iterations/neb0_image02_iter141_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:03:39
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 0.467 0.244 0.485- 5 1.64 6 1.64
2 0.533 0.481 0.373- 6 1.64 8 1.65
3 0.324 0.368 0.679- 5 1.65 7 1.65
4 0.272 0.624 0.601- 18 0.97 7 1.64
5 0.329 0.241 0.575- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.590 0.338 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.257 0.513 0.720- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.542 0.645 0.370- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.332 0.115 0.655- 5 1.49
10 0.211 0.245 0.484- 5 1.49
11 0.656 0.264 0.319- 6 1.49
12 0.684 0.366 0.543- 6 1.49
13 0.110 0.493 0.741- 7 1.49
14 0.328 0.557 0.844- 7 1.49
15 0.408 0.698 0.336- 8 1.48
16 0.642 0.688 0.267- 8 1.50
17 0.585 0.698 0.503- 8 1.50
18 0.341 0.693 0.605- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466604390 0.244210470 0.485205260
0.532676370 0.480629630 0.372845430
0.324473550 0.368043050 0.679156410
0.272078030 0.624318590 0.600645710
0.329044580 0.240868340 0.574889350
0.589802680 0.338049710 0.430452120
0.256856040 0.512729220 0.720361760
0.542278540 0.645003850 0.369834890
0.331574390 0.115384820 0.655134300
0.211132420 0.245383310 0.483663500
0.655677180 0.263769260 0.319440160
0.683983140 0.366349760 0.542830610
0.110376820 0.493476000 0.740586760
0.327558550 0.556655690 0.843878210
0.408019330 0.698409210 0.336289000
0.642473540 0.687565050 0.267338010
0.584613640 0.698460210 0.503356490
0.340862890 0.693211800 0.605150100
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)
0.46660439 0.24421047 0.48520526
0.53267637 0.48062963 0.37284543
0.32447355 0.36804305 0.67915641
0.27207803 0.62431859 0.60064571
0.32904458 0.24086834 0.57488935
0.58980268 0.33804971 0.43045212
0.25685604 0.51272922 0.72036176
0.54227854 0.64500385 0.36983489
0.33157439 0.11538482 0.65513430
0.21113242 0.24538331 0.48366350
0.65567718 0.26376926 0.31944016
0.68398314 0.36634976 0.54283061
0.11037682 0.49347600 0.74058676
0.32755855 0.55665569 0.84387821
0.40801933 0.69840921 0.33628900
0.64247354 0.68756505 0.26733801
0.58461364 0.69846021 0.50335649
0.34086289 0.69321180 0.60515010
position of ions in cartesian coordinates (Angst):
4.66604390 2.44210470 4.85205260
5.32676370 4.80629630 3.72845430
3.24473550 3.68043050 6.79156410
2.72078030 6.24318590 6.00645710
3.29044580 2.40868340 5.74889350
5.89802680 3.38049710 4.30452120
2.56856040 5.12729220 7.20361760
5.42278540 6.45003850 3.69834890
3.31574390 1.15384820 6.55134300
2.11132420 2.45383310 4.83663500
6.55677180 2.63769260 3.19440160
6.83983140 3.66349760 5.42830610
1.10376820 4.93476000 7.40586760
3.27558550 5.56655690 8.43878210
4.08019330 6.98409210 3.36289000
6.42473540 6.87565050 2.67338010
5.84613640 6.98460210 5.03356490
3.40862890 6.93211800 6.05150100
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3639179E+03 (-0.1432612E+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 = 877.20102190
-Hartree energ DENC = -2672.20448369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83386244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00289352
eigenvalues EBANDS = -273.63439136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.91793376 eV
energy without entropy = 363.92082728 energy(sigma->0) = 363.91889827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3617618E+03 (-0.3491848E+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 = 877.20102190
-Hartree energ DENC = -2672.20448369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83386244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00575653
eigenvalues EBANDS = -635.40486255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.15611262 eV
