iterations/neb0_image06_iter54_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:59:33
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 0.220 0.482- 6 1.64 5 1.65
2 0.538 0.468 0.405- 6 1.63 8 1.64
3 0.333 0.359 0.671- 7 1.64 5 1.65
4 0.366 0.593 0.556- 7 1.65 8 1.70
5 0.332 0.227 0.571- 9 1.48 10 1.50 1 1.65 3 1.65
6 0.594 0.320 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.295 0.518 0.684- 14 1.50 13 1.51 3 1.64 4 1.65
8 0.498 0.620 0.452- 17 1.49 16 1.51 2 1.64 4 1.70
9 0.330 0.111 0.663- 5 1.48
10 0.214 0.233 0.480- 5 1.50
11 0.659 0.260 0.324- 6 1.48
12 0.691 0.335 0.555- 6 1.49
13 0.145 0.537 0.681- 7 1.51
14 0.348 0.571 0.813- 7 1.50
15 0.367 0.786 0.424-
16 0.505 0.683 0.315- 8 1.51
17 0.599 0.689 0.537- 8 1.49
18 0.328 0.741 0.477-
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)
0.469935960 0.220443930 0.482469970
0.538175080 0.467936700 0.405160950
0.332768980 0.359025960 0.670851270
0.365961070 0.592904000 0.555525740
0.331510410 0.227294930 0.571476380
0.594356270 0.319927000 0.442563750
0.294613420 0.517635080 0.683659210
0.498119850 0.619936330 0.451612960
0.329588920 0.110889220 0.662506730
0.213527320 0.233464460 0.479667690
0.658516620 0.260245510 0.323730200
0.691383310 0.334630850 0.554722390
0.145163870 0.537293320 0.681357920
0.348258210 0.571425000 0.813198840
0.366837350 0.786254920 0.424219920
0.504633160 0.683005710 0.314518630
0.598826340 0.688735510 0.537181240
0.327910000 0.741469520 0.476634180
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)
0.46993596 0.22044393 0.48246997
0.53817508 0.46793670 0.40516095
0.33276898 0.35902596 0.67085127
0.36596107 0.59290400 0.55552574
0.33151041 0.22729493 0.57147638
0.59435627 0.31992700 0.44256375
0.29461342 0.51763508 0.68365921
0.49811985 0.61993633 0.45161296
0.32958892 0.11088922 0.66250673
0.21352732 0.23346446 0.47966769
0.65851662 0.26024551 0.32373020
0.69138331 0.33463085 0.55472239
0.14516387 0.53729332 0.68135792
0.34825821 0.57142500 0.81319884
0.36683735 0.78625492 0.42421992
0.50463316 0.68300571 0.31451863
0.59882634 0.68873551 0.53718124
0.32791000 0.74146952 0.47663418
position of ions in cartesian coordinates (Angst):
4.69935960 2.20443930 4.82469970
5.38175080 4.67936700 4.05160950
3.32768980 3.59025960 6.70851270
3.65961070 5.92904000 5.55525740
3.31510410 2.27294930 5.71476380
5.94356270 3.19927000 4.42563750
2.94613420 5.17635080 6.83659210
4.98119850 6.19936330 4.51612960
3.29588920 1.10889220 6.62506730
2.13527320 2.33464460 4.79667690
6.58516620 2.60245510 3.23730200
6.91383310 3.34630850 5.54722390
1.45163870 5.37293320 6.81357920
3.48258210 5.71425000 8.13198840
3.66837350 7.86254920 4.24219920
5.04633160 6.83005710 3.14518630
5.98826340 6.88735510 5.37181240
3.27910000 7.41469520 4.76634180
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4061 (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) : 0.3753189E+03 (-0.1430866E+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 = 1152.24061370
-Hartree energ DENC = -2942.73925897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60629598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00029600
eigenvalues EBANDS = -267.51324282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.31892988 eV
energy without entropy = 375.31922588 energy(sigma->0) = 375.31902855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3705896E+03 (-0.3573448E+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 = 1152.24061370
-Hartree energ DENC = -2942.73925897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60629598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00178510
eigenvalues EBANDS = -638.10496426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.72928954 eV
