./iterations/neb0_image02_iter96_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 00:57:21
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 0.238 0.479- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.374 0.665- 5 1.64 7 1.65
4 0.279 0.634 0.600- 18 0.97 7 1.66
5 0.329 0.243 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.516 0.715- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.532 0.640 0.378- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.664 0.261 0.322- 6 1.48
12 0.684 0.355 0.549- 6 1.49
13 0.119 0.496 0.738- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.392 0.684 0.354- 8 1.49
16 0.620 0.696 0.271- 8 1.49
17 0.578 0.691 0.511- 8 1.50
18 0.340 0.708 0.614- 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)
0.467769660 0.237728310 0.478510370
0.540256030 0.475730590 0.374516230
0.331114100 0.374399490 0.665234340
0.279071550 0.633875160 0.599661110
0.329336950 0.243121730 0.566754490
0.594009650 0.332095020 0.431982030
0.264574620 0.516265960 0.715467300
0.532154650 0.640140340 0.377784590
0.325088910 0.120549500 0.651220980
0.213476850 0.248830620 0.473071980
0.664123950 0.260886020 0.322409610
0.683709920 0.354602300 0.548756580
0.118777830 0.495975180 0.737555650
0.337613150 0.558565970 0.838120880
0.391636920 0.684386040 0.354084800
0.619829500 0.696479340 0.271260380
0.577765340 0.691172920 0.510971310
0.339776540 0.707713470 0.613695370
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)
0.46776966 0.23772831 0.47851037
0.54025603 0.47573059 0.37451623
0.33111410 0.37439949 0.66523434
0.27907155 0.63387516 0.59966111
0.32933695 0.24312173 0.56675449
0.59400965 0.33209502 0.43198203
0.26457462 0.51626596 0.71546730
0.53215465 0.64014034 0.37778459
0.32508891 0.12054950 0.65122098
0.21347685 0.24883062 0.47307198
0.66412395 0.26088602 0.32240961
0.68370992 0.35460230 0.54875658
0.11877783 0.49597518 0.73755565
0.33761315 0.55856597 0.83812088
0.39163692 0.68438604 0.35408480
0.61982950 0.69647934 0.27126038
0.57776534 0.69117292 0.51097131
0.33977654 0.70771347 0.61369537
position of ions in cartesian coordinates (Angst):
4.67769660 2.37728310 4.78510370
5.40256030 4.75730590 3.74516230
3.31114100 3.74399490 6.65234340
2.79071550 6.33875160 5.99661110
3.29336950 2.43121730 5.66754490
5.94009650 3.32095020 4.31982030
2.64574620 5.16265960 7.15467300
5.32154650 6.40140340 3.77784590
3.25088910 1.20549500 6.51220980
2.13476850 2.48830620 4.73071980
6.64123950 2.60886020 3.22409610
6.83709920 3.54602300 5.48756580
1.18777830 4.95975180 7.37555650
3.37613150 5.58565970 8.38120880
3.91636920 6.84386040 3.54084800
6.19829500 6.96479340 2.71260380
5.77765340 6.91172920 5.10971310
3.39776540 7.07713470 6.13695370
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3678837E+03 (-0.1429526E+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 = 903.82285682
-Hartree energ DENC = -2698.19095421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90011226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00271054
eigenvalues EBANDS = -270.37044773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.88367458 eV
energy without entropy = 367.88638513 energy(sigma->0) = 367.88457810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3632037E+03 (-0.3484999E+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 = 903.82285682
-Hartree energ DENC = -2698.19095421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90011226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00438471
eigenvalues EBANDS = -633.58128045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.67993713 eV
energy without entropy = 4.67555241 energy(sigma->0) = 4.67847556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001702E+03 (-0.9983709E+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 = 903.82285682