energy without entropy = 2.15035609 energy(sigma->0) = 2.15419377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9778178E+02 (-0.9746214E+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 = 877.20102190
-Hartree energ DENC = -2672.20448369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83386244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02000724
eigenvalues EBANDS = -733.20089094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62566506 eV
energy without entropy = -95.64567230 energy(sigma->0) = -95.63233414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4562670E+01 (-0.4552045E+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 = 877.20102190
-Hartree energ DENC = -2672.20448369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83386244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02624034
eigenvalues EBANDS = -737.76979387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18833489 eV
energy without entropy = -100.21457523 energy(sigma->0) = -100.19708167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8891131E-01 (-0.8887607E-01)
number of electron 49.9999921 magnetization
augmentation part 2.6705951 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27290E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2672.20448369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83386244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02585104
eigenvalues EBANDS = -737.85831588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27724620 eV
energy without entropy = -100.30309724 energy(sigma->0) = -100.28586321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8607626E+01 (-0.3100141E+01)
number of electron 49.9999931 magnetization
augmentation part 2.1084179 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11668E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2775.16435074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58341084
PAW double counting = 3101.18245680 -3039.59312174
entropy T*S EENTRO = 0.02201989
eigenvalues EBANDS = -631.53620872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66962057 eV
energy without entropy = -91.69164046 energy(sigma->0) = -91.67696053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8117015E+00 (-0.1835886E+00)
number of electron 49.9999933 magnetization
augmentation part 2.0210321 magnetization
Broyden mixing:
rms(total) = 0.48344E+00 rms(broyden)= 0.48337E+00
rms(prec ) = 0.59013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
1.1434 1.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2801.32490548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66411378
PAW double counting = 4721.11467181 -4659.63588170
entropy T*S EENTRO = 0.02094630
eigenvalues EBANDS = -606.53303689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85791910 eV
energy without entropy = -90.87886540 energy(sigma->0) = -90.86490120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3812653E+00 (-0.5571483E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0446149 magnetization
Broyden mixing:
rms(total) = 0.16874E+00 rms(broyden)= 0.16873E+00
rms(prec ) = 0.23015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2055 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2816.20982801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89102046
PAW double counting = 5426.90493882 -5365.42634534
entropy T*S EENTRO = 0.02022088
eigenvalues EBANDS = -592.49283374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47665384 eV
energy without entropy = -90.49687472 energy(sigma->0) = -90.48339413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8743562E-01 (-0.1381316E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0479459 magnetization
Broyden mixing:
rms(total) = 0.43317E-01 rms(broyden)= 0.43293E-01