energy without entropy = 4.72750444 energy(sigma->0) = 4.72869451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001927E+03 (-0.9986318E+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 = 1152.24061370
-Hartree energ DENC = -2942.73925897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60629598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01906165
eigenvalues EBANDS = -738.31496579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46343545 eV
energy without entropy = -95.48249709 energy(sigma->0) = -95.46978933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4534419E+01 (-0.4523520E+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 = 1152.24061370
-Hartree energ DENC = -2942.73925897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60629598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02227157
eigenvalues EBANDS = -742.85259433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99785406 eV
energy without entropy = -100.02012563 energy(sigma->0) = -100.00527792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9353344E-01 (-0.9349701E-01)
number of electron 50.0000055 magnetization
augmentation part 2.7004385 magnetization
Broyden mixing:
rms(total) = 0.22559E+01 rms(broyden)= 0.22550E+01
rms(prec ) = 0.27584E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -2942.73925897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60629598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02181212
eigenvalues EBANDS = -742.94566832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09138750 eV
energy without entropy = -100.11319962 energy(sigma->0) = -100.09865821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8590015E+01 (-0.3066923E+01)
number of electron 50.0000046 magnetization
augmentation part 2.1327959 magnetization
Broyden mixing:
rms(total) = 0.11715E+01 rms(broyden)= 0.11711E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3045.17601131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.30216933
PAW double counting = 3138.70851182 -3077.08366038
entropy T*S EENTRO = 0.02525078
eigenvalues EBANDS = -637.15339734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50137222 eV
energy without entropy = -91.52662300 energy(sigma->0) = -91.50978915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8323172E+00 (-0.1702458E+00)
number of electron 50.0000046 magnetization
augmentation part 2.0444999 magnetization
Broyden mixing:
rms(total) = 0.47995E+00 rms(broyden)= 0.47988E+00
rms(prec ) = 0.58496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.1173 1.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3072.03280292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40977761
PAW double counting = 4810.84718111 -4749.34022477
entropy T*S EENTRO = 0.02882615
eigenvalues EBANDS = -611.45757708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66905500 eV
energy without entropy = -90.69788115 energy(sigma->0) = -90.67866371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3804409E+00 (-0.5259575E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0639577 magnetization
Broyden mixing:
rms(total) = 0.16447E+00 rms(broyden)= 0.16445E+00
rms(prec ) = 0.22656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
2.1752 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3088.11587990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67014770
PAW double counting = 5558.40696760 -5496.90257494
entropy T*S EENTRO = 0.02899433
eigenvalues EBANDS = -596.25203378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28861409 eV
energy without entropy = -90.31760842 energy(sigma->0) = -90.29827887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9039818E-01 (-0.1253573E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0659694 magnetization
Broyden mixing:
rms(total) = 0.43028E-01 rms(broyden)= 0.43009E-01