-Hartree energ DENC = -2698.19095421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90011226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01849032
eigenvalues EBANDS = -733.76557203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49024884 eV
energy without entropy = -95.50873916 energy(sigma->0) = -95.49641228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4682236E+01 (-0.4671343E+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 = 903.82285682
-Hartree energ DENC = -2698.19095421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90011226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02587886
eigenvalues EBANDS = -738.45519668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17248496 eV
energy without entropy = -100.19836382 energy(sigma->0) = -100.18111125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9248961E-01 (-0.9244705E-01)
number of electron 50.0000000 magnetization
augmentation part 2.6729089 magnetization
Broyden mixing:
rms(total) = 0.22209E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2698.19095421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90011226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02537630
eigenvalues EBANDS = -738.54718374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26497457 eV
energy without entropy = -100.29035087 energy(sigma->0) = -100.27343334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8605528E+01 (-0.3090155E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1119107 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11685E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2801.16365942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64274307
PAW double counting = 3102.86936445 -3041.28241188
entropy T*S EENTRO = 0.02048865
eigenvalues EBANDS = -632.20397917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65944628 eV
energy without entropy = -91.67993493 energy(sigma->0) = -91.66627583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8198815E+00 (-0.1828297E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0237737 magnetization
Broyden mixing:
rms(total) = 0.48312E+00 rms(broyden)= 0.48305E+00
rms(prec ) = 0.59055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
1.1413 1.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2827.51205326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73301183
PAW double counting = 4728.79958531 -4667.32861589
entropy T*S EENTRO = 0.01890712
eigenvalues EBANDS = -607.00840791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83956479 eV
energy without entropy = -90.85847191 energy(sigma->0) = -90.84586717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3854496E+00 (-0.5561428E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0469088 magnetization
Broyden mixing:
rms(total) = 0.16914E+00 rms(broyden)= 0.16913E+00
rms(prec ) = 0.23142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2032 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2842.55370272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96358141
PAW double counting = 5433.70062099 -5372.23188316
entropy T*S EENTRO = 0.01780444
eigenvalues EBANDS = -592.80854417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45411519 eV
energy without entropy = -90.47191964 energy(sigma->0) = -90.46005001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9006913E-01 (-0.1391415E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0503581 magnetization
Broyden mixing:
rms(total) = 0.43296E-01 rms(broyden)= 0.43273E-01
rms(prec ) = 0.87091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
