iterations/neb0_image05_iter279_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 09:31:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.273 0.493- 5 1.63 6 1.64
2 0.607 0.505 0.528- 6 1.65 8 1.65
3 0.249 0.364 0.623- 5 1.64 7 1.64
4 0.172 0.606 0.520- 18 0.97 7 1.65
5 0.325 0.235 0.557- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.615 0.350 0.475- 12 1.48 11 1.50 1 1.64 2 1.65
7 0.233 0.526 0.651- 13 1.48 14 1.50 3 1.64 4 1.65
8 0.580 0.655 0.464- 17 1.48 15 1.49 16 1.50 2 1.65
9 0.343 0.139 0.669- 5 1.48
10 0.243 0.178 0.447- 5 1.49
11 0.646 0.350 0.329- 6 1.50
12 0.714 0.277 0.558- 6 1.48
13 0.129 0.549 0.753- 7 1.48
14 0.365 0.574 0.703- 7 1.50
15 0.542 0.749 0.575- 8 1.49
16 0.470 0.648 0.364- 8 1.50
17 0.701 0.702 0.394- 8 1.48
18 0.205 0.593 0.430- 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)
0.470330940 0.273061710 0.492853380
0.607083460 0.505356260 0.527916290
0.249010710 0.364354270 0.622586870
0.171839830 0.606077430 0.520358900
0.325394990 0.235331270 0.557167660
0.614520870 0.349555170 0.475174810
0.233295770 0.525562050 0.650736180
0.580162700 0.655160930 0.464436890
0.342708350 0.139399440 0.668680480
0.243335850 0.178091990 0.447155060
0.645831260 0.349620130 0.328639020
0.714259530 0.277343500 0.557959890
0.129116810 0.548652490 0.752805590
0.365401330 0.573802880 0.702610220
0.542387970 0.748591870 0.574739230
0.469559680 0.647645530 0.363637820
0.701125110 0.702260360 0.393582380
0.204720910 0.592650880 0.430017560
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)
0.47033094 0.27306171 0.49285338
0.60708346 0.50535626 0.52791629
0.24901071 0.36435427 0.62258687
0.17183983 0.60607743 0.52035890
0.32539499 0.23533127 0.55716766
0.61452087 0.34955517 0.47517481
0.23329577 0.52556205 0.65073618
0.58016270 0.65516093 0.46443689
0.34270835 0.13939944 0.66868048
0.24333585 0.17809199 0.44715506
0.64583126 0.34962013 0.32863902
0.71425953 0.27734350 0.55795989
0.12911681 0.54865249 0.75280559
0.36540133 0.57380288 0.70261022
0.54238797 0.74859187 0.57473923
0.46955968 0.64764553 0.36363782
0.70112511 0.70226036 0.39358238
0.20472091 0.59265088 0.43001756
position of ions in cartesian coordinates (Angst):
4.70330940 2.73061710 4.92853380
6.07083460 5.05356260 5.27916290
2.49010710 3.64354270 6.22586870
1.71839830 6.06077430 5.20358900
3.25394990 2.35331270 5.57167660
6.14520870 3.49555170 4.75174810
2.33295770 5.25562050 6.50736180
5.80162700 6.55160930 4.64436890
3.42708350 1.39399440 6.68680480
2.43335850 1.78091990 4.47155060
6.45831260 3.49620130 3.28639020
7.14259530 2.77343500 5.57959890
1.29116810 5.48652490 7.52805590
3.65401330 5.73802880 7.02610220
5.42387970 7.48591870 5.74739230
4.69559680 6.47645530 3.63637820
7.01125110 7.02260360 3.93582380
2.04720910 5.92650880 4.30017560
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4066 (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) : 0.3681265E+03 (-0.1431233E+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 = 895.11474308
-Hartree energ DENC = -2689.03689227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90677380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01383366
eigenvalues EBANDS = -270.56915237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.12645656 eV
energy without entropy = 368.14029022 energy(sigma->0) = 368.13106778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639330E+03 (-0.3508274E+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 = 895.11474308
-Hartree energ DENC = -2689.03689227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90677380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01000680
eigenvalues EBANDS = -634.52598075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.19346865 eV
