iterations/neb0_image03_iter193_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 05:29:49
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 0.459 0.263 0.493- 6 1.64 5 1.64
2 0.531 0.493 0.371- 6 1.64 8 1.65
3 0.307 0.350 0.699- 5 1.63 7 1.65
4 0.323 0.611 0.623- 18 0.97 7 1.66
5 0.324 0.237 0.582- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.261 0.504 0.733- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.560 0.656 0.363- 17 1.49 15 1.49 16 1.50 2 1.65
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.492- 5 1.48
11 0.640 0.270 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.112 0.514 0.731- 7 1.49
14 0.318 0.537 0.865- 7 1.48
15 0.433 0.726 0.326- 8 1.49
16 0.661 0.682 0.257- 8 1.50
17 0.609 0.708 0.494- 8 1.49
18 0.259 0.653 0.562- 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)
0.459009070 0.262946260 0.492951370
0.530533250 0.493429440 0.371411430
0.307414090 0.350102900 0.698926590
0.322633290 0.610651700 0.622688190
0.324114930 0.236834040 0.582389680
0.583006260 0.350069250 0.431253760
0.260669380 0.504109430 0.733249690
0.559821110 0.656091510 0.363463310
0.338987250 0.105340480 0.648718820
0.206450940 0.239647210 0.491878750
0.640453110 0.269758630 0.319285770
0.683855570 0.375192640 0.539391010
0.112325430 0.514032420 0.730961390
0.318207260 0.536588760 0.865442840
0.433180810 0.725747400 0.326039270
0.661461910 0.681614920 0.256648650
0.609000830 0.707851330 0.494443920
0.258961710 0.652509740 0.561913340
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)
0.45900907 0.26294626 0.49295137
0.53053325 0.49342944 0.37141143
0.30741409 0.35010290 0.69892659
0.32263329 0.61065170 0.62268819
0.32411493 0.23683404 0.58238968
0.58300626 0.35006925 0.43125376
0.26066938 0.50410943 0.73324969
0.55982111 0.65609151 0.36346331
0.33898725 0.10534048 0.64871882
0.20645094 0.23964721 0.49187875
0.64045311 0.26975863 0.31928577
0.68385557 0.37519264 0.53939101
0.11232543 0.51403242 0.73096139
0.31820726 0.53658876 0.86544284
0.43318081 0.72574740 0.32603927
0.66146191 0.68161492 0.25664865
0.60900083 0.70785133 0.49444392
0.25896171 0.65250974 0.56191334
position of ions in cartesian coordinates (Angst):
4.59009070 2.62946260 4.92951370
5.30533250 4.93429440 3.71411430
3.07414090 3.50102900 6.98926590
3.22633290 6.10651700 6.22688190
3.24114930 2.36834040 5.82389680
5.83006260 3.50069250 4.31253760
2.60669380 5.04109430 7.33249690
5.59821110 6.56091510 3.63463310
3.38987250 1.05340480 6.48718820
2.06450940 2.39647210 4.91878750
6.40453110 2.69758630 3.19285770
6.83855570 3.75192640 5.39391010
1.12325430 5.14032420 7.30961390
3.18207260 5.36588760 8.65442840
4.33180810 7.25747400 3.26039270
6.61461910 6.81614920 2.56648650
6.09000830 7.07851330 4.94443920
2.58961710 6.52509740 5.61913340
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
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 : 632
total energy-change (2. order) : 0.3641468E+03 (-0.1432370E+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 = 874.22012140
-Hartree energ DENC = -2668.78852748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00113274
eigenvalues EBANDS = -273.81964927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.14680406 eV
energy without entropy = 364.14793680 energy(sigma->0) = 364.14718164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640957E+03 (-0.3539994E+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 = 874.22012140
-Hartree energ DENC = -2668.78852748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00250591
eigenvalues EBANDS = -637.91900468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.05108731 eV