2.3683 1.1079 1.1079 1.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2858.85080893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00397939
PAW double counting = 5741.80020006 -5680.38812704
entropy T*S EENTRO = 0.01749746
eigenvalues EBANDS = -577.40479501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36404606 eV
energy without entropy = -90.38154352 energy(sigma->0) = -90.36987855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6402592E-02 (-0.4718268E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0394702 magnetization
Broyden mixing:
rms(total) = 0.32156E-01 rms(broyden)= 0.32142E-01
rms(prec ) = 0.55096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.2839 2.2839 0.9123 1.1185 1.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2867.76932211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37435545
PAW double counting = 5775.57470998 -5714.17672398
entropy T*S EENTRO = 0.01691955
eigenvalues EBANDS = -568.83559036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35764347 eV
energy without entropy = -90.37456301 energy(sigma->0) = -90.36328332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3696748E-02 (-0.7296724E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0416878 magnetization
Broyden mixing:
rms(total) = 0.14601E-01 rms(broyden)= 0.14599E-01
rms(prec ) = 0.33353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
2.7009 1.9323 1.0411 1.1684 1.2339 1.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2868.95321152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33020881
PAW double counting = 5723.10211981 -5661.67112526
entropy T*S EENTRO = 0.01682427
eigenvalues EBANDS = -567.64416434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36134022 eV
energy without entropy = -90.37816449 energy(sigma->0) = -90.36694831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3339355E-02 (-0.7006269E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0457788 magnetization
Broyden mixing:
rms(total) = 0.12873E-01 rms(broyden)= 0.12863E-01
rms(prec ) = 0.23340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
2.6966 2.5903 0.9529 1.1397 1.1397 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2871.45413578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40300589
PAW double counting = 5721.68086706 -5660.23677243
entropy T*S EENTRO = 0.01688220
eigenvalues EBANDS = -565.23253452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36467957 eV
energy without entropy = -90.38156177 energy(sigma->0) = -90.37030697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2794765E-02 (-0.1413857E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0449827 magnetization
Broyden mixing:
rms(total) = 0.79736E-02 rms(broyden)= 0.79726E-02
rms(prec ) = 0.15167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6724
3.4356 2.5163 2.1375 0.9330 1.0915 1.0915 1.0870 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2872.25591947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38224112
PAW double counting = 5700.89449955 -5639.44614644
entropy T*S EENTRO = 0.01669755
eigenvalues EBANDS = -564.41685465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36747434 eV
energy without entropy = -90.38417189 energy(sigma->0) = -90.37304019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3067343E-02 (-0.1346412E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0435636 magnetization
Broyden mixing:
rms(total) = 0.56106E-02 rms(broyden)= 0.56076E-02
rms(prec ) = 0.91079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
4.3714 2.4343 2.4343 1.0084 1.0084 1.1408 1.1408 1.0493 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2873.78167415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42170504