rms(prec ) = 0.87873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
2.3686 1.0900 1.0900 1.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3104.48434959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65827259
PAW double counting = 5850.97070674 -5789.51725851
entropy T*S EENTRO = 0.02726876
eigenvalues EBANDS = -580.72862079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19821591 eV
energy without entropy = -90.22548467 energy(sigma->0) = -90.20730549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9551914E-02 (-0.3710567E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0573796 magnetization
Broyden mixing:
rms(total) = 0.30909E-01 rms(broyden)= 0.30897E-01
rms(prec ) = 0.57970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
2.2743 2.2743 0.9626 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3112.88300695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99291165
PAW double counting = 5869.09193164 -5807.65012216
entropy T*S EENTRO = 0.02760019
eigenvalues EBANDS = -572.64374325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18866399 eV
energy without entropy = -90.21626418 energy(sigma->0) = -90.19786405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4579467E-02 (-0.1653343E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0664526 magnetization
Broyden mixing:
rms(total) = 0.21951E-01 rms(broyden)= 0.21929E-01
rms(prec ) = 0.39277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.5258 2.2522 0.9908 0.9908 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3115.23568419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95242287
PAW double counting = 5789.47242198 -5727.98801520
entropy T*S EENTRO = 0.02976933
eigenvalues EBANDS = -570.29992316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19324346 eV
energy without entropy = -90.22301279 energy(sigma->0) = -90.20316657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1291374E-03 (-0.4911569E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0623384 magnetization
Broyden mixing:
rms(total) = 0.14371E-01 rms(broyden)= 0.14368E-01
rms(prec ) = 0.27521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
2.7231 2.7231 1.2069 1.2069 0.9686 0.9986 0.9986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3117.74845224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05225134
PAW double counting = 5811.96380389 -5750.48741321
entropy T*S EENTRO = 0.02932965
eigenvalues EBANDS = -567.87865693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19337260 eV
energy without entropy = -90.22270224 energy(sigma->0) = -90.20314915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4093363E-02 (-0.4441242E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0628789 magnetization
Broyden mixing:
rms(total) = 0.12064E-01 rms(broyden)= 0.12056E-01
rms(prec ) = 0.18979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
3.2914 2.2920 2.2920 1.1343 1.1343 0.9337 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3119.17699870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03778722
PAW double counting = 5787.20815675 -5725.71297425
entropy T*S EENTRO = 0.02918012
eigenvalues EBANDS = -566.45838198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19746596 eV
energy without entropy = -90.22664608 energy(sigma->0) = -90.20719266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2645812E-02 (-0.1543057E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0604700 magnetization
Broyden mixing:
rms(total) = 0.75791E-02 rms(broyden)= 0.75765E-02
rms(prec ) = 0.11837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
4.1990 2.5839 2.1081 1.1304 1.1304 1.1253 0.9276 0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3120.97881017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10299963
PAW double counting = 5810.18283315 -5748.69248439
