./iterations/neb0_image03_iter54_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 22:59:32
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 0.230 0.480- 5 1.65 6 1.65
2 0.531 0.476 0.386- 6 1.64 8 1.65
3 0.332 0.373 0.663- 7 1.63 5 1.64
4 0.315 0.619 0.585- 18 0.98 7 1.63
5 0.330 0.239 0.569- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.591 0.331 0.435- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.273 0.520 0.707- 14 1.49 13 1.49 4 1.63 3 1.63
8 0.527 0.641 0.390- 15 1.48 16 1.48 17 1.49 2 1.65
9 0.328 0.121 0.659- 5 1.49
10 0.213 0.240 0.476- 5 1.49
11 0.659 0.264 0.320- 6 1.49
12 0.685 0.350 0.550- 6 1.50
13 0.125 0.515 0.720- 7 1.49
14 0.339 0.560 0.834- 7 1.49
15 0.389 0.694 0.376- 8 1.48
16 0.604 0.691 0.273- 8 1.48
17 0.589 0.690 0.517- 8 1.49
18 0.312 0.717 0.591- 4 0.98
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)
0.468200140 0.230077920 0.479695160
0.531333790 0.475884180 0.386066180
0.331705160 0.373385410 0.663493780
0.314701260 0.619186390 0.584698790
0.330094570 0.238998510 0.568831550
0.590889770 0.331305290 0.434627450
0.272864230 0.519525750 0.707129310
0.527237440 0.641247460 0.390230760
0.328453560 0.120776820 0.659126880
0.212776440 0.240255740 0.476347210
0.659437170 0.264282930 0.320274850
0.685378730 0.350017500 0.549976630
0.124552440 0.515091520 0.719950990
0.338925450 0.560383650 0.833730830
0.389399040 0.693706580 0.375929530
0.603571610 0.691265420 0.273184840
0.588951740 0.690127400 0.516768070
0.311613570 0.716999500 0.590995170
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)
0.46820014 0.23007792 0.47969516
0.53133379 0.47588418 0.38606618
0.33170516 0.37338541 0.66349378
0.31470126 0.61918639 0.58469879
0.33009457 0.23899851 0.56883155
0.59088977 0.33130529 0.43462745
0.27286423 0.51952575 0.70712931
0.52723744 0.64124746 0.39023076
0.32845356 0.12077682 0.65912688
0.21277644 0.24025574 0.47634721
0.65943717 0.26428293 0.32027485
0.68537873 0.35001750 0.54997663
0.12455244 0.51509152 0.71995099
0.33892545 0.56038365 0.83373083
0.38939904 0.69370658 0.37592953
0.60357161 0.69126542 0.27318484
0.58895174 0.69012740 0.51676807
0.31161357 0.71699950 0.59099517
position of ions in cartesian coordinates (Angst):
4.68200140 2.30077920 4.79695160
5.31333790 4.75884180 3.86066180
3.31705160 3.73385410 6.63493780
3.14701260 6.19186390 5.84698790
3.30094570 2.38998510 5.68831550
5.90889770 3.31305290 4.34627450
2.72864230 5.19525750 7.07129310
5.27237440 6.41247460 3.90230760
3.28453560 1.20776820 6.59126880
2.12776440 2.40255740 4.76347210
6.59437170 2.64282930 3.20274850
6.85378730 3.50017500 5.49976630
1.24552440 5.15091520 7.19950990
3.38925450 5.60383650 8.33730830
3.89399040 6.93706580 3.75929530
6.03571610 6.91265420 2.73184840
5.88951740 6.90127400 5.16768070
3.11613570 7.16999500 5.90995170
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4058 (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) : 0.3678029E+03 (-0.1431915E+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 = 986.27123554
-Hartree energ DENC = -2780.10684472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03990018
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00733381
eigenvalues EBANDS = -271.11886137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.80291380 eV
energy without entropy = 367.81024761 energy(sigma->0) = 367.80535840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3638950E+03 (-0.3506302E+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 = 986.27123554
-Hartree energ DENC = -2780.10684472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03990018
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144999
eigenvalues EBANDS = -635.02267946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90787951 eV