PAW double counting = 5713.52107273 -5652.07360514
entropy T*S EENTRO = 0.01655658
eigenvalues EBANDS = -562.93260476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37054168 eV
energy without entropy = -90.38709826 energy(sigma->0) = -90.37606054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2339264E-02 (-0.4057594E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0425829 magnetization
Broyden mixing:
rms(total) = 0.42081E-02 rms(broyden)= 0.42068E-02
rms(prec ) = 0.62924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7748
5.1863 2.6754 2.2858 1.4378 1.0705 1.0705 1.0857 1.0857 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2874.30086246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43472788
PAW double counting = 5718.25921569 -5656.81485523
entropy T*S EENTRO = 0.01656932
eigenvalues EBANDS = -562.42568415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37288094 eV
energy without entropy = -90.38945027 energy(sigma->0) = -90.37840405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1331207E-02 (-0.5733484E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0442672 magnetization
Broyden mixing:
rms(total) = 0.30617E-02 rms(broyden)= 0.30582E-02
rms(prec ) = 0.44003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8751
5.8400 2.9469 2.6517 1.7999 1.0374 1.0374 1.1537 1.1537 1.1955 0.9297
0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2874.21048259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41940508
PAW double counting = 5712.20425615 -5650.75585655
entropy T*S EENTRO = 0.01659426
eigenvalues EBANDS = -562.50613652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37421215 eV
energy without entropy = -90.39080641 energy(sigma->0) = -90.37974357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.9065760E-03 (-0.1672393E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0443048 magnetization
Broyden mixing:
rms(total) = 0.18451E-02 rms(broyden)= 0.18445E-02
rms(prec ) = 0.23955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8395
6.3591 3.0198 2.5060 2.0404 1.0223 1.0223 1.1321 1.1321 1.0707 0.9529
0.9529 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2874.29005937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41965518
PAW double counting = 5714.56690960 -5653.11891450
entropy T*S EENTRO = 0.01654770
eigenvalues EBANDS = -562.42726536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37511873 eV
energy without entropy = -90.39166642 energy(sigma->0) = -90.38063463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1321257E-03 (-0.3237627E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0441597 magnetization
Broyden mixing:
rms(total) = 0.10870E-02 rms(broyden)= 0.10866E-02
rms(prec ) = 0.14908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9158
6.6847 3.3431 2.4800 2.4800 1.5834 1.0288 1.0288 1.1633 1.1633 1.0817
1.0817 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2874.26411680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41807916
PAW double counting = 5714.38735708 -5652.93932676
entropy T*S EENTRO = 0.01654869
eigenvalues EBANDS = -562.45180023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37525085 eV
energy without entropy = -90.39179954 energy(sigma->0) = -90.38076708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2386297E-03 (-0.4493379E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0438328 magnetization
Broyden mixing:
rms(total) = 0.45478E-03 rms(broyden)= 0.45395E-03
rms(prec ) = 0.64447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
7.3120 3.9976 2.6184 2.3185 1.6277 1.0064 1.0064 1.1008 1.1008 1.0751
1.0751 0.9434 0.8654 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2874.26095520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41811130