entropy T*S EENTRO = 0.02933162
eigenvalues EBANDS = -564.71974651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20011177 eV
energy without entropy = -90.22944339 energy(sigma->0) = -90.20988898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2980819E-02 (-0.9131540E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0602658 magnetization
Broyden mixing:
rms(total) = 0.29014E-02 rms(broyden)= 0.28944E-02
rms(prec ) = 0.53283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
5.3047 2.7384 2.0761 1.6069 1.0188 1.0188 1.1077 1.1077 0.9842 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3121.39613272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09425939
PAW double counting = 5807.06379297 -5745.57507565
entropy T*S EENTRO = 0.02967427
eigenvalues EBANDS = -564.29537574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20309259 eV
energy without entropy = -90.23276686 energy(sigma->0) = -90.21298401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1873483E-02 (-0.2648844E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0605824 magnetization
Broyden mixing:
rms(total) = 0.28179E-02 rms(broyden)= 0.28173E-02
rms(prec ) = 0.41007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7960
5.8687 2.7491 2.3854 1.6837 1.0104 1.0104 1.0803 1.0803 1.0093 1.0093
0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3121.47689214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08895650
PAW double counting = 5804.94773919 -5743.45875081
entropy T*S EENTRO = 0.02965101
eigenvalues EBANDS = -564.21143472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20496607 eV
energy without entropy = -90.23461708 energy(sigma->0) = -90.21484974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8409928E-03 (-0.7296714E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0605871 magnetization
Broyden mixing:
rms(total) = 0.17431E-02 rms(broyden)= 0.17428E-02
rms(prec ) = 0.25746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
6.3375 2.8821 2.4810 1.7127 1.7127 1.0259 1.0259 1.1342 1.1342 0.9356
0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3121.57455025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09141659
PAW double counting = 5805.71918223 -5744.23062529
entropy T*S EENTRO = 0.02957517
eigenvalues EBANDS = -564.11657041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20580706 eV
energy without entropy = -90.23538224 energy(sigma->0) = -90.21566546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.7060283E-03 (-0.1193703E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0605254 magnetization
Broyden mixing:
rms(total) = 0.13129E-02 rms(broyden)= 0.13116E-02
rms(prec ) = 0.18126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8974
7.0727 3.4516 2.6077 2.1345 1.0429 1.0429 1.0354 1.0354 1.2003 0.9047
1.0278 1.0554 1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3121.52660734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08779112
PAW double counting = 5805.23043300 -5743.74142335
entropy T*S EENTRO = 0.02948849
eigenvalues EBANDS = -564.16195990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20651309 eV
energy without entropy = -90.23600158 energy(sigma->0) = -90.21634259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1654431E-03 (-0.1810599E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0606818 magnetization
Broyden mixing:
rms(total) = 0.67277E-03 rms(broyden)= 0.67240E-03
rms(prec ) = 0.89609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9144
7.4111 3.7777 2.6355 2.2234 1.4281 1.1301 1.1301 1.0492 1.0492 1.0963
1.0963 0.9176 0.9176 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3121.49114448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08509515
PAW double counting = 5804.40575432 -5742.91671510
entropy T*S EENTRO = 0.02954047