energy without entropy = 4.18346185 energy(sigma->0) = 4.19013305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9944100E+02 (-0.9909219E+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 = 895.11474308
-Hartree energ DENC = -2689.03689227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90677380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02284312
eigenvalues EBANDS = -733.97981398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.24752826 eV
energy without entropy = -95.27037138 energy(sigma->0) = -95.25514263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4916104E+01 (-0.4903605E+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 = 895.11474308
-Hartree energ DENC = -2689.03689227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90677380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02586556
eigenvalues EBANDS = -738.89894016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16363200 eV
energy without entropy = -100.18949756 energy(sigma->0) = -100.17225385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9881828E-01 (-0.9877340E-01)
number of electron 49.9999964 magnetization
augmentation part 2.6736247 magnetization
Broyden mixing:
rms(total) = 0.22261E+01 rms(broyden)= 0.22250E+01
rms(prec ) = 0.27371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2689.03689227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90677380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02560935
eigenvalues EBANDS = -738.99750222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26245028 eV
energy without entropy = -100.28805962 energy(sigma->0) = -100.27098673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8664798E+01 (-0.3102624E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1088901 magnetization
Broyden mixing:
rms(total) = 0.11754E+01 rms(broyden)= 0.11750E+01
rms(prec ) = 0.13088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2791.85372731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67739677
PAW double counting = 3110.78031193 -3049.19858544
entropy T*S EENTRO = 0.02591794
eigenvalues EBANDS = -632.77886041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59765224 eV
energy without entropy = -91.62357018 energy(sigma->0) = -91.60629155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8291861E+00 (-0.1749512E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0242698 magnetization
Broyden mixing:
rms(total) = 0.48368E+00 rms(broyden)= 0.48361E+00
rms(prec ) = 0.59042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1264 1.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2817.65192012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75220710
PAW double counting = 4743.32156244 -4681.84869170
entropy T*S EENTRO = 0.02530627
eigenvalues EBANDS = -608.11682446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76846618 eV
energy without entropy = -90.79377246 energy(sigma->0) = -90.77690161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3798314E+00 (-0.5467979E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0454159 magnetization
Broyden mixing:
rms(total) = 0.17051E+00 rms(broyden)= 0.17048E+00
rms(prec ) = 0.23188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
2.1830 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2832.89096849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00277986
PAW double counting = 5468.31904411 -5406.85327024
entropy T*S EENTRO = 0.02352389
eigenvalues EBANDS = -593.73963822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38863482 eV
energy without entropy = -90.41215871 energy(sigma->0) = -90.39647612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8562388E-01 (-0.1241341E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0494000 magnetization
Broyden mixing:
rms(total) = 0.47789E-01 rms(broyden)= 0.47747E-01