PAW double counting = 5715.71304259 -5654.26515500
entropy T*S EENTRO = 0.01653756
eigenvalues EBANDS = -562.45507875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37548948 eV
energy without entropy = -90.39202704 energy(sigma->0) = -90.38100200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3102418E-04 (-0.2747437E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0438023 magnetization
Broyden mixing:
rms(total) = 0.44924E-03 rms(broyden)= 0.44916E-03
rms(prec ) = 0.59132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
7.4566 4.0659 2.6592 2.0689 2.0689 1.1193 1.1193 1.1037 1.1037 1.1637
1.1637 0.9715 0.9715 0.9540 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2874.25848326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41806031
PAW double counting = 5715.72963994 -5654.28188787
entropy T*S EENTRO = 0.01653800
eigenvalues EBANDS = -562.45739564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37552051 eV
energy without entropy = -90.39205851 energy(sigma->0) = -90.38103317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4502965E-04 (-0.6958025E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0437857 magnetization
Broyden mixing:
rms(total) = 0.38318E-03 rms(broyden)= 0.38299E-03
rms(prec ) = 0.49095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9794
7.7492 4.6113 2.6957 2.6957 2.0242 1.6225 1.0549 1.0549 1.1198 1.1198
1.1269 1.1269 0.8934 0.8934 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2874.25950490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41846308
PAW double counting = 5715.35720027 -5653.90964256
entropy T*S EENTRO = 0.01654175
eigenvalues EBANDS = -562.45663119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37556554 eV
energy without entropy = -90.39210729 energy(sigma->0) = -90.38107945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2016374E-04 (-0.3703987E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0438397 magnetization
Broyden mixing:
rms(total) = 0.26018E-03 rms(broyden)= 0.26012E-03
rms(prec ) = 0.32707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.8010 4.6810 2.7773 2.7773 2.2217 1.7638 1.0560 1.0560 1.0654 1.0654
1.0961 1.0961 0.9890 0.9890 0.8877 0.8877 0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2874.24035668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41745919
PAW double counting = 5714.78162136 -5653.33389261
entropy T*S EENTRO = 0.01654258
eigenvalues EBANDS = -562.47496755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37558570 eV
energy without entropy = -90.39212828 energy(sigma->0) = -90.38109989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3030234E-05 (-0.2467905E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0438397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.82285682
-Hartree energ DENC = -2874.23845554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41733531
PAW double counting = 5714.69034184 -5653.24255911
entropy T*S EENTRO = 0.01654166
eigenvalues EBANDS = -562.47680090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37558873 eV
energy without entropy = -90.39213039 energy(sigma->0) = -90.38110262
--------------------------------------------------------------------------------------------------------
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 -79.6372 2 -79.6484 3 -79.7014 4 -79.6455 5 -93.1242
6 -93.0596 7 -93.0420 8 -92.7169 9 -39.6667 10 -39.6492
11 -39.6111 12 -39.6001 13 -39.6185 14 -39.6846 15 -39.5806
16 -39.6340 17 -39.7374 18 -44.0499
E-fermi : -5.7512 XC(G=0): -2.6487 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2310 2.00000
2 -24.0009 2.00000
3 -23.6590 2.00000
4 -23.3288 2.00000
5 -14.0533 2.00000
6 -13.4264 2.00000