eigenvalues EBANDS = -564.19497379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20667854 eV
energy without entropy = -90.23621900 energy(sigma->0) = -90.21652536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.8932485E-04 (-0.1726440E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0607110 magnetization
Broyden mixing:
rms(total) = 0.36832E-03 rms(broyden)= 0.36776E-03
rms(prec ) = 0.50781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
7.6113 4.1572 2.6085 2.4227 1.7683 1.0952 1.0952 0.9930 0.9930 1.1162
1.1162 1.0786 1.0786 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3121.48882329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08478191
PAW double counting = 5804.57591370 -5743.08689663
entropy T*S EENTRO = 0.02955760
eigenvalues EBANDS = -564.19706604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20676786 eV
energy without entropy = -90.23632546 energy(sigma->0) = -90.21662039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.5419265E-04 (-0.5481205E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0606714 magnetization
Broyden mixing:
rms(total) = 0.18021E-03 rms(broyden)= 0.18015E-03
rms(prec ) = 0.25576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9453
7.7726 4.3881 2.6650 2.3739 2.1635 1.1673 1.1673 1.0292 1.0292 1.3754
1.1117 1.1117 0.9748 0.9748 0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3121.48204637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08486958
PAW double counting = 5804.94812379 -5743.45911972
entropy T*S EENTRO = 0.02954677
eigenvalues EBANDS = -564.20396100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20682205 eV
energy without entropy = -90.23636883 energy(sigma->0) = -90.21667098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2127151E-04 (-0.3641865E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0606270 magnetization
Broyden mixing:
rms(total) = 0.22068E-03 rms(broyden)= 0.22055E-03
rms(prec ) = 0.27993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9584
7.9034 4.7195 2.7286 2.7286 1.8933 1.8933 1.1014 1.1014 1.0041 1.0041
1.1184 1.1184 1.1290 1.1290 0.9588 0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3121.48595800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08528370
PAW double counting = 5805.17239927 -5743.68344983
entropy T*S EENTRO = 0.02953653
eigenvalues EBANDS = -564.20041989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20684333 eV
energy without entropy = -90.23637986 energy(sigma->0) = -90.21668884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.7858102E-05 (-0.1106683E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0606270 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.24061370
-Hartree energ DENC = -3121.48380451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08507257
PAW double counting = 5804.96173912 -5743.47276943
entropy T*S EENTRO = 0.02953950
eigenvalues EBANDS = -564.20239332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20685118 eV
energy without entropy = -90.23639068 energy(sigma->0) = -90.21669768
--------------------------------------------------------------------------------------------------------
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 -79.6230 2 -79.6790 3 -79.5324 4 -79.5898 5 -93.0427
6 -93.0394 7 -93.1223 8 -93.4531 9 -39.5331 10 -39.5996
11 -39.6838 12 -39.6800 13 -39.5851 14 -39.5577 15 -40.5082
16 -39.7129 17 -39.7990 18 -41.0019
E-fermi : -5.7021 XC(G=0): -2.5707 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2877 2.00000
2 -23.7189 2.00000
3 -23.7033 2.00000
4 -23.1089 2.00000
5 -14.3445 2.00000
6 -13.0932 2.00000
7 -13.0057 2.00000
8 -11.2275 2.00000
9 -10.6980 2.00000
10 -10.0955 2.00000
11 -9.5258 2.00000
12 -9.2179 2.00000
13 -9.1574 2.00000
14 -8.9895 2.00000
15 -8.4238 2.00000