rms(prec ) = 0.86295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.3747 1.1070 1.1070 1.4923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2832.35624250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92858655
PAW double counting = 5738.10877092 -5676.68652807
entropy T*S EENTRO = 0.01994457
eigenvalues EBANDS = -577.23992279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38921822 eV
energy without entropy = -90.40916279 energy(sigma->0) = -90.39586641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5661365E-02 (-0.5007163E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0368396 magnetization
Broyden mixing:
rms(total) = 0.32958E-01 rms(broyden)= 0.32944E-01
rms(prec ) = 0.55192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
2.2426 2.2426 1.1064 1.1064 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2841.27285541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30158796
PAW double counting = 5773.21654717 -5711.80893991
entropy T*S EENTRO = 0.01957703
eigenvalues EBANDS = -568.67564680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38355686 eV
energy without entropy = -90.40313389 energy(sigma->0) = -90.39008253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3284269E-02 (-0.7078475E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0384655 magnetization
Broyden mixing:
rms(total) = 0.15772E-01 rms(broyden)= 0.15771E-01
rms(prec ) = 0.34611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.6751 1.9430 1.0786 1.0786 1.2256 1.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2842.11964710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25223947
PAW double counting = 5724.54988299 -5663.11195285
entropy T*S EENTRO = 0.01956474
eigenvalues EBANDS = -567.81310147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38684113 eV
energy without entropy = -90.40640587 energy(sigma->0) = -90.39336271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3428933E-02 (-0.8739981E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0438331 magnetization
Broyden mixing:
rms(total) = 0.14080E-01 rms(broyden)= 0.14068E-01
rms(prec ) = 0.24685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
2.6385 2.6385 0.9659 1.1367 1.1367 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2844.47910638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31485904
PAW double counting = 5718.55932583 -5657.10499137
entropy T*S EENTRO = 0.01944594
eigenvalues EBANDS = -565.53597623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39027006 eV
energy without entropy = -90.40971600 energy(sigma->0) = -90.39675204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2721771E-02 (-0.1983896E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0424042 magnetization
Broyden mixing:
rms(total) = 0.83495E-02 rms(broyden)= 0.83479E-02
rms(prec ) = 0.15510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6378
3.2869 2.5785 2.0250 0.9277 1.0831 1.0831 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2845.42357792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30025308
PAW double counting = 5697.34781276 -5635.89070820
entropy T*S EENTRO = 0.01938147
eigenvalues EBANDS = -564.58232612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39299183 eV
energy without entropy = -90.41237330 energy(sigma->0) = -90.39945232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2949402E-02 (-0.1376024E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0409369 magnetization
Broyden mixing:
rms(total) = 0.63849E-02 rms(broyden)= 0.63821E-02
rms(prec ) = 0.99695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
4.3161 2.4008 2.4008 1.1317 1.1317 1.0482 0.8979 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2846.90410908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33942419