energy without entropy = 0.04858139 energy(sigma->0) = 0.05025200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9614750E+02 (-0.9583950E+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 = 874.22012140
-Hartree energ DENC = -2668.78852748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02209893
eigenvalues EBANDS = -734.08609374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09640873 eV
energy without entropy = -96.11850766 energy(sigma->0) = -96.10377504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4182200E+01 (-0.4170825E+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 = 874.22012140
-Hartree energ DENC = -2668.78852748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02627753
eigenvalues EBANDS = -738.27247270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27860910 eV
energy without entropy = -100.30488663 energy(sigma->0) = -100.28736827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8230195E-01 (-0.8226415E-01)
number of electron 50.0000124 magnetization
augmentation part 2.6713134 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2668.78852748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02588167
eigenvalues EBANDS = -738.35437879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36091105 eV
energy without entropy = -100.38679272 energy(sigma->0) = -100.36953827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8632789E+01 (-0.3101070E+01)
number of electron 50.0000106 magnetization
augmentation part 2.1099561 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2772.33915481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56479140
PAW double counting = 3107.74933501 -3046.16439922
entropy T*S EENTRO = 0.02738430
eigenvalues EBANDS = -631.42135162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72812235 eV
energy without entropy = -91.75550665 energy(sigma->0) = -91.73725045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8434746E+00 (-0.1823474E+00)
number of electron 50.0000104 magnetization
augmentation part 2.0227178 magnetization
Broyden mixing:
rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00
rms(prec ) = 0.59293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1372 1.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2799.18932537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67529710
PAW double counting = 4739.50362251 -4678.03109938
entropy T*S EENTRO = 0.02653499
eigenvalues EBANDS = -605.72495022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88464778 eV
energy without entropy = -90.91118277 energy(sigma->0) = -90.89349278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3975226E+00 (-0.5638987E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0454036 magnetization
Broyden mixing:
rms(total) = 0.16880E+00 rms(broyden)= 0.16878E+00
rms(prec ) = 0.23384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.1864 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2814.65615228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92520304
PAW double counting = 5456.16567791 -5394.69694918
entropy T*S EENTRO = 0.02420743
eigenvalues EBANDS = -591.10438469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48712518 eV
energy without entropy = -90.51133261 energy(sigma->0) = -90.49519433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9681033E-01 (-0.1312414E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0487948 magnetization
Broyden mixing:
rms(total) = 0.44346E-01 rms(broyden)= 0.44325E-01
rms(prec ) = 0.91596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
2.3921 1.1085 1.1085 1.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2830.90655767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95397080
PAW double counting = 5756.01156310 -5694.59787418
entropy T*S EENTRO = 0.02179072