16 -8.3215 2.00000
17 -7.9914 2.00000
18 -7.4719 2.00000
19 -7.3944 2.00000
20 -7.0176 2.00000
21 -6.9002 2.00000
22 -6.4739 2.00000
23 -6.1185 2.01216
24 -5.9535 2.07060
25 -5.8408 1.91511
26 0.0130 0.00000
27 0.2374 0.00000
28 0.4666 0.00000
29 0.6440 0.00000
30 0.7862 0.00000
31 1.3071 0.00000
32 1.3763 0.00000
33 1.5248 0.00000
34 1.6082 0.00000
35 1.6688 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2881 2.00000
2 -23.7194 2.00000
3 -23.7037 2.00000
4 -23.1094 2.00000
5 -14.3447 2.00000
6 -13.0936 2.00000
7 -13.0060 2.00000
8 -11.2281 2.00000
9 -10.6981 2.00000
10 -10.0951 2.00000
11 -9.5267 2.00000
12 -9.2190 2.00000
13 -9.1579 2.00000
14 -8.9895 2.00000
15 -8.4241 2.00000
16 -8.3224 2.00000
17 -7.9918 2.00000
18 -7.4727 2.00000
19 -7.3953 2.00000
20 -7.0193 2.00000
21 -6.9012 2.00000
22 -6.4741 2.00000
23 -6.1171 2.01245
24 -5.9551 2.07044
25 -5.8447 1.92864
26 0.1938 0.00000
27 0.2479 0.00000
28 0.4572 0.00000
29 0.6381 0.00000
30 0.7409 0.00000
31 0.9949 0.00000
32 1.3747 0.00000
33 1.4359 0.00000
34 1.5728 0.00000
35 1.7258 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2880 2.00000
2 -23.7194 2.00000
3 -23.7039 2.00000
4 -23.1093 2.00000
5 -14.3435 2.00000
6 -13.0972 2.00000
7 -13.0059 2.00000
8 -11.2207 2.00000
9 -10.6953 2.00000
10 -10.1026 2.00000
11 -9.5331 2.00000
12 -9.2262 2.00000
13 -9.1564 2.00000
14 -8.9906 2.00000
15 -8.4241 2.00000
16 -8.3024 2.00000
17 -8.0013 2.00000
18 -7.4609 2.00000
19 -7.3928 2.00000
20 -7.0205 2.00000
21 -6.8972 2.00000
22 -6.4812 2.00000
23 -6.1194 2.01197
24 -5.9696 2.06758
25 -5.8380 1.90495
26 0.0963 0.00000
27 0.3655 0.00000
28 0.4354 0.00000
29 0.5845 0.00000
30 0.9453 0.00000
31 1.1942 0.00000
32 1.2746 0.00000
33 1.3673 0.00000
34 1.5530 0.00000
35 1.7001 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2880 2.00000
2 -23.7195 2.00000
3 -23.7038 2.00000
4 -23.1093 2.00000
5 -14.3447 2.00000
6 -13.0935 2.00000
7 -13.0059 2.00000
8 -11.2280 2.00000
9 -10.6984 2.00000
10 -10.0959 2.00000
11 -9.5261 2.00000
12 -9.2184 2.00000
13 -9.1587 2.00000
14 -8.9898 2.00000
15 -8.4233 2.00000
16 -8.3219 2.00000
17 -7.9927 2.00000
18 -7.4727 2.00000
19 -7.3954 2.00000
20 -7.0187 2.00000
21 -6.8990 2.00000
22 -6.4749 2.00000
23 -6.1206 2.01171
24 -5.9539 2.07056
25 -5.8429 1.92252
26 0.2049 0.00000
27 0.2130 0.00000
28 0.4628 0.00000
29 0.6022 0.00000
30 0.8104 0.00000
31 0.8800 0.00000
32 1.4032 0.00000
33 1.5326 0.00000
34 1.6756 0.00000
35 1.7329 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2881 2.00000
2 -23.7194 2.00000
3 -23.7038 2.00000
4 -23.1093 2.00000
5 -14.3435 2.00000
6 -13.0975 2.00000
7 -13.0059 2.00000
8 -11.2207 2.00000
9 -10.6947 2.00000
10 -10.1019 2.00000
11 -9.5336 2.00000
12 -9.2266 2.00000
13 -9.1566 2.00000
14 -8.9902 2.00000
15 -8.4238 2.00000
16 -8.3027 2.00000
17 -8.0011 2.00000
18 -7.4609 2.00000
19 -7.3928 2.00000
20 -7.0213 2.00000
21 -6.8976 2.00000
22 -6.4805 2.00000
23 -6.1175 2.01237
24 -5.9698 2.06751
25 -5.8413 1.91703
26 0.2778 0.00000
27 0.3519 0.00000
28 0.5077 0.00000
29 0.6465 0.00000
30 0.8322 0.00000
31 0.9140 0.00000
32 1.2670 0.00000
33 1.4331 0.00000
34 1.4437 0.00000
35 1.5710 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2879 2.00000
2 -23.7194 2.00000
3 -23.7039 2.00000
4 -23.1092 2.00000
5 -14.3436 2.00000
6 -13.0973 2.00000
7 -13.0058 2.00000
8 -11.2207 2.00000
9 -10.6950 2.00000
10 -10.1027 2.00000
11 -9.5329 2.00000
12 -9.2260 2.00000
13 -9.1576 2.00000
14 -8.9907 2.00000
15 -8.4230 2.00000
16 -8.3022 2.00000
17 -8.0020 2.00000
18 -7.4607 2.00000
19 -7.3929 2.00000
20 -7.0205 2.00000
21 -6.8954 2.00000
22 -6.4812 2.00000
23 -6.1207 2.01170
24 -5.9690 2.06773
25 -5.8393 1.90978
26 0.2244 0.00000
27 0.3208 0.00000
28 0.5287 0.00000
29 0.5961 0.00000
30 0.9313 0.00000
31 0.9755 0.00000
32 1.2035 0.00000