energy without entropy = 3.90642952 energy(sigma->0) = 3.90739618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9923369E+02 (-0.9890188E+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 = 986.27123554
-Hartree energ DENC = -2780.10684472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03990018
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02049291
eigenvalues EBANDS = -734.27541535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.32581345 eV
energy without entropy = -95.34630636 energy(sigma->0) = -95.33264442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4714083E+01 (-0.4703850E+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 = 986.27123554
-Hartree energ DENC = -2780.10684472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03990018
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02732151
eigenvalues EBANDS = -738.99632690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03989641 eV
energy without entropy = -100.06721792 energy(sigma->0) = -100.04900358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9258465E-01 (-0.9254336E-01)
number of electron 50.0000024 magnetization
augmentation part 2.6703899 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2780.10684472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03990018
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02680314
eigenvalues EBANDS = -739.08839318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13248106 eV
energy without entropy = -100.15928419 energy(sigma->0) = -100.14141544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8581460E+01 (-0.3061016E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1133940 magnetization
Broyden mixing:
rms(total) = 0.11638E+01 rms(broyden)= 0.11634E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
1.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2883.17308446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.72030404
PAW double counting = 3106.87475468 -3045.28974862
entropy T*S EENTRO = 0.02673941
eigenvalues EBANDS = -632.61637265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55102086 eV
energy without entropy = -91.57776027 energy(sigma->0) = -91.55993400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8452732E+00 (-0.1856306E+00)
number of electron 50.0000023 magnetization
augmentation part 2.0237558 magnetization
Broyden mixing:
rms(total) = 0.48357E+00 rms(broyden)= 0.48350E+00
rms(prec ) = 0.59332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
1.1440 1.3990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2910.26422058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83161512
PAW double counting = 4739.61580487 -4678.15540828
entropy T*S EENTRO = 0.02659024
eigenvalues EBANDS = -606.66651578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70574767 eV
energy without entropy = -90.73233791 energy(sigma->0) = -90.71461109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4050588E+00 (-0.5763640E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0475028 magnetization
Broyden mixing:
rms(total) = 0.16493E+00 rms(broyden)= 0.16491E+00
rms(prec ) = 0.23058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1952 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2925.62606821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07039294
PAW double counting = 5461.10282850 -5399.64273625
entropy T*S EENTRO = 0.02588091
eigenvalues EBANDS = -592.13737346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30068884 eV
energy without entropy = -90.32656975 energy(sigma->0) = -90.30931581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9468543E-01 (-0.1423340E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0506555 magnetization
Broyden mixing:
rms(total) = 0.43520E-01 rms(broyden)= 0.43494E-01
rms(prec ) = 0.90606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
2.3761 1.1101 1.1101 1.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2942.02897341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09550154
PAW double counting = 5759.99500239 -5698.58967322
entropy T*S EENTRO = 0.02589831
eigenvalues EBANDS = -576.61014575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20600341 eV
energy without entropy = -90.23190171 energy(sigma->0) = -90.21463618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8079128E-02 (-0.4911593E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0393327 magnetization
Broyden mixing:
rms(total) = 0.33220E-01 rms(broyden)= 0.33204E-01
rms(prec ) = 0.57425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
2.3758 2.3758 0.9274 1.1371 1.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2951.50547744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48197557
PAW double counting = 5795.34674331 -5733.95497712
entropy T*S EENTRO = 0.02603617
eigenvalues EBANDS = -567.49861150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19792428 eV
energy without entropy = -90.22396045 energy(sigma->0) = -90.20660300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3948952E-02 (-0.8427098E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0435181 magnetization
Broyden mixing:
rms(total) = 0.11976E-01 rms(broyden)= 0.11972E-01
rms(prec ) = 0.31166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
2.6872 2.2086 0.9673 1.2317 1.1876 1.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2952.86985058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42361084
PAW double counting = 5733.59104009 -5672.15851690
entropy T*S EENTRO = 0.02666857
eigenvalues EBANDS = -566.12121199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20187323 eV
energy without entropy = -90.22854180 energy(sigma->0) = -90.21076276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3060298E-02 (-0.5126286E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0463527 magnetization
Broyden mixing:
rms(total) = 0.13277E-01 rms(broyden)= 0.13272E-01
rms(prec ) = 0.23728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
2.6752 2.6752 0.9740 1.1679 1.1679 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2955.32027120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49273370
PAW double counting = 5734.59818511 -5673.15539048
entropy T*S EENTRO = 0.02681038
eigenvalues EBANDS = -563.75338778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20493353 eV
energy without entropy = -90.23174391 energy(sigma->0) = -90.21387032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3137393E-02 (-0.1770118E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0442126 magnetization
Broyden mixing:
rms(total) = 0.74382E-02 rms(broyden)= 0.74350E-02
rms(prec ) = 0.14898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7000
3.7683 2.3454 2.3454 0.9365 1.0941 1.0941 1.0082 1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2956.33770080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49277647
PAW double counting = 5724.85562807 -5663.41169459
entropy T*S EENTRO = 0.02643855
eigenvalues EBANDS = -562.73990536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20807092 eV
energy without entropy = -90.23450947 energy(sigma->0) = -90.21688377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3421950E-02 (-0.1182025E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0431787 magnetization
Broyden mixing:
rms(total) = 0.56602E-02 rms(broyden)= 0.56584E-02
rms(prec ) = 0.91365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
4.4874 2.4473 2.4473 1.1600 1.1600 1.0767 0.8816 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2957.88486880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53322762
