018 0.031 0.015 -0.004
0.164 0.152 2.277 -0.028 0.077 0.287 -0.017 0.053
0.078 0.072 -0.028 2.288 -0.118 -0.017 0.288 -0.084
-0.023 -0.018 0.077 -0.118 2.444 0.054 -0.084 0.403
0.066 0.031 0.287 -0.017 0.054 0.041 -0.005 0.015
0.031 0.015 -0.017 0.288 -0.084 -0.005 0.042 -0.023
-0.009 -0.004 0.053 -0.084 0.403 0.015 -0.023 0.074
------------------------ 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 24.85336 1299.98410 -171.53787 -62.51148 -74.61643 -743.59985
Hartree 761.13170 1724.95460 635.91016 -49.90865 -51.31463 -487.51795
E(xc) -204.81501 -204.09257 -205.07689 -0.14213 -0.19601 -0.65500
Local -1365.54873 -3582.24776 -1053.31303 112.04214 122.95835 1208.79489
n-local 12.99712 14.19697 16.47802 1.38028 0.81648 -0.30528
augment 7.85896 6.96938 7.75125 -0.18243 -0.03584 0.77783
Kinetic 753.19332 735.04982 757.89822 -3.52521 2.07660 24.17353
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7962200 2.3475909 -4.3570718 -2.8474768 -0.3114803 1.6681655
in kB -4.4800404 3.7612569 -6.9808017 -4.5621627 -0.4990467 2.6726969
external PRESSURE = -2.5665284 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
-----------------------------------------------------------------------------------------------
-.416E+02 0.202E+03 0.697E+02 0.439E+02 -.221E+03 -.789E+02 -.200E+01 0.191E+02 0.908E+01 0.558E-03 -.571E-03 -.499E-03
-.108E+03 -.356E+02 0.165E+03 0.106E+03 0.359E+02 -.182E+03 0.273E+01 -.393E+00 0.164E+02 0.516E-03 -.280E-05 -.108E-04
0.683E+02 0.696E+02 -.195E+03 -.629E+02 -.758E+02 0.214E+03 -.542E+01 0.621E+01 -.192E+02 0.455E-03 -.155E-03 -.466E-03
0.916E+02 -.140E+03 -.680E+01 -.101E+03 0.147E+03 -.221E+00 0.925E+01 -.725E+01 0.699E+01 0.602E-03 0.519E-03 -.510E-03
0.118E+03 0.143E+03 -.122E+02 -.121E+03 -.145E+03 0.122E+02 0.265E+01 0.208E+01 0.127E+00 0.846E-03 -.109E-03 -.559E-03
-.175E+03 0.790E+02 0.426E+02 0.178E+03 -.780E+02 -.427E+02 -.300E+01 -.132E+01 0.217E+00 0.124E-03 -.146E-02 0.301E-03
0.109E+03 -.848E+02 -.140E+03 -.111E+03 0.856E+02 0.143E+03 0.198E+01 -.957E+00 -.271E+01 0.379E-03 -.655E-04 -.393E-03
-.726E+02 -.163E+03 0.603E+02 0.795E+02 0.163E+03 -.619E+02 -.709E+01 -.148E+00 0.187E+01 -.109E-03 0.918E-03 0.241E-03
0.110E+02 0.426E+02 -.286E+02 -.110E+02 -.454E+02 0.305E+02 0.660E-01 0.262E+01 -.191E+01 0.749E-04 -.572E-04 -.938E-04
0.465E+02 0.151E+02 0.275E+02 -.490E+02 -.150E+02 -.296E+02 0.246E+01 -.117E+00 0.202E+01 0.396E-04 -.535E-04 -.569E-04
-.321E+02 0.216E+02 0.409E+02 0.335E+02 -.229E+02 -.436E+02 -.134E+01 0.106E+01 0.274E+01 0.157E-04 -.892E-04 0.397E-04
-.469E+02 0.554E+01 -.292E+02 0.490E+02 -.540E+01 0.316E+02 -.199E+01 -.354E+00 -.240E+01 0.163E-04 -.727E-04 -.462E-04
0.516E+02 -.140E+02 -.119E+02 -.547E+02 0.145E+02 0.117E+02 0.313E+01 -.458E+00 0.796E-01 -.567E-04 0.229E-04 -.469E-04