33 1.3858 0.00000
34 1.5303 0.00000
35 1.6418 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2881 2.00000
2 -23.7193 2.00000
3 -23.7038 2.00000
4 -23.1093 2.00000
5 -14.3448 2.00000
6 -13.0936 2.00000
7 -13.0060 2.00000
8 -11.2281 2.00000
9 -10.6978 2.00000
10 -10.0951 2.00000
11 -9.5267 2.00000
12 -9.2189 2.00000
13 -9.1590 2.00000
14 -8.9894 2.00000
15 -8.4229 2.00000
16 -8.3223 2.00000
17 -7.9927 2.00000
18 -7.4728 2.00000
19 -7.3954 2.00000
20 -7.0192 2.00000
21 -6.8995 2.00000
22 -6.4743 2.00000
23 -6.1183 2.01219
24 -5.9546 2.07050
25 -5.8459 1.93291
26 0.1872 0.00000
27 0.3433 0.00000
28 0.5285 0.00000
29 0.6339 0.00000
30 0.7971 0.00000
31 0.9774 0.00000
32 1.2634 0.00000
33 1.3880 0.00000
34 1.5055 0.00000
35 1.5743 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2876 2.00000
2 -23.7190 2.00000
3 -23.7035 2.00000
4 -23.1089 2.00000
5 -14.3434 2.00000
6 -13.0972 2.00000
7 -13.0056 2.00000
8 -11.2202 2.00000
9 -10.6943 2.00000
10 -10.1017 2.00000
11 -9.5331 2.00000
12 -9.2261 2.00000
13 -9.1575 2.00000
14 -8.9897 2.00000
15 -8.4224 2.00000
16 -8.3023 2.00000
17 -8.0014 2.00000
18 -7.4602 2.00000
19 -7.3924 2.00000
20 -7.0206 2.00000
21 -6.8955 2.00000
22 -6.4801 2.00000
23 -6.1184 2.01217
24 -5.9684 2.06788
25 -5.8420 1.91953
26 0.2815 0.00000
27 0.4043 0.00000
28 0.5590 0.00000
29 0.6303 0.00000
30 0.9316 0.00000
31 1.0183 0.00000
32 1.2323 0.00000
33 1.2451 0.00000
34 1.4584 0.00000
35 1.5719 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
13.667 -16.745 -0.050 -0.023 0.006 0.063 0.029 -0.008
-16.745 20.546 0.063 0.029 -0.008 -0.080 -0.037 0.010
-0.050 0.063 -10.244 0.011 -0.039 12.653 -0.014 0.052
-0.023 0.029 0.011 -10.238 0.058 -0.014 12.644 -0.078
0.006 -0.008 -0.039 0.058 -10.328 0.052 -0.078 12.765
0.063 -0.080 12.653 -0.014 0.052 -15.547 0.019 -0.070
0.029 -0.037 -0.014 12.644 -0.078 0.019 -15.536 0.104
-0.008 0.010 0.052 -0.078 12.765 -0.070 0.104 -15.699
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.175 0.078 -0.020 0.071 0.032 -0.008
0.569 0.141 0.162 0.075 -0.020 0.033 0.015 -0.004
0.175 0.162 2.281 -0.025 0.078 0.290 -0.015 0.054
0.078 0.075 -0.025 2.287 -0.116 -0.015 0.285 -0.080
-0.020 -0.020 0.078 -0.116 2.441 0.054 -0.080 0.404
0.071 0.033 0.290 -0.015 0.054 0.042 -0.005 0.015
0.032 0.015 -0.015 0.285 -0.080 -0.005 0.041 -0.022
-0.008 -0.004 0.054 -0.080 0.404 0.015 -0.022 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 16.31863 1304.20208 -168.28224 -67.11236 -50.85950 -734.83093
Hartree 749.41617 1731.32021 640.74741 -51.88526 -38.40746 -483.36996
E(xc) -204.63982 -203.91044 -204.89554 -0.15261 -0.18645 -0.62668
Local -1345.03349 -3592.61309 -1061.65614 118.27742 87.24277 1196.77660
n-local 13.34677 13.75369 16.08195 1.15772 1.27743 -0.43631
augment 7.76782 7.03853 7.76125 -0.13057 -0.16784 0.76797
Kinetic 751.37079 734.54056 757.90281 -2.31467 -0.02470 23.21804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9200670 1.8646006 -4.8074363 -2.1603363 -1.1257591 1.4987352
in kB -6.2806425 2.9874208 -7.7023655 -3.4612418 -1.8036657 2.4012395
external PRESSURE = -3.6651957 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
-----------------------------------------------------------------------------------------------
-.400E+02 0.205E+03 0.715E+02 0.424E+02 -.226E+03 -.809E+02 -.250E+01 0.204E+02 0.954E+01 -.133E-03 -.149E-03 0.230E-03
-.101E+03 -.367E+02 0.171E+03 0.974E+02 0.372E+02 -.188E+03 0.397E+01 -.546E+00 0.174E+02 0.121E-03 -.671E-05 -.414E-03
0.621E+02 0.719E+02 -.189E+03 -.540E+02 -.783E+02 0.205E+03 -.820E+01 0.616E+01 -.165E+02 -.728E-05 -.140E-03 0.279E-03
0.862E+02 -.146E+03 -.151E+02 -.939E+02 0.154E+03 0.955E+01 0.813E+01 -.834E+01 0.533E+01 -.245E-03 0.208E-03 0.220E-03
0.123E+03 0.141E+03 -.936E+01 -.125E+03 -.144E+03 0.101E+02 0.228E+01 0.241E+01 -.503E+00 -.324E-03 0.156E-03 0.431E-03