PAW double counting = 5735.82155179 -5674.37724235
entropy T*S EENTRO = 0.02636471
eigenvalues EBANDS = -561.23691258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21149287 eV
energy without entropy = -90.23785759 energy(sigma->0) = -90.22028111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2449236E-02 (-0.3525018E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0429601 magnetization
Broyden mixing:
rms(total) = 0.35543E-02 rms(broyden)= 0.35534E-02
rms(prec ) = 0.57002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
5.4817 2.6997 2.1282 1.7883 1.1449 1.1449 0.9073 0.9997 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2958.18304716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53263196
PAW double counting = 5734.08922837 -5672.64655189
entropy T*S EENTRO = 0.02648526
eigenvalues EBANDS = -560.93907538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21394211 eV
energy without entropy = -90.24042737 energy(sigma->0) = -90.22277053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1670452E-02 (-0.5756414E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0447822 magnetization
Broyden mixing:
rms(total) = 0.34281E-02 rms(broyden)= 0.34253E-02
rms(prec ) = 0.47358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8763
6.0718 2.9061 2.5626 1.7716 1.0003 1.0003 1.1334 1.1334 1.1339 1.0041
0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2958.02084224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51315675
PAW double counting = 5728.98428432 -5667.53791488
entropy T*S EENTRO = 0.02661856
eigenvalues EBANDS = -561.08730179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21561256 eV
energy without entropy = -90.24223112 energy(sigma->0) = -90.22448542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.6606445E-03 (-0.1542239E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0439991 magnetization
Broyden mixing:
rms(total) = 0.16863E-02 rms(broyden)= 0.16855E-02
rms(prec ) = 0.21999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
6.4913 3.1340 2.2780 2.2780 1.0385 1.0385 1.3046 1.3046 1.1532 1.1532
0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2958.22164925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52207314
PAW double counting = 5733.69726844 -5672.25351195
entropy T*S EENTRO = 0.02656211
eigenvalues EBANDS = -560.89340243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21627321 eV
energy without entropy = -90.24283531 energy(sigma->0) = -90.22512724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3935428E-03 (-0.9347567E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0438754 magnetization
Broyden mixing:
rms(total) = 0.90269E-03 rms(broyden)= 0.90179E-03
rms(prec ) = 0.12028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
7.0577 3.8617 2.6034 2.1940 1.5485 1.0305 1.0305 1.1026 1.1026 0.9128
0.9128 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2958.15354442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51771510
PAW double counting = 5734.13485451 -5672.69057395
entropy T*S EENTRO = 0.02651599
eigenvalues EBANDS = -560.95802071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21666675 eV
energy without entropy = -90.24318274 energy(sigma->0) = -90.22550541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8268886E-04 (-0.5246717E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0438953 magnetization
Broyden mixing:
rms(total) = 0.65547E-03 rms(broyden)= 0.65540E-03
rms(prec ) = 0.86764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9639
7.3280 4.0045 2.4611 2.4611 1.6629 1.2503 1.2503 1.0517 1.0517 1.0984
1.0984 0.9592 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2958.14338340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51727090