PAW double counting = 5709.17260576 -5647.71638790
entropy T*S EENTRO = 0.01928510
eigenvalues EBANDS = -563.14293239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39594123 eV
energy without entropy = -90.41522633 energy(sigma->0) = -90.40236960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2203351E-02 (-0.4145781E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0398707 magnetization
Broyden mixing:
rms(total) = 0.48420E-02 rms(broyden)= 0.48408E-02
rms(prec ) = 0.71306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7634
5.1022 2.6423 2.3786 1.4469 1.0393 1.0393 1.0639 1.0639 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2847.49217244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35579510
PAW double counting = 5714.88008713 -5653.42690193
entropy T*S EENTRO = 0.01926484
eigenvalues EBANDS = -562.57039038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39814458 eV
energy without entropy = -90.41740942 energy(sigma->0) = -90.40456620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1467164E-02 (-0.7388218E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0418258 magnetization
Broyden mixing:
rms(total) = 0.31634E-02 rms(broyden)= 0.31590E-02
rms(prec ) = 0.45349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
5.9456 2.9746 2.6453 1.7910 1.0059 1.0059 1.1367 1.1367 1.1390 0.9365
0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2847.42043922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34003341
PAW double counting = 5709.26417749 -5647.80643715
entropy T*S EENTRO = 0.01926043
eigenvalues EBANDS = -562.63237981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39961175 eV
energy without entropy = -90.41887218 energy(sigma->0) = -90.40603189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8738485E-03 (-0.1353816E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0419447 magnetization
Broyden mixing:
rms(total) = 0.25319E-02 rms(broyden)= 0.25316E-02
rms(prec ) = 0.31992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
6.4902 3.0682 2.4774 2.1446 1.0152 1.0152 1.1311 1.1311 0.8935 0.9910
1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2847.48103175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33900309
PAW double counting = 5711.04536999 -5649.58769165
entropy T*S EENTRO = 0.01925886
eigenvalues EBANDS = -562.57156724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40048560 eV
energy without entropy = -90.41974446 energy(sigma->0) = -90.40690522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2144978E-03 (-0.6705719E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0416873 magnetization
Broyden mixing:
rms(total) = 0.10755E-02 rms(broyden)= 0.10745E-02
rms(prec ) = 0.14451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8838
6.6761 3.2153 2.3545 2.3545 1.0406 1.0406 1.4375 1.2180 1.2180 1.0783
1.0783 0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2847.44087861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33631165
PAW double counting = 5711.20018376 -5649.74244571
entropy T*S EENTRO = 0.01925039
eigenvalues EBANDS = -562.60929467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40070009 eV
energy without entropy = -90.41995048 energy(sigma->0) = -90.40711689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1832294E-03 (-0.4033532E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0412243 magnetization
Broyden mixing:
rms(total) = 0.60849E-03 rms(broyden)= 0.60748E-03
rms(prec ) = 0.82392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9162
7.1760 3.9682 2.5690 2.4022 1.6803 1.0228 1.0228 1.1128 1.1128 1.0683
1.0683 0.9352 0.8442 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2847.46175798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33812142