rms(prec ) = 0.94353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
2.2816 1.1391 1.1391 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2848.35379601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99569417
PAW double counting = 5770.26416324 -5708.85330049
entropy T*S EENTRO = 0.02559600
eigenvalues EBANDS = -579.13126212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30301094 eV
energy without entropy = -90.32860694 energy(sigma->0) = -90.31154294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8397256E-02 (-0.2301757E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0435443 magnetization
Broyden mixing:
rms(total) = 0.30768E-01 rms(broyden)= 0.30747E-01
rms(prec ) = 0.64715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
2.2967 1.7644 1.0651 1.0651 0.7338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2853.46802812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22456200
PAW double counting = 5799.40974163 -5738.00997257
entropy T*S EENTRO = 0.02379535
eigenvalues EBANDS = -574.22460624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29461369 eV
energy without entropy = -90.31840903 energy(sigma->0) = -90.30254547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6469615E-03 (-0.9505326E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0404304 magnetization
Broyden mixing:
rms(total) = 0.18990E-01 rms(broyden)= 0.18986E-01
rms(prec ) = 0.42649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
2.3668 2.3668 1.0921 1.0921 0.8230 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2857.88581291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35745458
PAW double counting = 5786.63980840 -5725.22691336
entropy T*S EENTRO = 0.02380738
eigenvalues EBANDS = -569.95349902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29526065 eV
energy without entropy = -90.31906803 energy(sigma->0) = -90.30319644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2968694E-02 (-0.2920644E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0433705 magnetization
Broyden mixing:
rms(total) = 0.10147E-01 rms(broyden)= 0.10137E-01
rms(prec ) = 0.26560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
2.5454 2.5454 1.1529 1.1529 1.0121 0.8160 0.8160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2860.20907430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38970190
PAW double counting = 5758.29547709 -5696.86257641
entropy T*S EENTRO = 0.02414323
eigenvalues EBANDS = -567.68579512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29822934 eV
energy without entropy = -90.32237257 energy(sigma->0) = -90.30627708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3402811E-02 (-0.1410730E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0441618 magnetization
Broyden mixing:
rms(total) = 0.92581E-02 rms(broyden)= 0.92549E-02
rms(prec ) = 0.18576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
3.1423 2.4485 1.6261 1.1317 1.1317 0.9992 0.8045 0.8045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2861.95161538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41728729
PAW double counting = 5749.81727798 -5688.37638387
entropy T*S EENTRO = 0.02389366
eigenvalues EBANDS = -565.98198611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30163215 eV
energy without entropy = -90.32552581 energy(sigma->0) = -90.30959670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) :-0.4094826E-02 (-0.1517378E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0422625 magnetization
Broyden mixing:
rms(total) = 0.45305E-02 rms(broyden)= 0.45238E-02
rms(prec ) = 0.99952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
4.2978 2.6164 2.0681 1.0943 1.0943 1.0183 1.0183 0.7784 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2863.71058383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45558472