PAW double counting = 5734.17506802 -5672.73071459
entropy T*S EENTRO = 0.02653482
eigenvalues EBANDS = -560.96791192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21674944 eV
energy without entropy = -90.24328426 energy(sigma->0) = -90.22559438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 478
total energy-change (2. order) :-0.8003489E-04 (-0.2134649E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0440433 magnetization
Broyden mixing:
rms(total) = 0.50859E-03 rms(broyden)= 0.50808E-03
rms(prec ) = 0.66715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9641
7.5915 4.2879 2.6233 2.6233 1.8639 1.0851 1.0851 1.2382 1.1702 1.1702
0.8932 0.8932 0.9936 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2958.11313425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51591487
PAW double counting = 5733.46356591 -5672.01879918
entropy T*S EENTRO = 0.02657629
eigenvalues EBANDS = -560.99733984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21682947 eV
energy without entropy = -90.24340576 energy(sigma->0) = -90.22568824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2462872E-04 (-0.4005878E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0439928 magnetization
Broyden mixing:
rms(total) = 0.26426E-03 rms(broyden)= 0.26416E-03
rms(prec ) = 0.34532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9708
7.7969 4.4670 2.7218 2.5686 1.9626 1.7128 1.1244 1.1244 1.0185 1.0185
1.1372 1.1372 0.9747 0.9747 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2958.12674135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51684650
PAW double counting = 5733.77498576 -5672.33053254
entropy T*S EENTRO = 0.02656233
eigenvalues EBANDS = -560.98436153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21685410 eV
energy without entropy = -90.24341643 energy(sigma->0) = -90.22570821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1209573E-04 (-0.3635621E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0439419 magnetization
Broyden mixing:
rms(total) = 0.12095E-03 rms(broyden)= 0.12061E-03
rms(prec ) = 0.16142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
7.8300 4.7737 2.9663 2.5341 2.0684 1.8410 1.0788 1.0788 1.0120 1.0120
1.1513 1.1513 1.0388 1.0388 0.9328 0.8964 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2958.13165806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51706155
PAW double counting = 5733.72134710 -5672.27696352
entropy T*S EENTRO = 0.02655211
eigenvalues EBANDS = -560.97959210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21686620 eV
energy without entropy = -90.24341830 energy(sigma->0) = -90.22571690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4585787E-05 (-0.9284653E-07)
number of electron 50.0000022 magnetization
augmentation part 2.0439419 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.27123554
-Hartree energ DENC = -2958.12839754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51684549
PAW double counting = 5733.58894423 -5672.14448189
entropy T*S EENTRO = 0.02655601
eigenvalues EBANDS = -560.98272381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21687078 eV
energy without entropy = -90.24342679 energy(sigma->0) = -90.22572278
--------------------------------------------------------------------------------------------------------
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 -79.6286 2 -79.5460 3 -79.7060 4 -79.7355 5 -93.1632
6 -93.0700 7 -92.9727 8 -92.5125 9 -39.7138 10 -39.7232
11 -39.5664 12 -39.5767 13 -39.5200 14 -39.5461 15 -39.4361
16 -39.3568 17 -39.5629 18 -44.0170
E-fermi : -5.6996 XC(G=0): -2.6333 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.9690 2.00000
3 -23.6011 2.00000
4 -23.2783 2.00000
5 -14.0573 2.00000