PAW double counting = 5712.94092087 -5651.48378210
entropy T*S EENTRO = 0.01922774
eigenvalues EBANDS = -562.58978636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40088332 eV
energy without entropy = -90.42011107 energy(sigma->0) = -90.40729257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3855867E-04 (-0.3725429E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0412423 magnetization
Broyden mixing:
rms(total) = 0.55978E-03 rms(broyden)= 0.55973E-03
rms(prec ) = 0.69679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9185
7.4720 4.1125 2.6000 2.2544 2.0056 1.0936 1.0936 1.0491 1.0491 1.1443
1.1443 0.9294 0.9294 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2847.45538083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33767558
PAW double counting = 5712.93328883 -5651.47603540
entropy T*S EENTRO = 0.01923489
eigenvalues EBANDS = -562.59587806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40092188 eV
energy without entropy = -90.42015677 energy(sigma->0) = -90.40733351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2988109E-04 (-0.8631555E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0412038 magnetization
Broyden mixing:
rms(total) = 0.71155E-03 rms(broyden)= 0.71136E-03
rms(prec ) = 0.88959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8929
7.6446 4.2175 2.6381 2.0715 2.0715 1.5645 1.0141 1.0141 1.0524 1.0524
1.0675 1.0675 1.0341 1.0341 0.8713 0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2847.46182539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33839718
PAW double counting = 5712.70148090 -5651.24449994
entropy T*S EENTRO = 0.01924587
eigenvalues EBANDS = -562.58992348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40095176 eV
energy without entropy = -90.42019763 energy(sigma->0) = -90.40736705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1818370E-04 (-0.4131703E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0412700 magnetization
Broyden mixing:
rms(total) = 0.35180E-03 rms(broyden)= 0.35173E-03
rms(prec ) = 0.44919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
7.7291 4.5495 2.8211 2.8211 2.2410 1.6973 0.9883 0.9883 1.0385 1.0385
1.0770 1.0770 1.0267 1.0267 0.8970 0.8550 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2847.44618383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33752859
PAW double counting = 5711.80266572 -5650.34548206
entropy T*S EENTRO = 0.01924324
eigenvalues EBANDS = -562.60491471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40096995 eV
energy without entropy = -90.42021319 energy(sigma->0) = -90.40738436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.8446367E-05 (-0.7051018E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0412700 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.20102190
-Hartree energ DENC = -2847.43519725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33696982
PAW double counting = 5711.41662177 -5649.95927650
entropy T*S EENTRO = 0.01923960
eigenvalues EBANDS = -562.61550893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40097839 eV
energy without entropy = -90.42021799 energy(sigma->0) = -90.40739159
--------------------------------------------------------------------------------------------------------
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 -79.6720 2 -79.6695 3 -79.6040 4 -79.6891 5 -93.1115
6 -93.1026 7 -92.9731 8 -92.7994 9 -39.6519 10 -39.6476
11 -39.6273 12 -39.6026 13 -39.5395 14 -39.6096 15 -39.7535
16 -39.7135 17 -39.8189 18 -43.9814
E-fermi : -5.7712 XC(G=0): -2.6607 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2120 2.00000
2 -24.0119 2.00000
3 -23.6386 2.00000
4 -23.3112 2.00000
5 -14.0514 2.00000
6 -13.3877 2.00000