PAW double counting = 5755.76435999 -5694.32462412
entropy T*S EENTRO = 0.02406712
eigenvalues EBANDS = -564.26442513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30572698 eV
energy without entropy = -90.32979410 energy(sigma->0) = -90.31374935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2564754E-02 (-0.3890526E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0423723 magnetization
Broyden mixing:
rms(total) = 0.34332E-02 rms(broyden)= 0.34302E-02
rms(prec ) = 0.62531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7199
5.0443 2.5272 2.5272 1.0964 1.0964 1.1860 1.1860 0.9945 0.7705 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2864.11220116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44590245
PAW double counting = 5751.83956417 -5690.39690359
entropy T*S EENTRO = 0.02392892
eigenvalues EBANDS = -563.85847680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30829173 eV
energy without entropy = -90.33222065 energy(sigma->0) = -90.31626804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2552933E-02 (-0.4407668E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0428581 magnetization
Broyden mixing:
rms(total) = 0.22318E-02 rms(broyden)= 0.22299E-02
rms(prec ) = 0.36900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
6.2663 2.8205 2.3324 1.9164 1.0595 1.0595 1.0835 1.0835 0.9344 0.7644
0.7644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2864.38402556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44798345
PAW double counting = 5754.60593652 -5693.16422528
entropy T*S EENTRO = 0.02400343
eigenvalues EBANDS = -563.59041151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31084466 eV
energy without entropy = -90.33484810 energy(sigma->0) = -90.31884581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8632910E-03 (-0.8046202E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0429234 magnetization
Broyden mixing:
rms(total) = 0.14290E-02 rms(broyden)= 0.14286E-02
rms(prec ) = 0.22444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9292
6.8923 3.2345 2.5772 2.2496 1.1135 1.1135 1.2055 1.2055 1.0896 0.9395
0.7650 0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2864.31106780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43892369
PAW double counting = 5751.66582156 -5690.22363267
entropy T*S EENTRO = 0.02395829
eigenvalues EBANDS = -563.65560531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31170796 eV
energy without entropy = -90.33566625 energy(sigma->0) = -90.31969405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.5665843E-03 (-0.1421867E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0428866 magnetization
Broyden mixing:
rms(total) = 0.11223E-02 rms(broyden)= 0.11211E-02
rms(prec ) = 0.15139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
7.1059 3.6168 2.5613 2.0139 1.6107 1.0893 1.0893 1.1276 1.1276 0.7648
0.7648 0.9203 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2864.30375925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43689368
PAW double counting = 5753.28770877 -5691.84509585
entropy T*S EENTRO = 0.02396966
eigenvalues EBANDS = -563.66188582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31227454 eV
energy without entropy = -90.33624420 energy(sigma->0) = -90.32026443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6904856E-04 (-0.1281440E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0428110 magnetization
Broyden mixing:
rms(total) = 0.60112E-03 rms(broyden)= 0.60098E-03
rms(prec ) = 0.84937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
7.4589 3.8657 2.5017 2.5017 1.6651 1.1660 1.1660 1.1570 1.1570 0.7655
0.7655 1.0047 1.0047 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2864.31809188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43825281