eigenvalues EBANDS = -575.72848023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39031486 eV
energy without entropy = -90.41210558 energy(sigma->0) = -90.39757843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8258660E-02 (-0.5568641E-02)
number of electron 50.0000104 magnetization
augmentation part 2.0381585 magnetization
Broyden mixing:
rms(total) = 0.35612E-01 rms(broyden)= 0.35595E-01
rms(prec ) = 0.61555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.1438 2.1438 0.9394 1.1403 1.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2839.68406511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32572028
PAW double counting = 5794.93430791 -5733.53503365
entropy T*S EENTRO = 0.01920241
eigenvalues EBANDS = -567.29746064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38205620 eV
energy without entropy = -90.40125861 energy(sigma->0) = -90.38845700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4251934E-02 (-0.1325980E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0438134 magnetization
Broyden mixing:
rms(total) = 0.13379E-01 rms(broyden)= 0.13371E-01
rms(prec ) = 0.35991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.6079 2.1089 1.0653 1.0653 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2840.35576979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23966252
PAW double counting = 5730.94207801 -5669.50298347
entropy T*S EENTRO = 0.01916364
eigenvalues EBANDS = -566.58373164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38630813 eV
energy without entropy = -90.40547177 energy(sigma->0) = -90.39269601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2250973E-02 (-0.5930800E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0441919 magnetization
Broyden mixing:
rms(total) = 0.13568E-01 rms(broyden)= 0.13564E-01
rms(prec ) = 0.25649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.6980 2.6980 0.9466 1.1745 1.1745 1.0563 1.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2843.73113807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35603792
PAW double counting = 5740.89312285 -5679.44882519
entropy T*S EENTRO = 0.01825275
eigenvalues EBANDS = -563.33128196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38855910 eV
energy without entropy = -90.40681185 energy(sigma->0) = -90.39464335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.3316572E-02 (-0.2841438E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0424346 magnetization
Broyden mixing:
rms(total) = 0.79835E-02 rms(broyden)= 0.79790E-02
rms(prec ) = 0.15571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
3.3108 2.3322 2.1510 0.9411 1.1223 1.1223 1.0438 1.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2845.07618523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36191928
PAW double counting = 5728.23001834 -5666.78055095
entropy T*S EENTRO = 0.01707454
eigenvalues EBANDS = -561.99942424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39187568 eV
energy without entropy = -90.40895021 energy(sigma->0) = -90.39756719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3917682E-02 (-0.1720553E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0413272 magnetization
Broyden mixing:
rms(total) = 0.72110E-02 rms(broyden)= 0.72080E-02
rms(prec ) = 0.10760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
4.2376 2.3977 2.3977 1.1772 1.1772 1.0613 0.9006 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.43718804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39857337
PAW double counting = 5739.09085617 -5677.63905570
entropy T*S EENTRO = 0.01632193
eigenvalues EBANDS = -560.68057369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39579336 eV