7 -12.5814 2.00000
8 -11.5502 2.00000
9 -10.5050 2.00000
10 -9.8477 2.00000
11 -9.4418 2.00000
12 -9.3453 2.00000
13 -8.9470 2.00000
14 -8.5904 2.00000
15 -8.5014 2.00000
16 -8.1845 2.00000
17 -7.8356 2.00000
18 -7.5939 2.00000
19 -7.0931 2.00000
20 -6.8903 2.00000
21 -6.8006 2.00000
22 -6.4479 2.00001
23 -6.3063 2.00062
24 -6.1528 2.01557
25 -5.9130 1.98477
26 -0.0050 0.00000
27 0.0821 0.00000
28 0.5824 0.00000
29 0.6371 0.00000
30 0.7004 0.00000
31 1.1708 0.00000
32 1.3727 0.00000
33 1.5404 0.00000
34 1.5868 0.00000
35 1.7786 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2315 2.00000
2 -24.0014 2.00000
3 -23.6594 2.00000
4 -23.3293 2.00000
5 -14.0535 2.00000
6 -13.4266 2.00000
7 -12.5819 2.00000
8 -11.5507 2.00000
9 -10.5044 2.00000
10 -9.8480 2.00000
11 -9.4436 2.00000
12 -9.3462 2.00000
13 -8.9469 2.00000
14 -8.5909 2.00000
15 -8.5010 2.00000
16 -8.1846 2.00000
17 -7.8366 2.00000
18 -7.5943 2.00000
19 -7.0957 2.00000
20 -6.8916 2.00000
21 -6.8018 2.00000
22 -6.4492 2.00001
23 -6.3079 2.00059
24 -6.1482 2.01678
25 -5.9174 1.99516
26 0.0630 0.00000
27 0.1626 0.00000
28 0.5288 0.00000
29 0.6938 0.00000
30 0.7344 0.00000
31 0.9453 0.00000
32 1.3113 0.00000
33 1.4556 0.00000
34 1.6549 0.00000
35 1.7506 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2315 2.00000
2 -24.0014 2.00000
3 -23.6594 2.00000
4 -23.3293 2.00000
5 -14.0529 2.00000
6 -13.4264 2.00000
7 -12.5838 2.00000
8 -11.5510 2.00000
9 -10.5016 2.00000
10 -9.8474 2.00000
11 -9.4416 2.00000
12 -9.3503 2.00000
13 -8.9465 2.00000
14 -8.5904 2.00000
15 -8.5053 2.00000
16 -8.1861 2.00000
17 -7.8380 2.00000
18 -7.5931 2.00000
19 -7.0935 2.00000
20 -6.8896 2.00000
21 -6.7975 2.00000
22 -6.4540 2.00001
23 -6.3053 2.00064
24 -6.1528 2.01557
25 -5.9075 1.97038
26 -0.0115 0.00000
27 0.1199 0.00000
28 0.5024 0.00000
29 0.6447 0.00000
30 0.9780 0.00000
31 1.0022 0.00000
32 1.0986 0.00000
33 1.5406 0.00000
34 1.6037 0.00000
35 1.6580 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2316 2.00000
2 -24.0014 2.00000
3 -23.6593 2.00000
4 -23.3292 2.00000
5 -14.0536 2.00000
6 -13.4265 2.00000
7 -12.5819 2.00000
8 -11.5509 2.00000
9 -10.5048 2.00000
10 -9.8485 2.00000
11 -9.4433 2.00000
12 -9.3452 2.00000
13 -8.9470 2.00000
14 -8.5903 2.00000
15 -8.5018 2.00000
16 -8.1850 2.00000
17 -7.8367 2.00000
18 -7.5948 2.00000
19 -7.0954 2.00000
20 -6.8882 2.00000
21 -6.8017 2.00000
22 -6.4494 2.00001
23 -6.3073 2.00060
24 -6.1534 2.01543
25 -5.9143 1.98800
26 0.0700 0.00000
27 0.1523 0.00000
28 0.4948 0.00000
29 0.6858 0.00000
30 0.7145 0.00000
31 1.0575 0.00000
32 1.2448 0.00000
33 1.4671 0.00000
34 1.6434 0.00000
35 1.6893 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2314 2.00000
2 -24.0014 2.00000
3 -23.6594 2.00000
4 -23.3292 2.00000
5 -14.0529 2.00000
6 -13.4264 2.00000
7 -12.5839 2.00000
8 -11.5508 2.00000
9 -10.5007 2.00000
10 -9.8473 2.00000
11 -9.4429 2.00000
12 -9.3508 2.00000
13 -8.9458 2.00000
14 -8.5903 2.00000
15 -8.5045 2.00000
16 -8.1856 2.00000
17 -7.8385 2.00000
18 -7.5928 2.00000
19 -7.0950 2.00000
20 -6.8904 2.00000
21 -6.7977 2.00000
22 -6.4545 2.00001
23 -6.3063 2.00062
24 -6.1472 2.01704
25 -5.9113 1.98053
26 0.0299 0.00000
27 0.1856 0.00000
28 0.5807 0.00000
29 0.6574 0.00000
30 0.8279 0.00000
31 1.0680 0.00000
32 1.1838 0.00000
33 1.3291 0.00000
34 1.5119 0.00000
35 1.6279 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2314 2.00000
2 -24.0014 2.00000
3 -23.6593 2.00000
4 -23.3294 2.00000
5 -14.0529 2.00000
6 -13.4262 2.00000
7 -12.5840 2.00000
8 -11.5512 2.00000
9 -10.5011 2.00000
10 -9.8478 2.00000
11 -9.4426 2.00000
12 -9.3498 2.00000
13 -8.9459 2.00000
14 -8.5897 2.00000
15 -8.5053 2.00000
16 -8.1860 2.00000
17 -7.8385 2.00000
18 -7.5932 2.00000
19 -7.0947 2.00000