PAW double counting = 5753.79343157 -5692.35126362
entropy T*S EENTRO = 0.02396748
eigenvalues EBANDS = -563.64853422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31234359 eV
energy without entropy = -90.33631107 energy(sigma->0) = -90.32033275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 579
total energy-change (2. order) :-0.9738199E-04 (-0.3686215E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0427623 magnetization
Broyden mixing:
rms(total) = 0.64318E-03 rms(broyden)= 0.64241E-03
rms(prec ) = 0.83506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9184
7.5696 4.2800 2.5787 2.5787 1.6527 1.1221 1.1221 1.3216 1.1374 1.1374
0.7653 0.7653 0.9336 0.9062 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2864.30123319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43774145
PAW double counting = 5753.19014853 -5691.74796456
entropy T*S EENTRO = 0.02396586
eigenvalues EBANDS = -563.66499335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31244097 eV
energy without entropy = -90.33640683 energy(sigma->0) = -90.32042959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1570531E-04 (-0.4299534E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0427928 magnetization
Broyden mixing:
rms(total) = 0.21068E-03 rms(broyden)= 0.21050E-03
rms(prec ) = 0.29282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
7.8543 4.4853 2.6338 2.4270 2.3497 1.6881 1.1179 1.1179 1.0980 1.0980
0.7656 0.7656 1.0184 1.0184 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2864.29902286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43754477
PAW double counting = 5753.25179958 -5691.80954404
entropy T*S EENTRO = 0.02396504
eigenvalues EBANDS = -563.66709343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31245668 eV
energy without entropy = -90.33642172 energy(sigma->0) = -90.32044502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1188170E-04 (-0.7540224E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0427426 magnetization
Broyden mixing:
rms(total) = 0.31114E-03 rms(broyden)= 0.31084E-03
rms(prec ) = 0.39701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.9464 4.7370 2.7872 2.4998 2.2953 1.7221 1.0816 1.0816 1.1177 1.1177
1.0497 1.0497 0.9031 0.7656 0.7656 0.8444 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2864.30838411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43816429
PAW double counting = 5753.38390045 -5691.94179061
entropy T*S EENTRO = 0.02396673
eigenvalues EBANDS = -563.65821959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31246856 eV
energy without entropy = -90.33643529 energy(sigma->0) = -90.32045747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1037678E-05 (-0.9293469E-07)
number of electron 49.9999967 magnetization
augmentation part 2.0427426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.11474308
-Hartree energ DENC = -2864.30483756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43791975
PAW double counting = 5753.19878617 -5691.75660477
entropy T*S EENTRO = 0.02396680
eigenvalues EBANDS = -563.66159426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31246959 eV
energy without entropy = -90.33643640 energy(sigma->0) = -90.32045853
--------------------------------------------------------------------------------------------------------
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 -79.8166 2 -79.7391 3 -79.6362 4 -79.5506 5 -93.0989
6 -93.2285 7 -92.8752 8 -92.8085 9 -39.6173 10 -39.6722
11 -39.7311 12 -39.7891 13 -39.3824 14 -39.4285 15 -39.7936
16 -39.7901 17 -39.7859 18 -43.8975
E-fermi : -5.7712 XC(G=0): -2.6385 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2224 2.00000
2 -24.0030 2.00000
3 -23.6897 2.00000
4 -23.3769 2.00000
5 -14.1501 2.00000
6 -13.4206 2.00000
7 -12.6336 2.00000