6 -13.4056 2.00000
7 -12.5716 2.00000
8 -11.4790 2.00000
9 -10.4260 2.00000
10 -10.0304 2.00000
11 -9.4263 2.00000
12 -9.2984 2.00000
13 -8.8516 2.00000
14 -8.6696 2.00000
15 -8.4282 2.00000
16 -8.1862 2.00000
17 -7.8222 2.00000
18 -7.3277 2.00000
19 -7.1886 2.00000
20 -7.0313 2.00000
21 -6.8433 2.00000
22 -6.2831 2.00029
23 -6.1305 2.00940
24 -6.0067 2.05206
25 -5.8436 1.93358
26 -0.0262 0.00000
27 0.1881 0.00000
28 0.4559 0.00000
29 0.6203 0.00000
30 0.8868 0.00000
31 1.2571 0.00000
32 1.3574 0.00000
33 1.4327 0.00000
34 1.5889 0.00000
35 1.7348 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3221 2.00000
2 -23.9695 2.00000
3 -23.6016 2.00000
4 -23.2789 2.00000
5 -14.0576 2.00000
6 -13.4059 2.00000
7 -12.5720 2.00000
8 -11.4797 2.00000
9 -10.4249 2.00000
10 -10.0312 2.00000
11 -9.4279 2.00000
12 -9.2992 2.00000
13 -8.8512 2.00000
14 -8.6692 2.00000
15 -8.4285 2.00000
16 -8.1868 2.00000
17 -7.8231 2.00000
18 -7.3285 2.00000
19 -7.1899 2.00000
20 -7.0338 2.00000
21 -6.8445 2.00000
22 -6.2838 2.00029
23 -6.1287 2.00972
24 -6.0047 2.05298
25 -5.8492 1.95116
26 0.0758 0.00000
27 0.2707 0.00000
28 0.4362 0.00000
29 0.6562 0.00000
30 0.7676 0.00000
31 1.0149 0.00000
32 1.3325 0.00000
33 1.3978 0.00000
34 1.6321 0.00000
35 1.8367 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3221 2.00000
2 -23.9695 2.00000
3 -23.6016 2.00000
4 -23.2789 2.00000
5 -14.0566 2.00000
6 -13.4059 2.00000
7 -12.5747 2.00000
8 -11.4796 2.00000
9 -10.4216 2.00000
10 -10.0306 2.00000
11 -9.4264 2.00000
12 -9.3059 2.00000
13 -8.8506 2.00000
14 -8.6709 2.00000
15 -8.4297 2.00000
16 -8.1876 2.00000
17 -7.8238 2.00000
18 -7.3269 2.00000
19 -7.1853 2.00000
20 -7.0302 2.00000
21 -6.8425 2.00000
22 -6.2840 2.00029
23 -6.1335 2.00890
24 -6.0067 2.05208
25 -5.8400 1.92134
26 -0.0460 0.00000
27 0.2380 0.00000
28 0.4066 0.00000
29 0.6253 0.00000
30 0.9800 0.00000
31 1.0583 0.00000
32 1.1709 0.00000
33 1.5460 0.00000
34 1.6207 0.00000
35 1.6567 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3222 2.00000
2 -23.9694 2.00000
3 -23.6017 2.00000
4 -23.2788 2.00000
5 -14.0576 2.00000
6 -13.4057 2.00000
7 -12.5721 2.00000
8 -11.4796 2.00000
9 -10.4258 2.00000
10 -10.0311 2.00000
11 -9.4273 2.00000
12 -9.2983 2.00000
13 -8.8520 2.00000
14 -8.6701 2.00000
15 -8.4283 2.00000
16 -8.1864 2.00000
17 -7.8244 2.00000
18 -7.3284 2.00000
19 -7.1897 2.00000
20 -7.0323 2.00000
21 -6.8428 2.00000
22 -6.2840 2.00029
23 -6.1310 2.00931
24 -6.0071 2.05189
25 -5.8453 1.93910
26 0.0545 0.00000
27 0.2462 0.00000
28 0.4514 0.00000
29 0.6192 0.00000
30 0.7581 0.00000
31 1.1812 0.00000
32 1.3127 0.00000
33 1.4449 0.00000
34 1.6052 0.00000
35 1.6768 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3221 2.00000
2 -23.9696 2.00000
3 -23.6015 2.00000
4 -23.2788 2.00000
5 -14.0566 2.00000
6 -13.4059 2.00000
7 -12.5746 2.00000
8 -11.4795 2.00000
9 -10.4202 2.00000
10 -10.0309 2.00000
11 -9.4276 2.00000
12 -9.3063 2.00000
13 -8.8497 2.00000
14 -8.6701 2.00000
15 -8.4295 2.00000
16 -8.1878 2.00000
17 -7.8241 2.00000
18 -7.3266 2.00000
19 -7.1856 2.00000
20 -7.0318 2.00000
21 -6.8431 2.00000
22 -6.2841 2.00029
23 -6.1311 2.00929
24 -6.0039 2.05334
25 -5.8450 1.93807
26 0.0110 0.00000
27 0.3311 0.00000
28 0.4863 0.00000
29 0.5669 0.00000
30 0.8239 0.00000
31 1.1375 0.00000
32 1.2240 0.00000
33 1.3496 0.00000
34 1.4565 0.00000
35 1.6244 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3221 2.00000
2 -23.9694 2.00000
3 -23.6017 2.00000
4 -23.2789 2.00000
5 -14.0566 2.00000
6 -13.4058 2.00000
7 -12.5748 2.00000
8 -11.4796 2.00000
9 -10.4210 2.00000
10 -10.0309 2.00000
11 -9.4269 2.00000
12 -9.3055 2.00000
13 -8.8504 2.00000
14 -8.6710 2.00000
15 -8.4291 2.00000
16 -8.1873 2.00000
17 -7.8251 2.00000
18 -7.3268 2.00000
19 -7.1854 2.00000