20 -6.8871 2.00000
21 -6.7975 2.00000
22 -6.4550 2.00001
23 -6.3058 2.00063
24 -6.1526 2.01561
25 -5.9077 1.97085
26 0.0523 0.00000
27 0.1696 0.00000
28 0.4858 0.00000
29 0.6917 0.00000
30 0.8269 0.00000
31 1.0274 0.00000
32 1.1891 0.00000
33 1.4238 0.00000
34 1.5235 0.00000
35 1.6804 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2315 2.00000
2 -24.0013 2.00000
3 -23.6592 2.00000
4 -23.3293 2.00000
5 -14.0535 2.00000
6 -13.4265 2.00000
7 -12.5820 2.00000
8 -11.5509 2.00000
9 -10.5039 2.00000
10 -9.8483 2.00000
11 -9.4444 2.00000
12 -9.3457 2.00000
13 -8.9464 2.00000
14 -8.5902 2.00000
15 -8.5008 2.00000
16 -8.1846 2.00000
17 -7.8373 2.00000
18 -7.5946 2.00000
19 -7.0973 2.00000
20 -6.8890 2.00000
21 -6.8018 2.00000
22 -6.4500 2.00001
23 -6.3083 2.00059
24 -6.1479 2.01685
25 -5.9177 1.99595
26 0.0854 0.00000
27 0.2426 0.00000
28 0.5865 0.00000
29 0.6372 0.00000
30 0.8378 0.00000
31 0.9693 0.00000
32 1.2191 0.00000
33 1.3324 0.00000
34 1.4799 0.00000
35 1.6670 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2312 2.00000
2 -24.0009 2.00000
3 -23.6589 2.00000
4 -23.3289 2.00000
5 -14.0527 2.00000
6 -13.4261 2.00000
7 -12.5837 2.00000
8 -11.5506 2.00000
9 -10.5000 2.00000
10 -9.8474 2.00000
11 -9.4435 2.00000
12 -9.3500 2.00000
13 -8.9450 2.00000
14 -8.5892 2.00000
15 -8.5040 2.00000
16 -8.1852 2.00000
17 -7.8386 2.00000
18 -7.5923 2.00000
19 -7.0961 2.00000
20 -6.8875 2.00000
21 -6.7970 2.00000
22 -6.4551 2.00001
23 -6.3062 2.00062
24 -6.1466 2.01721
25 -5.9109 1.97931
26 0.0811 0.00000
27 0.2274 0.00000
28 0.5732 0.00000
29 0.6076 0.00000
30 0.9283 0.00000
31 1.1242 0.00000
32 1.1807 0.00000
33 1.3343 0.00000
34 1.4876 0.00000
35 1.6359 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
13.670 -16.749 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.749 20.552 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.242 0.013 -0.038 12.651 -0.018 0.051
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.651 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.051 -0.083 12.769
0.059 -0.075 12.651 -0.018 0.051 -15.545 0.024 -0.068
0.025 -0.032 -0.018 12.651 -0.083 0.024 -15.545 0.111
-0.008 0.010 0.051 -0.083 12.769 -0.068 0.111 -15.703
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.164 0.069 -0.021 0.066 0.028 -0.008
0.572 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.164 0.152 2.276 -0.026 0.075 0.285 -0.018 0.052
0.069 0.065 -0.026 2.290 -0.122 -0.018 0.288 -0.085
-0.021 -0.020 0.075 -0.122 2.451 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.008 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -31.48166 1061.61323 -126.31083 -47.57863 -55.54690 -589.44979
Hartree 728.53451 1455.76046 689.96497 -57.69775 -37.19786 -434.30325
E(xc) -204.30823 -203.38138 -204.44458 0.11458 -0.00725 -0.26034
Local -1281.87507 -3062.33285 -1159.52086 115.02965 93.27184 1015.39253
n-local 16.98934 16.43950 15.73060 0.34894 -0.40812 -0.24363
augment 7.51962 6.04034 8.25062 -0.69526 0.00665 0.24231
Kinetic 754.13538 715.10961 766.05769 -9.26409 -0.03522 8.28080
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9530580 -3.2180365 -2.7393332 0.2574454 0.0831399 -0.3413745
in kB -4.7313225 -5.1558652 -4.3888976 0.4124732 0.1332048 -0.5469425
external PRESSURE = -4.7586951 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.188E+03 0.601E+02 0.404E+02 -.207E+03 -.683E+02 -.249E+01 0.192E+02 0.821E+01 -.762E-04 -.872E-04 0.314E-03
-.470E+02 -.420E+02 0.135E+03 0.379E+02 0.377E+02 -.147E+03 0.907E+01 0.428E+01 0.124E+02 0.617E-03 0.425E-03 0.370E-03
0.177E+02 0.526E+02 -.142E+03 -.433E+01 -.543E+02 0.152E+03 -.134E+02 0.183E+01 -.983E+01 -.620E-03 -.238E-03 -.106E-03