energy without entropy = -90.41211529 energy(sigma->0) = -90.40123400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1778133E-02 (-0.2555719E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0414607 magnetization
Broyden mixing:
rms(total) = 0.45615E-02 rms(broyden)= 0.45612E-02
rms(prec ) = 0.71760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7748
5.0598 2.6449 2.3913 1.1283 1.1283 1.1839 1.1839 0.9304 1.0485 1.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.74014361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39824607
PAW double counting = 5735.06012700 -5673.60881416
entropy T*S EENTRO = 0.01622503
eigenvalues EBANDS = -560.37848441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39757149 eV
energy without entropy = -90.41379652 energy(sigma->0) = -90.40297983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1815139E-02 (-0.7185638E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0424893 magnetization
Broyden mixing:
rms(total) = 0.28853E-02 rms(broyden)= 0.28812E-02
rms(prec ) = 0.43761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8084
5.8638 2.7771 2.4022 1.1129 1.1129 1.2088 1.2088 1.3470 1.0992 0.9335
0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.72199449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38656015
PAW double counting = 5733.19162143 -5671.73921296
entropy T*S EENTRO = 0.01633947
eigenvalues EBANDS = -560.38797283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39938663 eV
energy without entropy = -90.41572609 energy(sigma->0) = -90.40483312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6972663E-03 (-0.7395520E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0424905 magnetization
Broyden mixing:
rms(total) = 0.25284E-02 rms(broyden)= 0.25282E-02
rms(prec ) = 0.34985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
6.1057 2.7836 2.4415 1.7230 1.1846 1.1846 1.2547 1.2547 1.1615 0.9568
0.9284 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.72234138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38427813
PAW double counting = 5733.53038471 -5672.07843554
entropy T*S EENTRO = 0.01622895
eigenvalues EBANDS = -560.38547136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40008390 eV
energy without entropy = -90.41631284 energy(sigma->0) = -90.40549354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.6336454E-03 (-0.2348009E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0422005 magnetization
Broyden mixing:
rms(total) = 0.13085E-02 rms(broyden)= 0.13058E-02
rms(prec ) = 0.18156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
6.6692 3.3340 2.4750 2.1189 1.1704 1.1704 1.1599 1.1190 1.1190 0.9085
0.9562 1.0029 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.71847143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38207139
PAW double counting = 5734.38843138 -5672.93670817
entropy T*S EENTRO = 0.01602725
eigenvalues EBANDS = -560.38734055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40071754 eV
energy without entropy = -90.41674479 energy(sigma->0) = -90.40605996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1423657E-03 (-0.2741401E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0421826 magnetization
Broyden mixing:
rms(total) = 0.79735E-03 rms(broyden)= 0.79727E-03
rms(prec ) = 0.11095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
7.2244 3.8828 2.5694 2.3919 1.1529 1.1529 1.4842 1.0570 1.0570 1.1281
1.1281 0.9807 0.9190 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.69969230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38106828
PAW double counting = 5734.65708182 -5673.20554584
entropy T*S EENTRO = 0.01607803
eigenvalues EBANDS = -560.40512250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40085991 eV