8 -11.7386 2.00000
9 -10.5665 2.00000
10 -9.6407 2.00000
11 -9.5313 2.00000
12 -9.2615 2.00000
13 -8.8887 2.00000
14 -8.7751 2.00000
15 -8.4153 2.00000
16 -8.0853 2.00000
17 -7.8049 2.00000
18 -7.7341 2.00000
19 -7.3304 2.00000
20 -6.9495 2.00000
21 -6.8485 2.00000
22 -6.4894 2.00000
23 -6.3771 2.00016
24 -5.9618 2.03900
25 -5.9244 1.96155
26 -0.0564 0.00000
27 0.0739 0.00000
28 0.3628 0.00000
29 0.6334 0.00000
30 0.6945 0.00000
31 1.3107 0.00000
32 1.4111 0.00000
33 1.5408 0.00000
34 1.6028 0.00000
35 1.7270 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2229 2.00000
2 -24.0035 2.00000
3 -23.6901 2.00000
4 -23.3774 2.00000
5 -14.1503 2.00000
6 -13.4211 2.00000
7 -12.6340 2.00000
8 -11.7390 2.00000
9 -10.5670 2.00000
10 -9.6390 2.00000
11 -9.5312 2.00000
12 -9.2610 2.00000
13 -8.8946 2.00000
14 -8.7762 2.00000
15 -8.4130 2.00000
16 -8.0908 2.00000
17 -7.8027 2.00000
18 -7.7303 2.00000
19 -7.3317 2.00000
20 -6.9536 2.00000
21 -6.8487 2.00000
22 -6.4907 2.00000
23 -6.3780 2.00015
24 -5.9628 2.04039
25 -5.9252 1.96378
26 0.0339 0.00000
27 0.1611 0.00000
28 0.3598 0.00000
29 0.5756 0.00000
30 0.8694 0.00000
31 1.0085 0.00000
32 1.2941 0.00000
33 1.4599 0.00000
34 1.6334 0.00000
35 1.7477 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0034 2.00000
3 -23.6902 2.00000
4 -23.3774 2.00000
5 -14.1501 2.00000
6 -13.4211 2.00000
7 -12.6347 2.00000
8 -11.7386 2.00000
9 -10.5639 2.00000
10 -9.6466 2.00000
11 -9.5294 2.00000
12 -9.2613 2.00000
13 -8.8871 2.00000
14 -8.7763 2.00000
15 -8.4200 2.00000
16 -8.0895 2.00000
17 -7.8020 2.00000
18 -7.7357 2.00000
19 -7.3299 2.00000
20 -6.9473 2.00000
21 -6.8502 2.00000
22 -6.4885 2.00000
23 -6.3811 2.00014
24 -5.9608 2.03772
25 -5.9235 1.95896
26 -0.0447 0.00000
27 0.2063 0.00000
28 0.4997 0.00000
29 0.5648 0.00000
30 0.6820 0.00000
31 1.0106 0.00000
32 1.4094 0.00000
33 1.4890 0.00000
34 1.5558 0.00000
35 1.6554 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0035 2.00000
3 -23.6902 2.00000
4 -23.3774 2.00000
5 -14.1503 2.00000
6 -13.4210 2.00000
7 -12.6340 2.00000
8 -11.7391 2.00000
9 -10.5669 2.00000
10 -9.6409 2.00000
11 -9.5317 2.00000
12 -9.2619 2.00000
13 -8.8891 2.00000
14 -8.7756 2.00000
15 -8.4158 2.00000
16 -8.0858 2.00000
17 -7.8056 2.00000
18 -7.7346 2.00000
19 -7.3312 2.00000
20 -6.9503 2.00000
21 -6.8495 2.00000
22 -6.4902 2.00000
23 -6.3776 2.00016
24 -5.9624 2.03981
25 -5.9253 1.96418
26 -0.0462 0.00000
27 0.0747 0.00000
28 0.4679 0.00000
29 0.6758 0.00000
30 0.7489 0.00000
31 1.0229 0.00000
32 1.4008 0.00000
33 1.4326 0.00000
34 1.5960 0.00000
35 1.6446 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2228 2.00000
2 -24.0035 2.00000
3 -23.6902 2.00000
4 -23.3774 2.00000
5 -14.1500 2.00000
6 -13.4213 2.00000
7 -12.6345 2.00000
8 -11.7386 2.00000
9 -10.5639 2.00000
10 -9.6445 2.00000
11 -9.5289 2.00000
12 -9.2603 2.00000
13 -8.8925 2.00000
14 -8.7769 2.00000
15 -8.4173 2.00000
16 -8.0944 2.00000
17 -7.7993 2.00000
18 -7.7310 2.00000
19 -7.3306 2.00000
20 -6.9505 2.00000
21 -6.8500 2.00000
22 -6.4890 2.00000
23 -6.3812 2.00014
24 -5.9610 2.03794
25 -5.9235 1.95913
26 0.0493 0.00000
27 0.2188 0.00000
28 0.5610 0.00000
29 0.6341 0.00000
30 0.7219 0.00000
31 1.1100 0.00000
32 1.2776 0.00000
33 1.3138 0.00000
34 1.4160 0.00000
35 1.4985 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2228 2.00000
2 -24.0034 2.00000
3 -23.6901 2.00000
4 -23.3775 2.00000
5 -14.1501 2.00000
6 -13.4211 2.00000
7 -12.6347 2.00000
8 -11.7386 2.00000
9 -10.5638 2.00000
10 -9.6465 2.00000
11 -9.5295 2.00000
12 -9.2611 2.00000
13 -8.8870 2.00000
14 -8.7763 2.00000
15 -8.4201 2.00000
16 -8.0895 2.00000
17 -7.8017 2.00000
18 -7.7357 2.00000
19 -7.3298 2.00000
20 -6.9473 2.00000
21 -6.8507 2.00000
22 -6.4884 2.00000
23 -6.3810 2.00014
24 -5.9606 2.03745
25 -5.9235 1.95895