20 -7.0304 2.00000
21 -6.8414 2.00000
22 -6.2845 2.00028
23 -6.1337 2.00886
24 -6.0063 2.05227
25 -5.8409 1.92442
26 0.0076 0.00000
27 0.2806 0.00000
28 0.4010 0.00000
29 0.6604 0.00000
30 0.8885 0.00000
31 1.0449 0.00000
32 1.2684 0.00000
33 1.4440 0.00000
34 1.5178 0.00000
35 1.6665 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3220 2.00000
2 -23.9695 2.00000
3 -23.6015 2.00000
4 -23.2789 2.00000
5 -14.0576 2.00000
6 -13.4058 2.00000
7 -12.5721 2.00000
8 -11.4797 2.00000
9 -10.4244 2.00000
10 -10.0314 2.00000
11 -9.4284 2.00000
12 -9.2988 2.00000
13 -8.8511 2.00000
14 -8.6692 2.00000
15 -8.4282 2.00000
16 -8.1865 2.00000
17 -7.8246 2.00000
18 -7.3283 2.00000
19 -7.1899 2.00000
20 -7.0338 2.00000
21 -6.8435 2.00000
22 -6.2839 2.00029
23 -6.1286 2.00973
24 -6.0042 2.05323
25 -5.8503 1.95461
26 0.1123 0.00000
27 0.2909 0.00000
28 0.5321 0.00000
29 0.6381 0.00000
30 0.8519 0.00000
31 0.9849 0.00000
32 1.2153 0.00000
33 1.3453 0.00000
34 1.5488 0.00000
35 1.8001 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.9690 2.00000
3 -23.6011 2.00000
4 -23.2785 2.00000
5 -14.0564 2.00000
6 -13.4056 2.00000
7 -12.5744 2.00000
8 -11.4792 2.00000
9 -10.4195 2.00000
10 -10.0309 2.00000
11 -9.4278 2.00000
12 -9.3056 2.00000
13 -8.8492 2.00000
14 -8.6698 2.00000
15 -8.4286 2.00000
16 -8.1871 2.00000
17 -7.8250 2.00000
18 -7.3260 2.00000
19 -7.1851 2.00000
20 -7.0313 2.00000
21 -6.8416 2.00000
22 -6.2838 2.00029
23 -6.1307 2.00937
24 -6.0031 2.05370
25 -5.8454 1.93928
26 0.0524 0.00000
27 0.3374 0.00000
28 0.4775 0.00000
29 0.5903 0.00000
30 0.9309 0.00000
31 1.1462 0.00000
32 1.2231 0.00000
33 1.3757 0.00000
34 1.4295 0.00000
35 1.7142 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
13.668 -16.746 -0.051 -0.021 0.009 0.064 0.027 -0.011
-16.746 20.548 0.065 0.027 -0.011 -0.081 -0.034 0.014
-0.051 0.065 -10.247 0.012 -0.037 12.657 -0.016 0.049
-0.021 0.027 0.012 -10.243 0.060 -0.016 12.651 -0.080
0.009 -0.011 -0.037 0.060 -10.326 0.049 -0.080 12.763
0.064 -0.081 12.657 -0.016 0.049 -15.554 0.022 -0.067
0.027 -0.034 -0.016 12.651 -0.080 0.022 -15.546 0.107
-0.011 0.014 0.049 -0.080 12.763 -0.067 0.107 -15.696
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.176 0.074 -0.030 0.071 0.030 -0.012
0.564 0.139 0.166 0.070 -0.028 0.033 0.014 -0.005
0.176 0.166 2.275 -0.025 0.071 0.289 -0.017 0.051
0.074 0.070 -0.025 2.280 -0.119 -0.017 0.285 -0.083
-0.030 -0.028 0.071 -0.119 2.430 0.051 -0.083 0.398
0.071 0.033 0.289 -0.017 0.051 0.041 -0.005 0.014
0.030 0.014 -0.017 0.285 -0.083 -0.005 0.041 -0.023
-0.012 -0.005 0.051 -0.083 0.398 0.014 -0.023 0.073
------------------------ 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 -77.60512 1188.97579 -125.10154 -70.27347 -58.61827 -651.76381
Hartree 712.14001 1551.08856 694.90044 -51.58683 -39.79129 -467.89571
E(xc) -204.52149 -203.29950 -204.51056 -0.01821 -0.02256 -0.41161
Local -1229.45429 -3274.63512 -1166.25802 119.78350 98.48996 1106.62653
n-local 16.76388 16.24506 16.40583 -0.53010 -0.32989 0.23372
augment 8.11994 5.50899 8.17590 0.14373 -0.01173 0.48946
Kinetic 764.21302 705.11397 767.16553 3.13483 -0.69067 11.44664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8109856 -3.4691989 -1.6893625 0.6534430 -0.9744406 -1.2747841
in kB -4.5036974 -5.5582719 -2.7066583 1.0469316 -1.5612266 -2.0424301
external PRESSURE = -4.2562092 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.198E+03 0.636E+02 0.461E+02 -.219E+03 -.723E+02 -.351E+01 0.209E+02 0.880E+01 0.217E-03 -.493E-03 -.302E-05
-.494E+02 -.396E+02 0.139E+03 0.385E+02 0.363E+02 -.150E+03 0.109E+02 0.328E+01 0.108E+02 0.469E-03 -.156E-03 0.106E-03
0.321E+02 0.634E+02 -.153E+03 -.197E+02 -.664E+02 0.163E+03 -.125E+02 0.268E+01 -.100E+02 0.283E-03 -.385E-03 0.281E-03