7 -12.6369 2.00000
8 -11.5828 2.00000
9 -10.5357 2.00000
10 -9.7696 2.00000
11 -9.4282 2.00000
12 -9.3081 2.00000
13 -8.9696 2.00000
14 -8.5854 2.00000
15 -8.4634 2.00000
16 -8.1963 2.00000
17 -7.8825 2.00000
18 -7.6218 2.00000
19 -7.1074 2.00000
20 -6.8653 2.00000
21 -6.7508 2.00000
22 -6.5018 2.00000
23 -6.4183 2.00005
24 -6.1319 2.02859
25 -5.9270 1.96910
26 -0.0304 0.00000
27 0.0668 0.00000
28 0.5438 0.00000
29 0.6223 0.00000
30 0.7103 0.00000
31 1.1378 0.00000
32 1.3940 0.00000
33 1.5169 0.00000
34 1.5738 0.00000
35 1.7274 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2126 2.00000
2 -24.0124 2.00000
3 -23.6389 2.00000
4 -23.3118 2.00000
5 -14.0516 2.00000
6 -13.3880 2.00000
7 -12.6374 2.00000
8 -11.5832 2.00000
9 -10.5351 2.00000
10 -9.7696 2.00000
11 -9.4307 2.00000
12 -9.3085 2.00000
13 -8.9694 2.00000
14 -8.5860 2.00000
15 -8.4632 2.00000
16 -8.1961 2.00000
17 -7.8834 2.00000
18 -7.6223 2.00000
19 -7.1101 2.00000
20 -6.8664 2.00000
21 -6.7519 2.00000
22 -6.5023 2.00000
23 -6.4207 2.00004
24 -6.1258 2.03096
25 -5.9329 1.98451
26 0.0713 0.00000
27 0.0860 0.00000
28 0.5373 0.00000
29 0.6621 0.00000
30 0.7591 0.00000
31 0.9040 0.00000
32 1.2833 0.00000
33 1.4373 0.00000
34 1.6579 0.00000
35 1.7367 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2126 2.00000
2 -24.0123 2.00000
3 -23.6390 2.00000
4 -23.3118 2.00000
5 -14.0511 2.00000
6 -13.3877 2.00000
7 -12.6390 2.00000
8 -11.5835 2.00000
9 -10.5327 2.00000
10 -9.7697 2.00000
11 -9.4286 2.00000
12 -9.3116 2.00000
13 -8.9694 2.00000
14 -8.5849 2.00000
15 -8.4661 2.00000
16 -8.1983 2.00000
17 -7.8849 2.00000
18 -7.6211 2.00000
19 -7.1077 2.00000
20 -6.8652 2.00000
21 -6.7495 2.00000
22 -6.5072 2.00000
23 -6.4164 2.00005
24 -6.1324 2.02840
25 -5.9225 1.95606
26 -0.0163 0.00000
27 0.0925 0.00000
28 0.5078 0.00000
29 0.6317 0.00000
30 0.9294 0.00000
31 1.0024 0.00000
32 1.0812 0.00000
33 1.4980 0.00000
34 1.5924 0.00000
35 1.6677 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0124 2.00000
3 -23.6389 2.00000
4 -23.3117 2.00000
5 -14.0517 2.00000
6 -13.3878 2.00000
7 -12.6374 2.00000
8 -11.5835 2.00000
9 -10.5355 2.00000
10 -9.7703 2.00000
11 -9.4293 2.00000
12 -9.3088 2.00000
13 -8.9694 2.00000
14 -8.5852 2.00000
15 -8.4639 2.00000
16 -8.1969 2.00000
17 -7.8834 2.00000
18 -7.6227 2.00000
19 -7.1098 2.00000
20 -6.8634 2.00000
21 -6.7515 2.00000
22 -6.5025 2.00000
23 -6.4200 2.00004
24 -6.1327 2.02830
25 -5.9282 1.97225
26 0.0598 0.00000
27 0.0958 0.00000
28 0.5063 0.00000
29 0.6456 0.00000
30 0.7321 0.00000
31 1.0251 0.00000
32 1.2089 0.00000
33 1.4841 0.00000
34 1.6337 0.00000
35 1.6386 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0124 2.00000
3 -23.6390 2.00000
4 -23.3116 2.00000
5 -14.0511 2.00000
6 -13.3877 2.00000
7 -12.6391 2.00000
8 -11.5833 2.00000
9 -10.5319 2.00000
10 -9.7693 2.00000
11 -9.4307 2.00000
12 -9.3113 2.00000
13 -8.9688 2.00000
14 -8.5850 2.00000
15 -8.4655 2.00000
16 -8.1976 2.00000
17 -7.8852 2.00000
18 -7.6207 2.00000
19 -7.1095 2.00000
20 -6.8658 2.00000
21 -6.7495 2.00000
22 -6.5072 2.00000
23 -6.4182 2.00005
24 -6.1255 2.03109
25 -5.9275 1.97040
26 0.0473 0.00000
27 0.1172 0.00000
28 0.5649 0.00000
29 0.6891 0.00000
30 0.8183 0.00000
31 1.0174 0.00000
32 1.1692 0.00000
33 1.3056 0.00000
34 1.5087 0.00000
35 1.6156 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0123 2.00000
3 -23.6389 2.00000
4 -23.3118 2.00000
5 -14.0511 2.00000
6 -13.3876 2.00000
7 -12.6392 2.00000
8 -11.5837 2.00000
9 -10.5322 2.00000
10 -9.7701 2.00000
11 -9.4291 2.00000
12 -9.3118 2.00000
13 -8.9686 2.00000
14 -8.5844 2.00000
15 -8.4661 2.00000
16 -8.1983 2.00000
17 -7.8853 2.00000
18 -7.6210 2.00000
19 -7.1092 2.00000
20 -6.8628 2.00000
21 -6.7490 2.00000
22 -6.5075 2.00000
23 -6.4177 2.00005