26 -0.0362 0.00000
27 0.1657 0.00000
28 0.5606 0.00000
29 0.7244 0.00000
30 0.7973 0.00000
31 1.0030 0.00000
32 1.1147 0.00000
33 1.3998 0.00000
34 1.4632 0.00000
35 1.5970 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2229 2.00000
2 -24.0035 2.00000
3 -23.6902 2.00000
4 -23.3773 2.00000
5 -14.1503 2.00000
6 -13.4211 2.00000
7 -12.6339 2.00000
8 -11.7389 2.00000
9 -10.5670 2.00000
10 -9.6389 2.00000
11 -9.5313 2.00000
12 -9.2609 2.00000
13 -8.8946 2.00000
14 -8.7762 2.00000
15 -8.4131 2.00000
16 -8.0909 2.00000
17 -7.8023 2.00000
18 -7.7303 2.00000
19 -7.3317 2.00000
20 -6.9536 2.00000
21 -6.8490 2.00000
22 -6.4908 2.00000
23 -6.3779 2.00015
24 -5.9625 2.03993
25 -5.9255 1.96471
26 0.0338 0.00000
27 0.1421 0.00000
28 0.4994 0.00000
29 0.5897 0.00000
30 0.9561 0.00000
31 1.0147 0.00000
32 1.1839 0.00000
33 1.2854 0.00000
34 1.5797 0.00000
35 1.6474 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2225 2.00000
2 -24.0030 2.00000
3 -23.6898 2.00000
4 -23.3770 2.00000
5 -14.1499 2.00000
6 -13.4210 2.00000
7 -12.6344 2.00000
8 -11.7381 2.00000
9 -10.5637 2.00000
10 -9.6442 2.00000
11 -9.5288 2.00000
12 -9.2599 2.00000
13 -8.8922 2.00000
14 -8.7764 2.00000
15 -8.4169 2.00000
16 -8.0941 2.00000
17 -7.7986 2.00000
18 -7.7304 2.00000
19 -7.3301 2.00000
20 -6.9499 2.00000
21 -6.8496 2.00000
22 -6.4886 2.00000
23 -6.3805 2.00014
24 -5.9602 2.03690
25 -5.9233 1.95835
26 0.0628 0.00000
27 0.1708 0.00000
28 0.6154 0.00000
29 0.7407 0.00000
30 0.8818 0.00000
31 1.0911 0.00000
32 1.2015 0.00000
33 1.2449 0.00000
34 1.2964 0.00000
35 1.5116 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
13.702 -16.791 -0.019 -0.024 0.002 0.024 0.030 -0.003
-16.791 20.605 0.024 0.030 -0.003 -0.030 -0.038 0.003
-0.019 0.024 -10.273 0.012 -0.055 12.694 -0.016 0.073
-0.024 0.030 0.012 -10.257 0.042 -0.016 12.672 -0.057
0.002 -0.003 -0.055 0.042 -10.387 0.073 -0.057 12.846
0.024 -0.030 12.694 -0.016 0.073 -15.604 0.021 -0.098
0.030 -0.038 -0.016 12.672 -0.057 0.021 -15.576 0.076
-0.003 0.003 0.073 -0.057 12.846 -0.098 0.076 -15.809
total augmentation occupancy for first ion, spin component: 1
3.031 0.584 0.065 0.082 -0.011 0.026 0.033 -0.004
0.584 0.141 0.062 0.076 -0.006 0.012 0.015 -0.002
0.065 0.062 2.268 -0.028 0.116 0.281 -0.016 0.076
0.082 0.076 -0.028 2.262 -0.082 -0.016 0.264 -0.057
-0.011 -0.006 0.116 -0.082 2.517 0.076 -0.057 0.440
0.026 0.012 0.281 -0.016 0.076 0.039 -0.005 0.022
0.033 0.015 -0.016 0.264 -0.057 -0.005 0.035 -0.016
-0.004 -0.002 0.076 -0.057 0.440 0.022 -0.016 0.085
------------------------ 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 742.18200 871.85065 -718.91986 -65.94094 -34.62598 -301.00310
Hartree 1414.42349 1336.94111 112.93370 -33.98251 -28.60863 -205.34718
E(xc) -204.27227 -203.68096 -204.31155 -0.07360 0.03026 -0.27153
Local -2742.96080 -2770.46521 28.14178 95.22780 64.93560 493.59520
n-local 16.16602 15.87076 17.75388 -0.55039 -0.17814 0.26402
augment 7.78041 7.06988 6.87385 0.27851 -0.14404 0.60304
Kinetic 756.82955 732.55853 746.51557 5.10164 -2.00341 11.47810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3185560 -2.3221713 -3.4795788 0.0605145 -0.5943452 -0.6814633
in kB -3.7147378 -3.7205302 -5.5749022 0.0969550 -0.9522464 -1.0918251
external PRESSURE = -4.3367234 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
-----------------------------------------------------------------------------------------------
-.401E+02 0.142E+03 0.782E+02 0.411E+02 -.149E+03 -.879E+02 -.645E+00 0.792E+01 0.953E+01 -.739E-04 -.193E-04 0.520E-03
-.111E+03 -.657E+02 -.740E+02 0.115E+03 0.665E+02 0.968E+02 -.414E+01 -.107E+01 -.227E+02 0.365E-03 -.447E-03 0.170E-02
0.119E+03 0.755E+02 -.102E+03 -.131E+03 -.814E+02 0.110E+03 0.123E+02 0.591E+01 -.824E+01 0.333E-03 -.278E-03 0.340E-03