-.178E+03 0.709E+02 0.402E+02 0.181E+03 -.712E+02 -.404E+02 -.289E+01 0.275E-01 0.234E+00 0.162E-03 0.700E-03 -.269E-03
0.115E+03 -.825E+02 -.146E+03 -.116E+03 0.828E+02 0.148E+03 0.133E+01 -.220E+00 -.236E+01 -.740E-04 -.239E-03 0.197E-03
-.729E+02 -.159E+03 0.597E+02 0.801E+02 0.160E+03 -.612E+02 -.738E+01 -.665E+00 0.190E+01 0.219E-03 -.400E-03 -.209E-03
0.110E+02 0.423E+02 -.299E+02 -.110E+02 -.450E+02 0.318E+02 0.229E-01 0.252E+01 -.204E+01 -.226E-04 -.296E-04 0.114E-04
0.464E+02 0.147E+02 0.267E+02 -.488E+02 -.146E+02 -.285E+02 0.246E+01 -.124E+00 0.192E+01 -.368E-04 0.385E-05 0.271E-04
-.331E+02 0.229E+02 0.396E+02 0.346E+02 -.242E+02 -.424E+02 -.140E+01 0.133E+01 0.262E+01 0.540E-04 -.792E-05 -.712E-04
-.470E+02 0.527E+01 -.285E+02 0.491E+02 -.504E+01 0.309E+02 -.205E+01 -.321E+00 -.235E+01 0.670E-04 0.340E-04 0.453E-04
0.508E+02 -.128E+02 -.128E+02 -.535E+02 0.131E+02 0.126E+02 0.304E+01 -.389E+00 -.729E-03 -.561E-04 -.392E-05 0.424E-04
-.469E+01 -.216E+02 -.491E+02 0.579E+01 0.226E+02 0.515E+02 -.109E+01 -.111E+01 -.269E+01 0.163E-05 0.191E-04 0.511E-04
0.431E+01 -.396E+02 0.275E+02 -.306E+01 0.427E+02 -.302E+02 -.198E+01 -.275E+01 0.302E+01 -.136E-05 0.433E-04 0.235E-04
-.877E+01 -.297E+02 0.451E+02 0.859E+01 0.308E+02 -.475E+02 -.269E+00 -.120E+01 0.280E+01 0.353E-04 0.201E-04 -.721E-04
-.404E+02 -.327E+02 -.191E+02 0.425E+02 0.341E+02 0.209E+02 -.213E+01 -.147E+01 -.181E+01 0.359E-04 0.317E-04 0.291E-04
0.332E+02 -.323E+02 0.386E+01 -.355E+02 0.311E+02 -.155E+01 0.254E+01 0.247E+01 -.309E+01 -.205E-04 0.541E-04 0.246E-04
-----------------------------------------------------------------------------------------------
0.612E+01 -.181E+02 -.135E+02 0.284E-13 -.711E-14 0.411E-13 -.611E+01 0.182E+02 0.135E+02 -.224E-03 0.294E-03 0.576E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69936 2.20444 4.82470 -0.064071 -0.016823 0.094960
5.38175 4.67937 4.05161 0.317964 -0.054044 -0.082196
3.32769 3.59026 6.70851 -0.137277 -0.267616 0.116953
3.65961 5.92904 5.55526 0.377907 -0.233699 -0.205996
3.31510 2.27295 5.71476 -0.045744 0.119139 0.270167
5.94356 3.19927 4.42564 0.081421 -0.275132 0.041441
2.94613 5.17635 6.83659 0.112387 0.067539 -0.047049
4.98120 6.19936 4.51613 -0.166819 -0.451093 0.382622
3.29589 1.10889 6.62507 -0.055221 -0.207938 -0.072396
2.13527 2.33464 4.79668 0.119905 -0.025690 0.052049
6.58517 2.60246 3.23730 0.093437 -0.029726 -0.141926
6.91383 3.34631 5.54722 -0.008630 -0.087308 0.090412
1.45164 5.37293 6.81358 0.327582 -0.012806 -0.185469
3.48258 5.71425 8.13199 0.011411 -0.114605 -0.252122
3.66837 7.86255 4.24220 -0.727223 0.318904 0.300734
5.04633 6.83006 3.14519 -0.457541 -0.025365 0.404011
5.98826 6.88736 5.37181 0.022683 -0.033920 0.001174
3.27910 7.41470 4.76634 0.197829 1.330182 -0.767371
-----------------------------------------------------------------------------------
total drift: 0.009733 0.008723 -0.021717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2068511835 eV
energy without entropy= -90.2363906816 energy(sigma->0) = -90.21669768
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.968 0.005 4.213
2 1.237 2.983 0.005 4.226
3 1.236 2.977 0.005 4.218
4 1.235 2.969 0.004 4.208
5 0.673 0.954 0.302 1.929
6 0.674 0.970 0.315 1.959
7 0.669 0.947 0.305 1.921
8 0.666 0.916 0.290 1.872
9 0.154 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.157 0.001 0.000 0.159
16 0.149 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.14 15.69 1.23 26.07
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 161.828
User time (sec): 161.004
System time (sec): 0.824
Elapsed time (sec): 162.015
Maximum memory used (kb): 895028.
Average memory used (kb): N/A
Minor page faults: 135026
Major page faults: 0
Voluntary context switches: 3799