24 -6.1326 2.02833
25 -5.9226 1.95636
26 0.0369 0.00000
27 0.1289 0.00000
28 0.5163 0.00000
29 0.6788 0.00000
30 0.8181 0.00000
31 1.0346 0.00000
32 1.1581 0.00000
33 1.3186 0.00000
34 1.5204 0.00000
35 1.6691 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0123 2.00000
3 -23.6388 2.00000
4 -23.3119 2.00000
5 -14.0516 2.00000
6 -13.3879 2.00000
7 -12.6375 2.00000
8 -11.5834 2.00000
9 -10.5347 2.00000
10 -9.7699 2.00000
11 -9.4311 2.00000
12 -9.3085 2.00000
13 -8.9687 2.00000
14 -8.5851 2.00000
15 -8.4631 2.00000
16 -8.1962 2.00000
17 -7.8838 2.00000
18 -7.6227 2.00000
19 -7.1118 2.00000
20 -6.8640 2.00000
21 -6.7516 2.00000
22 -6.5028 2.00000
23 -6.4216 2.00004
24 -6.1259 2.03095
25 -5.9328 1.98430
26 0.0831 0.00000
27 0.1588 0.00000
28 0.5871 0.00000
29 0.6566 0.00000
30 0.7972 0.00000
31 0.9707 0.00000
32 1.2421 0.00000
33 1.3143 0.00000
34 1.4495 0.00000
35 1.6504 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0120 2.00000
3 -23.6385 2.00000
4 -23.3114 2.00000
5 -14.0510 2.00000
6 -13.3874 2.00000
7 -12.6390 2.00000
8 -11.5832 2.00000
9 -10.5312 2.00000
10 -9.7694 2.00000
11 -9.4308 2.00000
12 -9.3112 2.00000
13 -8.9677 2.00000
14 -8.5838 2.00000
15 -8.4651 2.00000
16 -8.1972 2.00000
17 -7.8853 2.00000
18 -7.6203 2.00000
19 -7.1106 2.00000
20 -6.8629 2.00000
21 -6.7484 2.00000
22 -6.5074 2.00000
23 -6.4186 2.00005
24 -6.1250 2.03129
25 -5.9269 1.96872
26 0.1006 0.00000
27 0.1426 0.00000
28 0.5566 0.00000
29 0.6518 0.00000
30 0.9160 0.00000
31 1.1024 0.00000
32 1.1555 0.00000
33 1.3045 0.00000
34 1.4498 0.00000
35 1.5967 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
13.677 -16.758 -0.043 -0.017 0.007 0.054 0.021 -0.009
-16.758 20.563 0.055 0.021 -0.009 -0.069 -0.027 0.011
-0.043 0.055 -10.249 0.019 -0.041 12.660 -0.025 0.054
-0.017 0.021 0.019 -10.253 0.065 -0.025 12.666 -0.087
0.007 -0.009 -0.041 0.065 -10.334 0.054 -0.087 12.774
0.054 -0.069 12.660 -0.025 0.054 -15.557 0.033 -0.073
0.021 -0.027 -0.025 12.666 -0.087 0.033 -15.565 0.117
-0.009 0.011 0.054 -0.087 12.774 -0.073 0.117 -15.710
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.150 0.057 -0.024 0.060 0.023 -0.010
0.573 0.140 0.140 0.053 -0.022 0.027 0.011 -0.004
0.150 0.140 2.277 -0.036 0.081 0.285 -0.025 0.056
0.057 0.053 -0.036 2.297 -0.130 -0.025 0.293 -0.089
-0.024 -0.022 0.081 -0.130 2.444 0.056 -0.090 0.401
0.060 0.027 0.285 -0.025 0.056 0.040 -0.007 0.016
0.023 0.011 -0.025 0.293 -0.090 -0.007 0.043 -0.025
-0.010 -0.004 0.056 -0.089 0.401 0.016 -0.025 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 -31.47375 994.75689 -86.08422 -29.09067 -105.60800 -592.42337
Hartree 724.60836 1404.50092 718.34925 -50.26538 -63.36086 -431.44563
E(xc) -204.19330 -203.35973 -204.35833 0.15153 -0.07231 -0.27673
Local -1275.54681 -2947.83670 -1227.11485 90.60975 165.24897 1013.44882
n-local 17.02312 16.61600 15.84669 0.40824 -0.52151 -0.29897
augment 7.36954 6.19798 8.20819 -0.75858 0.19581 0.35251
Kinetic 751.23616 718.29315 764.63286 -11.20631 3.74527 10.61372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4436189 -3.2984273 -2.9873516 -0.1514093 -0.3726309 -0.0296555
in kB -5.5172881 -5.2846655 -4.7862670 -0.2425845 -0.5970208 -0.0475134
external PRESSURE = -5.1960735 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
-----------------------------------------------------------------------------------------------
-.421E+02 0.179E+03 0.538E+02 0.450E+02 -.197E+03 -.606E+02 -.285E+01 0.177E+02 0.678E+01 -.145E-03 -.936E-04 0.393E-03
-.280E+02 -.402E+02 0.130E+03 0.147E+02 0.356E+02 -.141E+03 0.133E+02 0.453E+01 0.110E+02 0.904E-03 0.349E-03 0.242E-03
0.168E+02 0.589E+02 -.151E+03 -.463E+01 -.619E+02 0.163E+03 -.122E+02 0.299E+01 -.128E+02 -.354E-03 -.317E-03 0.287E-04