0.625E+02 -.137E+03 0.302E+02 -.532E+02 0.117E+03 -.579E+02 -.926E+01 0.202E+02 0.274E+02 0.973E-04 0.864E-04 0.378E-03
0.118E+03 0.138E+03 -.106E+02 -.120E+03 -.141E+03 0.105E+02 0.230E+01 0.238E+01 0.128E+00 0.176E-03 0.316E-03 0.350E-03
-.168E+03 0.611E+02 0.322E+02 0.172E+03 -.618E+02 -.323E+02 -.359E+01 0.638E+00 0.793E-01 0.144E-03 -.504E-03 0.114E-03
0.102E+03 -.511E+02 -.156E+03 -.103E+03 0.532E+02 0.158E+03 0.136E+01 -.234E+01 -.176E+01 0.153E-03 -.792E-03 0.181E-03
-.434E+02 -.144E+03 0.531E+02 0.437E+02 0.149E+03 -.539E+02 -.326E+00 -.466E+01 0.735E+00 0.135E-03 0.389E-03 -.221E-04
0.101E+02 0.420E+02 -.288E+02 -.101E+02 -.445E+02 0.307E+02 0.125E-01 0.250E+01 -.194E+01 0.957E-05 -.357E-06 -.667E-05
0.452E+02 0.155E+02 0.268E+02 -.476E+02 -.155E+02 -.287E+02 0.245E+01 -.227E-01 0.196E+01 -.105E-04 -.173E-04 0.291E-04
-.330E+02 0.241E+02 0.366E+02 0.344E+02 -.255E+02 -.390E+02 -.144E+01 0.143E+01 0.242E+01 0.375E-04 -.792E-04 -.133E-05
-.447E+02 0.286E+01 -.289E+02 0.465E+02 -.247E+01 0.311E+02 -.194E+01 -.370E+00 -.236E+01 0.410E-04 -.524E-04 0.101E-04
0.498E+02 -.448E+01 -.176E+02 -.530E+02 0.432E+01 0.179E+02 0.314E+01 0.751E-01 -.252E+00 -.265E-04 -.624E-04 0.277E-04
-.910E+01 -.168E+02 -.482E+02 0.105E+02 0.176E+02 0.510E+02 -.144E+01 -.868E+00 -.271E+01 0.171E-04 -.334E-04 0.134E-04
0.260E+02 -.305E+02 0.261E+02 -.290E+02 0.315E+02 -.266E+02 0.298E+01 -.107E+01 0.279E+00 0.542E-04 0.733E-04 -.120E-04
-.234E+02 -.243E+02 0.343E+02 0.252E+02 0.254E+02 -.369E+02 -.157E+01 -.106E+01 0.248E+01 0.275E-04 0.702E-04 -.142E-04
-.300E+02 -.289E+02 -.239E+02 0.314E+02 0.299E+02 0.266E+02 -.127E+01 -.100E+01 -.263E+01 0.392E-05 0.543E-04 -.681E-05
0.123E+02 -.104E+03 -.831E+01 -.125E+02 0.111E+03 0.865E+01 0.165E+00 -.799E+01 -.270E+00 0.229E-04 0.319E-03 0.476E-04
-----------------------------------------------------------------------------------------------
0.136E+02 -.348E+02 -.332E+02 -.515E-13 0.114E-12 0.000E+00 -.136E+02 0.348E+02 0.332E+02 0.185E-02 -.127E-02 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68200 2.30078 4.79695 0.031173 0.195424 0.033496
5.31334 4.75884 3.86066 -0.001541 -0.038771 0.029073
3.31705 3.73385 6.63494 -0.075834 -0.287751 -0.034326
3.14701 6.19186 5.84699 0.047375 0.949146 -0.274228
3.30095 2.38999 5.68832 0.089096 0.050840 0.059639
5.90890 3.31305 4.34627 0.029851 -0.043909 -0.030819
2.72864 5.19526 7.07129 -0.153496 -0.191544 0.396191
5.27237 6.41247 3.90231 -0.002241 -0.069524 -0.127045
3.28454 1.20777 6.59127 -0.045206 -0.038598 -0.027051
2.12776 2.40256 4.76347 0.041934 0.021535 0.067357
6.59437 2.64283 3.20275 -0.047314 0.075898 0.055997
6.85379 3.50017 5.49977 -0.145582 0.019069 -0.113647
1.24552 5.15092 7.19951 -0.020913 -0.081122 0.070834
3.38925 5.60384 8.33731 -0.026275 -0.027466 0.099211
3.89399 6.93707 3.75930 0.030232 0.008757 -0.195469
6.03572 6.91265 2.73185 0.244240 0.026767 -0.084688
5.88952 6.90127 5.16768 0.056121 0.060292 0.007034
3.11614 7.17000 5.90995 -0.051621 -0.629042 0.068441
-----------------------------------------------------------------------------------
total drift: -0.001566 0.001065 -0.011844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2168707826 eV
energy without entropy= -90.2434267890 energy(sigma->0) = -90.22572278
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.963 0.005 4.207
2 1.232 2.976 0.005 4.212
3 1.233 2.982 0.005 4.220
4 1.244 2.960 0.010 4.213
5 0.671 0.954 0.304 1.929
6 0.669 0.950 0.303 1.922
7 0.675 0.974 0.313 1.962
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.882
User time (sec): 162.022
System time (sec): 0.860
Elapsed time (sec): 163.237
Maximum memory used (kb): 890344.
Average memory used (kb): N/A
Minor page faults: 179805
Major page faults: 0
Voluntary context switches: 4339