-.529E+01 -.224E+02 -.494E+02 0.651E+01 0.235E+02 0.521E+02 -.113E+01 -.110E+01 -.275E+01 0.866E-04 0.497E-04 0.212E-04
0.347E+01 -.391E+02 0.276E+02 -.200E+01 0.421E+02 -.306E+02 -.213E+01 -.256E+01 0.321E+01 0.891E-04 -.265E-04 0.455E-04
-.841E+01 -.292E+02 0.455E+02 0.816E+01 0.304E+02 -.479E+02 -.267E+00 -.116E+01 0.281E+01 0.591E-04 0.656E-04 0.250E-04
-.397E+02 -.334E+02 -.185E+02 0.418E+02 0.349E+02 0.203E+02 -.212E+01 -.156E+01 -.175E+01 -.239E-04 0.206E-04 -.481E-04
0.325E+02 -.325E+02 0.805E+00 -.349E+02 0.314E+02 0.174E+01 0.267E+01 0.230E+01 -.325E+01 0.991E-04 -.400E-04 0.275E-04
-----------------------------------------------------------------------------------------------
0.156E+01 -.160E+02 -.116E+02 0.284E-13 0.497E-13 0.753E-13 -.155E+01 0.160E+02 0.116E+02 0.377E-02 -.110E-02 -.203E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68306 2.22030 4.86917 0.365454 0.053153 -0.094283
5.41379 4.68360 4.08013 0.332733 -0.059832 -0.225925
3.27182 3.55664 6.77485 0.013250 0.024230 0.075187
3.65505 5.88850 5.50087 0.328342 -0.261414 -0.034640
3.31005 2.25892 5.76786 -0.132560 -0.052993 0.083718
5.94127 3.19344 4.43335 -0.024741 -0.258013 0.129195
2.95530 5.17070 6.80434 0.098077 -0.147891 -0.040646
4.98983 6.19795 4.50179 -0.189149 -0.324109 0.245627
3.27901 1.05936 6.63102 0.005063 -0.145178 0.011410
2.16081 2.31613 4.83066 -0.101814 -0.015104 -0.051915
6.56214 2.68144 3.18874 0.039935 -0.238388 0.061757
6.89042 3.34112 5.57125 0.104960 -0.207945 0.027969
1.48380 5.39249 6.75115 0.030197 0.033721 -0.130701
3.49711 5.69847 8.08702 0.092585 0.042402 -0.099856
3.69025 7.86389 4.26053 -0.655763 0.469838 0.252822
5.04718 6.81301 3.12242 -0.522771 -0.008498 0.413697
5.98504 6.92655 5.33559 -0.019509 -0.043879 0.083388
3.28492 7.46267 4.79985 0.235710 1.139902 -0.706805
-----------------------------------------------------------------------------------
total drift: 0.010334 0.005358 0.006557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2875680598 eV
energy without entropy= -90.3118289068 energy(sigma->0) = -90.29565501
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.237 2.995 0.005 4.236
3 1.237 2.973 0.005 4.215
4 1.236 2.971 0.004 4.211
5 0.674 0.963 0.309 1.947
6 0.674 0.967 0.315 1.956
7 0.671 0.954 0.306 1.931
8 0.667 0.926 0.296 1.889
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.150
17 0.152 0.001 0.000 0.152
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.73 1.25 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.986
User time (sec): 158.118
System time (sec): 0.868
Elapsed time (sec): 159.141
Maximum memory used (kb): 886836.
Average memory used (kb): N/A
Minor page faults: 190644
Major page faults: 0
Voluntary context switches: 2583