0.104E+03 -.143E+03 0.484E+02 -.130E+03 0.137E+03 -.741E+02 0.261E+02 0.594E+01 0.255E+02 -.526E-03 0.409E-03 0.235E-03
0.107E+03 0.138E+03 -.464E+01 -.110E+03 -.141E+03 0.446E+01 0.268E+01 0.229E+01 0.290E+00 -.747E-03 -.542E-03 0.323E-03
-.161E+03 0.606E+02 0.305E+02 0.165E+03 -.611E+02 -.302E+02 -.374E+01 0.517E+00 -.247E+00 0.113E-02 -.800E-03 0.323E-03
0.868E+02 -.417E+02 -.144E+03 -.883E+02 0.435E+02 0.147E+03 0.141E+01 -.208E+01 -.252E+01 -.303E-03 0.800E-03 -.170E-03
-.405E+02 -.144E+03 0.472E+02 0.404E+02 0.147E+03 -.475E+02 0.155E+00 -.333E+01 0.256E+00 0.854E-04 0.151E-02 -.294E-05
0.796E+01 0.435E+02 -.251E+02 -.791E+01 -.461E+02 0.268E+02 -.577E-01 0.266E+01 -.171E+01 -.761E-04 -.575E-04 0.208E-04
0.443E+02 0.151E+02 0.270E+02 -.468E+02 -.150E+02 -.289E+02 0.248E+01 -.931E-01 0.193E+01 -.312E-04 -.510E-04 0.907E-04
-.316E+02 0.264E+02 0.352E+02 0.330E+02 -.279E+02 -.375E+02 -.140E+01 0.159E+01 0.237E+01 0.717E-04 -.668E-04 -.118E-04
-.438E+02 0.741E-01 -.286E+02 0.458E+02 0.481E+00 0.309E+02 -.197E+01 -.586E+00 -.236E+01 0.777E-04 -.224E-04 0.346E-04
0.484E+02 0.379E+00 -.193E+02 -.515E+02 -.776E+00 0.197E+02 0.311E+01 0.390E+00 -.431E+00 -.266E-05 0.279E-04 0.948E-05
-.107E+02 -.172E+02 -.461E+02 0.122E+02 0.181E+02 0.487E+02 -.149E+01 -.898E+00 -.262E+01 -.338E-04 0.555E-04 0.150E-04
0.263E+02 -.278E+02 0.227E+02 -.292E+02 0.290E+02 -.235E+02 0.290E+01 -.111E+01 0.719E+00 0.488E-04 0.787E-04 0.199E-04
-.281E+02 -.219E+02 0.295E+02 0.301E+02 0.228E+02 -.315E+02 -.207E+01 -.877E+00 0.212E+01 -.246E-04 0.731E-04 0.963E-05
-.228E+02 -.286E+02 -.244E+02 0.237E+02 0.296E+02 0.271E+02 -.903E+00 -.109E+01 -.267E+01 -.217E-04 0.752E-04 -.153E-04
-.526E+02 -.813E+02 -.736E+01 0.581E+02 0.870E+02 0.756E+01 -.567E+01 -.590E+01 -.171E+00 -.378E-03 -.268E-03 0.149E-04
-----------------------------------------------------------------------------------------------
-.198E+02 -.226E+02 -.255E+02 0.213E-13 -.284E-13 -.560E-13 0.198E+02 0.227E+02 0.255E+02 -.331E-03 0.116E-02 0.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66604 2.44210 4.85205 0.006429 0.043965 -0.041063
5.32676 4.80630 3.72845 0.031225 -0.032880 -0.012797
3.24474 3.68043 6.79156 -0.044033 -0.008003 -0.080436
2.72078 6.24319 6.00646 0.137907 0.410472 -0.188273
3.29045 2.40868 5.74889 0.011139 0.074939 0.112855
5.89803 3.38050 4.30452 0.032771 -0.018876 0.022141
2.56856 5.12729 7.20362 -0.040116 -0.277000 0.228811
5.42279 6.45004 3.69835 0.093300 -0.054834 -0.065801
3.31574 1.15385 6.55134 -0.005775 0.031378 -0.032142
2.11132 2.45383 4.83663 0.028374 -0.003661 0.004694
6.55677 2.63769 3.19440 -0.039359 0.026588 0.055438
6.83983 3.66350 5.42831 -0.007266 -0.031522 -0.023257
1.10377 4.93476 7.40587 0.090525 -0.008129 -0.018694
3.27559 5.56656 8.43878 -0.031326 0.041580 0.004446
4.08019 6.98409 3.36289 -0.061201 0.073171 -0.046803
6.42474 6.87565 2.67338 -0.043084 0.006334 0.047045
5.84614 6.98460 5.03356 -0.020965 -0.027052 0.002494
3.40863 6.93212 6.05150 -0.138544 -0.246471 0.031342
-----------------------------------------------------------------------------------
total drift: 0.007398 0.009647 0.000522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4009783931 eV
energy without entropy= -90.4202179899 energy(sigma->0) = -90.40739159
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.233 2.976 0.005 4.214
3 1.236 2.972 0.005 4.212
4 1.243 2.951 0.010 4.204
5 0.671 0.954 0.305 1.930
6 0.670 0.956 0.307 1.933
7 0.674 0.962 0.302 1.938
8 0.687 0.979 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.159
User time (sec): 160.267
System time (sec): 0.892
Elapsed time (sec): 161.310
Maximum memory used (kb): 887372.
Average memory used (kb): N/A
Minor page faults: 168849
Major page faults: 0
Voluntary context switches: 3774