0.128E+03 -.148E+03 0.636E+02 -.155E+03 0.169E+03 -.512E+02 0.275E+02 -.211E+02 -.126E+02 0.246E-03 -.394E-03 0.711E-03
0.662E+02 0.161E+03 -.366E+01 -.676E+02 -.165E+03 0.431E+01 0.114E+01 0.320E+01 -.443E+00 -.255E-03 -.313E-03 0.391E-03
-.140E+03 0.772E+02 0.607E+02 0.143E+03 -.783E+02 -.620E+02 -.316E+01 0.110E+01 0.127E+01 0.330E-03 0.149E-02 0.637E-03
0.187E+02 -.785E+02 -.135E+03 -.190E+02 0.804E+02 0.138E+03 0.162E+00 -.189E+01 -.295E+01 0.148E-03 0.936E-04 0.381E-03
-.214E+02 -.145E+03 0.549E+02 0.213E+02 0.148E+03 -.567E+02 -.262E-01 -.252E+01 0.179E+01 0.995E-04 -.124E-02 0.707E-03
0.881E+00 0.400E+02 -.352E+02 -.439E+00 -.422E+02 0.377E+02 -.351E+00 0.206E+01 -.244E+01 -.344E-05 0.815E-05 0.560E-04
0.294E+02 0.305E+02 0.330E+02 -.312E+02 -.317E+02 -.353E+02 0.175E+01 0.124E+01 0.235E+01 0.631E-04 0.150E-04 0.585E-04
-.211E+02 0.930E+01 0.494E+02 0.218E+02 -.935E+01 -.523E+02 -.636E+00 0.108E-01 0.305E+01 -.112E-04 0.495E-04 0.140E-04
-.383E+02 0.278E+02 -.195E+02 0.405E+02 -.293E+02 0.213E+02 -.215E+01 0.157E+01 -.181E+01 -.529E-04 0.155E-03 0.645E-04
0.308E+02 -.127E+02 -.429E+02 -.332E+02 0.132E+02 0.453E+02 0.231E+01 -.533E+00 -.223E+01 0.206E-04 -.849E-05 0.403E-04
-.224E+02 -.247E+02 -.364E+02 0.250E+02 0.257E+02 0.373E+02 -.271E+01 -.971E+00 -.114E+01 0.431E-04 -.813E-05 0.570E-04
-.404E+00 -.357E+02 -.232E+02 -.342E+00 0.376E+02 0.254E+02 0.802E+00 -.195E+01 -.231E+01 -.463E-04 -.629E-04 0.745E-04
0.164E+02 -.174E+02 0.378E+02 -.186E+02 0.173E+02 -.398E+02 0.219E+01 0.122E+00 0.206E+01 -.643E-05 -.340E-04 0.129E-04
-.300E+02 -.243E+02 0.238E+02 0.328E+02 0.255E+02 -.254E+02 -.260E+01 -.101E+01 0.154E+01 -.446E-04 -.867E-04 0.126E-04
-.133E+02 -.423E+01 0.977E+02 0.161E+02 0.327E+01 -.105E+03 -.260E+01 0.989E+00 0.780E+01 0.806E-04 -.568E-04 -.857E-04
-----------------------------------------------------------------------------------------------
-.291E+02 0.696E+01 0.274E+02 -.853E-13 -.444E-14 0.284E-13 0.291E+02 -.695E+01 -.275E+02 0.124E-02 -.114E-02 0.570E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70331 2.73062 4.92853 0.264938 0.195834 -0.109184
6.07083 5.05356 5.27916 0.026229 -0.270480 0.051880
2.49011 3.64354 6.22587 0.001969 0.037639 -0.161036
1.71840 6.06077 5.20359 0.095691 0.018131 -0.114977
3.25395 2.35331 5.57168 -0.247888 -0.087381 0.206532
6.14521 3.49555 4.75175 -0.120801 -0.027699 -0.075008
2.33296 5.25562 6.50736 -0.148417 0.037328 0.174404
5.80163 6.55161 4.64437 -0.202525 0.169475 -0.024627
3.42708 1.39399 6.68680 0.090583 -0.171568 0.028472
2.43336 1.78092 4.47155 -0.053577 0.031983 -0.003727
6.45831 3.49620 3.28639 0.035503 -0.043204 0.150030
7.14260 2.77344 5.57960 0.074412 0.025358 -0.025633
1.29117 5.48652 7.52806 -0.077704 -0.068109 0.136146
3.65401 5.73803 7.02610 -0.068831 0.054791 -0.280983
5.42388 7.48592 5.74739 0.056242 -0.072698 -0.087060
4.69560 6.47646 3.63638 -0.057024 0.023553 0.047995
7.01125 7.02260 3.93582 0.206075 0.116077 -0.048770
2.04721 5.92651 4.30018 0.125126 0.030969 0.135547
-----------------------------------------------------------------------------------
total drift: 0.001721 0.009205 -0.026177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3124695948 eV
energy without entropy= -90.3364363996 energy(sigma->0) = -90.32045853
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.223
2 1.238 2.965 0.006 4.209
3 1.235 2.979 0.005 4.218
4 1.243 2.949 0.010 4.202
5 0.671 0.963 0.318 1.952
6 0.671 0.953 0.305 1.930
7 0.673 0.960 0.303 1.936
8 0.689 0.982 0.203 1.875
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.019
User time (sec): 160.231
System time (sec): 0.788
Elapsed time (sec): 161.173
Maximum memory used (kb): 888844.
Average memory used (kb): N/A
Minor page faults: 174874
Major page faults: 0
Voluntary context switches: 2465