energy without entropy = -90.41693794 energy(sigma->0) = -90.40621925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.1127785E-03 (-0.2980635E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0421745 magnetization
Broyden mixing:
rms(total) = 0.32581E-03 rms(broyden)= 0.32478E-03
rms(prec ) = 0.50795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8996
7.4140 4.1806 2.5643 2.3662 1.5712 1.1126 1.1126 1.0193 1.0193 1.1819
1.1819 1.0948 0.9102 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.69648399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38094136
PAW double counting = 5734.88019976 -5673.42857014
entropy T*S EENTRO = 0.01609620
eigenvalues EBANDS = -560.40842846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40097269 eV
energy without entropy = -90.41706888 energy(sigma->0) = -90.40633808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3709989E-04 (-0.3070719E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0421706 magnetization
Broyden mixing:
rms(total) = 0.22459E-03 rms(broyden)= 0.22451E-03
rms(prec ) = 0.35853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9538
7.7901 4.5045 2.6727 2.3484 1.9894 1.1303 1.1303 1.4780 1.0795 1.0795
1.1607 1.1607 0.9845 0.9845 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.69553137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38109294
PAW double counting = 5734.80826757 -5673.35664676
entropy T*S EENTRO = 0.01607500
eigenvalues EBANDS = -560.40953976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100979 eV
energy without entropy = -90.41708478 energy(sigma->0) = -90.40636812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.3557652E-04 (-0.7406341E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0421983 magnetization
Broyden mixing:
rms(total) = 0.21924E-03 rms(broyden)= 0.21899E-03
rms(prec ) = 0.30244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
7.9049 4.7609 2.8068 2.3723 2.1124 1.0907 1.0907 1.3969 1.0872 1.0872
1.1782 1.1782 0.9793 0.9793 0.9594 0.9594 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.69040456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38105706
PAW double counting = 5734.62821988 -5673.17648249
entropy T*S EENTRO = 0.01603901
eigenvalues EBANDS = -560.41474684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40104536 eV
energy without entropy = -90.41708437 energy(sigma->0) = -90.40639170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6484001E-05 (-0.1955382E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0421983 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.22012140
-Hartree energ DENC = -2846.68876143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38106709
PAW double counting = 5734.64950016 -5673.19778142
entropy T*S EENTRO = 0.01604084
eigenvalues EBANDS = -560.41638967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40105185 eV
energy without entropy = -90.41709268 energy(sigma->0) = -90.40639879
--------------------------------------------------------------------------------------------------------
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 -79.6011 2 -79.5456 3 -79.6368 4 -79.7075 5 -93.0285
6 -93.0289 7 -93.0120 8 -92.6666 9 -39.5945 10 -39.5999
11 -39.5128 12 -39.5286 13 -39.7149 14 -39.6499 15 -39.6568
16 -39.5578 17 -39.5898 18 -44.0125
E-fermi : -5.7108 XC(G=0): -2.6625 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2421 2.00000
2 -23.9364 2.00000
3 -23.6135 2.00000
4 -23.2701 2.00000
5 -14.0492 2.00000
6 -13.3073 2.00000
7 -12.4930 2.00000
8 -11.5211 2.00000
9 -10.4377 2.00000
10 -9.9253 2.00000
11 -9.3775 2.00000
12 -9.1800 2.00000
13 -8.9987 2.00000
14 -8.7377 2.00000
15 -8.1987 2.00000
16 -8.0576 2.00000