0.104E+03 -.141E+03 0.425E+02 -.127E+03 0.133E+03 -.709E+02 0.231E+02 0.760E+01 0.284E+02 -.460E-03 0.312E-03 0.628E-04
0.115E+03 0.136E+03 -.643E+01 -.118E+03 -.138E+03 0.606E+01 0.254E+01 0.215E+01 0.340E+00 -.617E-03 -.715E-03 -.135E-04
-.164E+03 0.614E+02 0.259E+02 0.168E+03 -.623E+02 -.255E+02 -.370E+01 0.868E+00 -.343E+00 0.909E-03 -.762E-03 0.318E-03
0.858E+02 -.376E+02 -.147E+03 -.874E+02 0.395E+02 0.150E+03 0.154E+01 -.177E+01 -.303E+01 -.403E-03 0.978E-03 -.425E-04
-.323E+02 -.144E+03 0.476E+02 0.320E+02 0.148E+03 -.478E+02 0.220E+00 -.366E+01 0.123E+00 -.514E-04 0.131E-02 0.820E-04
0.105E+02 0.425E+02 -.264E+02 -.106E+02 -.450E+02 0.282E+02 0.849E-01 0.260E+01 -.180E+01 -.602E-04 -.540E-04 -.151E-04
0.445E+02 0.142E+02 0.277E+02 -.470E+02 -.141E+02 -.296E+02 0.244E+01 -.111E+00 0.200E+01 -.124E-04 -.532E-04 0.729E-04
-.332E+02 0.258E+02 0.348E+02 0.347E+02 -.274E+02 -.373E+02 -.152E+01 0.154E+01 0.238E+01 0.560E-04 -.642E-04 0.130E-04
-.434E+02 0.164E+01 -.302E+02 0.453E+02 -.113E+01 0.327E+02 -.190E+01 -.459E+00 -.247E+01 0.623E-04 -.356E-04 0.137E-04
0.484E+02 0.840E+00 -.201E+02 -.515E+02 -.128E+01 0.206E+02 0.312E+01 0.407E+00 -.468E+00 -.241E-05 0.337E-04 0.119E-04
-.116E+02 -.160E+02 -.467E+02 0.132E+02 0.168E+02 0.493E+02 -.155E+01 -.885E+00 -.260E+01 -.384E-04 0.630E-04 0.208E-04
0.276E+02 -.262E+02 0.236E+02 -.305E+02 0.271E+02 -.241E+02 0.298E+01 -.904E+00 0.472E+00 0.654E-04 0.710E-04 0.365E-04
-.249E+02 -.248E+02 0.307E+02 0.268E+02 0.260E+02 -.329E+02 -.182E+01 -.118E+01 0.223E+01 -.336E-04 0.660E-04 0.322E-04
-.245E+02 -.287E+02 -.245E+02 0.255E+02 0.297E+02 0.272E+02 -.960E+00 -.103E+01 -.268E+01 -.384E-04 0.553E-04 -.474E-04
-.467E+02 -.867E+02 -.167E+02 0.521E+02 0.933E+02 0.178E+02 -.521E+01 -.656E+01 -.101E+01 -.299E-03 -.273E-03 -.463E-04
-----------------------------------------------------------------------------------------------
-.125E+02 -.239E+02 -.323E+02 -.497E-13 -.284E-13 0.995E-13 0.125E+02 0.239E+02 0.323E+02 -.100E-02 0.103E-02 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67770 2.37728 4.78510 0.005209 0.007520 -0.004184
5.40256 4.75731 3.74516 0.008496 0.012108 -0.020294
3.31114 3.74399 6.65234 -0.078218 0.069370 0.042884
2.79072 6.33875 5.99661 -0.214879 -0.197786 0.044763
3.29337 2.43122 5.66754 0.021372 -0.051526 -0.026805
5.94010 3.32095 4.31982 -0.001694 0.014697 -0.018533
2.64575 5.16266 7.15467 0.015511 0.093792 -0.056519
5.32155 6.40140 3.77785 -0.090301 0.045059 -0.050705
3.25089 1.20550 6.51221 -0.006113 0.024722 -0.013693
2.13477 2.48831 4.73072 -0.001629 0.023870 0.042616
6.64124 2.60886 3.22410 0.003565 -0.036353 -0.029487
6.83710 3.54602 5.48757 0.011522 0.043315 0.024269
1.18778 4.95975 7.37556 0.045878 -0.034424 0.008466
3.37613 5.58566 8.38121 -0.027761 -0.037324 0.043191
3.91637 6.84386 3.54085 0.091231 -0.038351 -0.041607
6.19830 6.96479 2.71260 0.061229 -0.012180 -0.001632
5.77765 6.91173 5.10971 0.009429 0.013499 -0.000346
3.39777 7.07713 6.13695 0.147155 0.059991 0.057617
-----------------------------------------------------------------------------------
total drift: 0.009114 -0.003964 -0.013075
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3755887309 eV
energy without entropy= -90.3921303925 energy(sigma->0) = -90.38110262
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.215
2 1.232 2.979 0.005 4.216
3 1.235 2.976 0.005 4.216
4 1.244 2.951 0.010 4.204
5 0.671 0.957 0.307 1.935
6 0.671 0.959 0.309 1.939
7 0.673 0.959 0.298 1.930
8 0.686 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 161.102
User time (sec): 160.118
System time (sec): 0.984
Elapsed time (sec): 161.306
Maximum memory used (kb): 890332.
Average memory used (kb): N/A
Minor page faults: 171052
Major page faults: 0
Voluntary context switches: 3794