17 -7.8077 2.00000
18 -7.5637 2.00000
19 -7.2412 2.00000
20 -6.8816 2.00000
21 -6.6656 2.00000
22 -6.3682 2.00003
23 -6.3352 2.00009
24 -6.1149 2.01494
25 -5.8717 1.98241
26 -0.1060 0.00000
27 0.2054 0.00000
28 0.5846 0.00000
29 0.6648 0.00000
30 0.7135 0.00000
31 1.1356 0.00000
32 1.4588 0.00000
33 1.5288 0.00000
34 1.6568 0.00000
35 1.6702 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2425 2.00000
2 -23.9370 2.00000
3 -23.6140 2.00000
4 -23.2706 2.00000
5 -14.0495 2.00000
6 -13.3077 2.00000
7 -12.4935 2.00000
8 -11.5217 2.00000
9 -10.4364 2.00000
10 -9.9267 2.00000
11 -9.3794 2.00000
12 -9.1799 2.00000
13 -8.9979 2.00000
14 -8.7386 2.00000
15 -8.1994 2.00000
16 -8.0580 2.00000
17 -7.8084 2.00000
18 -7.5637 2.00000
19 -7.2428 2.00000
20 -6.8829 2.00000
21 -6.6664 2.00000
22 -6.3704 2.00003
23 -6.3362 2.00009
24 -6.1113 2.01586
25 -5.8765 1.99406
26 0.0242 0.00000
27 0.2783 0.00000
28 0.5201 0.00000
29 0.6190 0.00000
30 0.7424 0.00000
31 0.9620 0.00000
32 1.2740 0.00000
33 1.4481 0.00000
34 1.6706 0.00000
35 1.7640 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2426 2.00000
2 -23.9371 2.00000
3 -23.6140 2.00000
4 -23.2705 2.00000
5 -14.0491 2.00000
6 -13.3076 2.00000
7 -12.4944 2.00000
8 -11.5217 2.00000
9 -10.4349 2.00000
10 -9.9265 2.00000
11 -9.3805 2.00000
12 -9.1824 2.00000
13 -8.9968 2.00000
14 -8.7357 2.00000
15 -8.1994 2.00000
16 -8.0613 2.00000
17 -7.8102 2.00000
18 -7.5657 2.00000
19 -7.2405 2.00000
20 -6.8849 2.00000
21 -6.6640 2.00000
22 -6.3692 2.00003
23 -6.3316 2.00010
24 -6.1179 2.01423
25 -5.8693 1.97632
26 -0.0754 0.00000
27 0.2678 0.00000
28 0.5062 0.00000
29 0.6774 0.00000
30 0.9180 0.00000
31 1.0482 0.00000
32 1.1130 0.00000
33 1.5743 0.00000
34 1.6090 0.00000
35 1.6910 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2426 2.00000
2 -23.9370 2.00000
3 -23.6140 2.00000
4 -23.2705 2.00000
5 -14.0496 2.00000
6 -13.3074 2.00000
7 -12.4937 2.00000
8 -11.5217 2.00000
9 -10.4376 2.00000
10 -9.9258 2.00000
11 -9.3785 2.00000
12 -9.1813 2.00000
13 -8.9972 2.00000
14 -8.7398 2.00000
15 -8.1967 2.00000
16 -8.0598 2.00000
17 -7.8081 2.00000
18 -7.5648 2.00000
19 -7.2435 2.00000
20 -6.8818 2.00000
21 -6.6647 2.00000
22 -6.3691 2.00003
23 -6.3363 2.00009
24 -6.1160 2.01468
25 -5.8724 1.98418
26 -0.0692 0.00000
27 0.2259 0.00000
28 0.5343 0.00000
29 0.7047 0.00000
30 0.7662 0.00000
31 1.0878 0.00000
32 1.2893 0.00000
33 1.4963 0.00000
34 1.5188 0.00000
35 1.7543 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2425 2.00000
2 -23.9370 2.00000
3 -23.6139 2.00000
4 -23.2706 2.00000
5 -14.0491 2.00000
6 -13.3076 2.00000
7 -12.4944 2.00000
8 -11.5220 2.00000
9 -10.4333 2.00000
10 -9.9274 2.00000
11 -9.3819 2.00000
12 -9.1817 2.00000
13 -8.9955 2.00000
14 -8.7362 2.00000
15 -8.1995 2.00000
16 -8.0612 2.00000
17 -7.8104 2.00000
18 -7.5650 2.00000
19 -7.2413 2.00000
20 -6.8853 2.00000
21 -6.6638 2.00000
22 -6.3700 2.00003
23 -6.3324 2.00010
24 -6.1134 2.01533
25 -5.8734 1.98657
26 0.0403 0.00000
27 0.3120 0.00000
28 0.5475 0.00000
29 0.6391 0.00000
30 0.8215 0.00000
31 1.0214 0.00000
32 1.1784 0.00000
33 1.3548 0.00000
34 1.4652 0.00000
35 1.6767 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2425 2.00000
2 -23.9369 2.00000
3 -23.6140 2.00000
4 -23.2706 2.00000
5 -14.0492 2.00000
6 -13.3073 2.00000
7 -12.4946 2.00000
8 -11.5217 2.00000
9 -10.4345 2.00000
10 -9.9265 2.00000
11 -9.3809 2.00000
12 -9.1832 2.00000
13 -8.9946 2.00000
14 -8.7372 2.00000
15 -8.1968 2.00000
16 -8.0629 2.00000
17 -7.8098 2.00000
18 -7.5661 2.00000
19 -7.2421 2.00000
20 -6.8843 2.00000
21 -6.6624 2.00000
22 -6.3694 2.00003
23 -6.3322 2.00010
24 -6.1182 2.01417
25 -5.8692 1.97595
26 -0.0692 0.00000
27 0.2740 0.00000
28 0.5863 0.00000
29 0.7056 0.00000
30 0.8400 0.00000
31 1.0567 0.00000
32 1.2665 0.00000
33 1.3777 0.00000
34 1.5427 0.00000
35 1.6503 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2425 2.00000
2 -23.9370 2.00000
3 -23.6139 2.00000
4 -23.2706 2.00000
5 -14.0496 2.00000
6 -13.3074 2.00000
7 -12.4937 2.00000
8 -11.5217 2.00000
9 -10.4361 2.00000
10 -9.9266 2.00000
11 -9.3798 2.00000
12 -9.1806 2.00000
13 -8.9960 2.00000
14 -8.7401 2.00000
15 -8.1969 2.00000
16 -8.0596 2.00000
17 -7.8082 2.00000
18 -7.5640 2.00000
19 -7.2445 2.00000
20 -6.8823 2.00000
21 -6.6649 2.00000
22 -6.3706 2.00003
23 -6.3368 2.00009
24 -6.1114 2.01583
25 -5.8765 1.99406
26 0.0240 0.00000
27 0.2861 0.00000
28 0.5803 0.00000
29 0.6553 0.00000
30 0.8099 0.00000
31 1.0320 0.00000
32 1.2380 0.00000
33 1.3736 0.00000
34 1.4754 0.00000
35 1.6932 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2421 2.00000
2 -23.9366 2.00000
3 -23.6136 2.00000
4 -23.2701 2.00000
5 -14.0491 2.00000
6 -13.3071 2.00000
7 -12.4944 2.00000
8 -11.5214 2.00000
9 -10.4327 2.00000
10 -9.9272 2.00000
11 -9.3820 2.00000
12 -9.1822 2.00000
13 -8.9932 2.00000
14 -8.7372 2.00000
15 -8.1965 2.00000
16 -8.0623 2.00000
17 -7.8098 2.00000
18 -7.5647 2.00000
19 -7.2425 2.00000
20 -6.8841 2.00000
21 -6.6618 2.00000
22 -6.3698 2.00003
23 -6.3325 2.00010
24 -6.1131 2.01540
25 -5.8727 1.98499
26 0.0328 0.00000
27 0.3127 0.00000
28 0.5766 0.00000
29 0.6719 0.00000
30 0.9166 0.00000
31 1.0880 0.00000
32 1.2089 0.00000
33 1.3639 0.00000
34 1.4095 0.00000
35 1.6784 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
13.669 -16.747 -0.030 -0.013 0.005 0.038 0.017 -0.006
-16.747 20.549 0.039 0.017 -0.006 -0.049 -0.021 0.008
-0.030 0.039 -10.230 0.026 -0.049 12.634 -0.035 0.066
-0.013 0.017 0.026 -10.239 0.068 -0.035 12.646 -0.090
0.005 -0.006 -0.049 0.068 -10.315 0.066 -0.090 12.747
0.038 -0.049 12.634 -0.035 0.066 -15.520 0.047 -0.088
0.017 -0.021 -0.035 12.646 -0.090 0.047 -15.536 0.121
-0.006 0.008 0.066 -0.090 12.747 -0.088 0.121 -15.673
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.104 0.046 -0.017 0.042 0.019 -0.007
0.582 0.140 0.097 0.043 -0.016 0.019 0.008 -0.003
0.104 0.097 2.280 -0.054 0.098 0.284 -0.036 0.067
0.046 0.043 -0.054 2.310 -0.136 -0.036 0.299 -0.092
-0.017 -0.016 0.098 -0.136 2.453 0.067 -0.093 0.400
0.042 0.019 0.284 -0.036 0.067 0.040 -0.010 0.019
0.019 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.092 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -86.73818 914.87996 46.07625 34.38736 -147.99772 -610.54307
Hartree 672.78364 1364.87817 809.02491 18.59077 -72.77361 -456.16715
E(xc) -204.21535 -203.58416 -204.30523 0.01550 -0.25225 -0.23791
Local -1168.48226 -2837.84015 -1440.47710 -55.19011 208.02945 1062.33435
n-local 15.63727 16.70863 17.15534 -0.46142 -0.25167 0.74060
augment 7.53192 6.73940 7.49844 0.27562 0.69462 -0.15689
Kinetic 752.87169 727.67411 754.54437 2.43665 12.65858 3.92359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0782080 -3.0109930 -2.9499573 0.0543793 0.1073897 -0.1064756
in kB -4.9318351 -4.8241448 -4.7263547 0.0871254 0.1720574 -0.1705929
external PRESSURE = -4.8274448 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
-----------------------------------------------------------------------------------------------
-.408E+02 0.158E+03 0.531E+02 0.429E+02 -.170E+03 -.585E+02 -.209E+01 0.124E+02 0.540E+01 -.501E-03 -.388E-03 0.446E-04
-.151E+02 -.414E+02 0.130E+03 -.941E+00 0.381E+02 -.140E+03 0.160E+02 0.343E+01 0.103E+02 -.717E-03 0.161E-03 -.547E-04
0.485E+02 0.823E+02 -.160E+03 -.423E+02 -.896E+02 0.177E+03 -.627E+01 0.749E+01 -.166E+02 -.818E-03 0.756E-03 0.240E-03
-.125E+02 -.163E+03 -.973E+01 0.502E+02 0.167E+03 0.135E+02 -.379E+02 -.381E+01 -.397E+01 -.103E-02 0.400E-03 0.981E-03
0.980E+02 0.146E+03 0.694E+01 -.100E+03 -.149E+03 -.724E+01 0.267E+01 0.242E+01 0.116E+00 0.314E-03 -.468E-03 -.731E-03
-.157E+03 0.640E+02 0.331E+02 0.161E+03 -.647E+02 -.332E+02 -.366E+01 0.699E+00 0.198E+00 -.103E-02 -.811E-04 0.255E-03
0.980E+02 -.534E+02 -.136E+03 -.100E+03 0.554E+02 0.138E+03 0.218E+01 -.206E+01 -.202E+01 -.818E-03 0.984E-03 0.689E-03
-.495E+02 -.141E+03 0.471E+02 0.506E+02 0.145E+03 -.472E+02 -.105E+01 -.345E+01 0.368E-01 -.474E-03 -.214E-03 0.742E-04
0.411E+01 0.460E+02 -.206E+02 -.378E+01 -.489E+02 0.221E+02 -.338E+00 0.287E+01 -.145E+01 -.841E-04 -.118E-03 0.240E-04
0.442E+02 0.157E+02 0.275E+02 -.468E+02 -.156E+02 -.295E+02 0.251E+01 -.478E-01 0.194E+01 -.154E-04 0.106E-04 0.288E-04
-.293E+02 0.284E+02 0.357E+02 0.304E+02 -.300E+02 -.380E+02 -.120E+01 0.170E+01 0.237E+01 -.739E-04 -.667E-06 0.849E-05
-.447E+02 0.121E+01 -.268E+02 0.466E+02 -.722E+00 0.289E+02 -.207E+01 -.504E+00 -.223E+01 0.211E-04 0.303E-04 0.116E-03
0.497E+02 -.804E+01 -.128E+02 -.530E+02 0.821E+01 0.128E+02 0.314E+01 -.205E+00 0.283E-01 0.613E-04 0.906E-04 0.711E-04
-.659E+01 -.148E+02 -.474E+02 0.790E+01 0.155E+02 0.504E+02 -.127E+01 -.717E+00 -.291E+01 -.139E-03 0.102E-03 0.274E-06
0.239E+02 -.301E+02 0.207E+02 -.265E+02 0.315E+02 -.214E+02 0.260E+01 -.145E+01 0.792E+00 -.116E-03 -.292E-05 0.191E-04
-.293E+02 -.184E+02 0.302E+02 0.313E+02 0.189E+02 -.323E+02 -.208E+01 -.522E+00 0.220E+01 -.492E-04 -.167E-04 -.556E-04
-.240E+02 -.281E+02 -.239E+02 0.250E+02 0.292E+02 0.267E+02 -.990E+00 -.108E+01 -.275E+01 -.986E-04 0.120E-04 0.706E-04
0.667E+02 -.569E+02 0.568E+02 -.717E+02 0.604E+02 -.619E+02 0.516E+01 -.365E+01 0.519E+01 -.245E-03 0.114E-03 0.589E-05
-----------------------------------------------------------------------------------------------
0.247E+02 -.135E+02 0.326E+01 0.114E-12 -.142E-13 0.213E-13 -.246E+02 0.135E+02 -.327E+01 -.582E-02 0.137E-02 0.179E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59009 2.62946 4.92951 -0.028533 0.006493 -0.028628
5.30533 4.93429 3.71411 0.026058 0.061394 -0.008037
3.07414 3.50103 6.98927 -0.086886 0.231699 0.205962
3.22633 6.10652 6.22688 -0.157231 0.205152 -0.185492
3.24115 2.36834 5.82390 0.188548 -0.084138 -0.187800
5.83006 3.50069 4.31254 0.090136 -0.066693 0.021441
2.60669 5.04109 7.33250 0.073497 -0.112453 -0.030598
5.59821 6.56092 3.63463 -0.031036 -0.088211 -0.045032
3.38987 1.05340 6.48719 -0.006373 -0.077358 0.051281
2.06451 2.39647 4.91879 -0.086252 0.013179 -0.067654
6.40453 2.69759 3.19286 -0.019963 0.064137 0.083265
6.83856 3.75193 5.39391 -0.081518 -0.013286 -0.094947
1.12325 5.14032 7.30961 -0.112677 -0.031100 0.021377
3.18207 5.36589 8.65443 0.034043 0.017689 0.090840
4.33181 7.25747 3.26039 -0.003069 -0.041368 0.030842
6.61462 6.81615 2.56649 -0.014965 0.021824 0.056955
6.09001 7.07851 4.94444 0.033805 -0.000806 -0.023286
2.58962 6.52510 5.61913 0.182415 -0.106153 0.109509
-----------------------------------------------------------------------------------
total drift: 0.014201 -0.017551 -0.009524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4010518459 eV
energy without entropy= -90.4170926827 energy(sigma->0) = -90.40639879
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.234 2.971 0.005 4.210
3 1.237 2.977 0.005 4.218
4 1.245 2.943 0.010 4.199
5 0.671 0.963 0.314 1.948
6 0.668 0.954 0.310 1.933
7 0.676 0.965 0.300 1.940
8 0.687 0.973 0.200 1.860
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.132
User time (sec): 161.264
System time (sec): 0.868
Elapsed time (sec): 162.294
Maximum memory used (kb): 889680.
Average memory used (kb): N/A
Minor page faults: 172572
Major page faults: 0
Voluntary context switches: 2724