iterations/neb0_image02_iter209_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 06:14:44
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 0.461 0.258 0.491- 6 1.63 5 1.64
2 0.529 0.489 0.368- 6 1.64 8 1.64
3 0.316 0.359 0.697- 5 1.64 7 1.65
4 0.265 0.612 0.603- 18 0.95 7 1.66
5 0.328 0.239 0.584- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.346 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.248 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.556 0.651 0.359- 15 1.49 16 1.50 17 1.50 2 1.64
9 0.341 0.110 0.656- 5 1.49
10 0.208 0.241 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.683 0.377 0.536- 6 1.49
13 0.101 0.489 0.744- 7 1.48
14 0.314 0.555 0.852- 7 1.49
15 0.431 0.717 0.314- 8 1.49
16 0.667 0.681 0.263- 8 1.50
17 0.593 0.705 0.494- 8 1.50
18 0.340 0.670 0.597- 4 0.95
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)
0.461361240 0.258352030 0.491274550
0.529147970 0.488765480 0.368120820
0.315702130 0.358646840 0.696612760
0.265302920 0.611682930 0.602684280
0.327778040 0.239482690 0.584341010
0.584238900 0.346427530 0.429372110
0.247613480 0.505151060 0.728983560
0.556334000 0.650723780 0.359164970
0.341127260 0.109773760 0.656131770
0.208373910 0.241170630 0.495156220
0.643519080 0.268240190 0.318506030
0.683398180 0.376561880 0.536085800
0.100888750 0.489481440 0.744300630
0.314243370 0.554760600 0.852139000
0.430944540 0.717347870 0.314040710
0.666769280 0.680643730 0.262814560
0.593347330 0.704889220 0.494428570
0.339995790 0.670416320 0.596900710
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)
0.46136124 0.25835203 0.49127455
0.52914797 0.48876548 0.36812082
0.31570213 0.35864684 0.69661276
0.26530292 0.61168293 0.60268428
0.32777804 0.23948269 0.58434101
0.58423890 0.34642753 0.42937211
0.24761348 0.50515106 0.72898356
0.55633400 0.65072378 0.35916497
0.34112726 0.10977376 0.65613177
0.20837391 0.24117063 0.49515622
0.64351908 0.26824019 0.31850603
0.68339818 0.37656188 0.53608580
0.10088875 0.48948144 0.74430063
0.31424337 0.55476060 0.85213900
0.43094454 0.71734787 0.31404071
0.66676928 0.68064373 0.26281456
0.59334733 0.70488922 0.49442857
0.33999579 0.67041632 0.59690071
position of ions in cartesian coordinates (Angst):
4.61361240 2.58352030 4.91274550
5.29147970 4.88765480 3.68120820
3.15702130 3.58646840 6.96612760
2.65302920 6.11682930 6.02684280
3.27778040 2.39482690 5.84341010
5.84238900 3.46427530 4.29372110
2.47613480 5.05151060 7.28983560
5.56334000 6.50723780 3.59164970
3.41127260 1.09773760 6.56131770
2.08373910 2.41170630 4.95156220
6.43519080 2.68240190 3.18506030
6.83398180 3.76561880 5.36085800
1.00888750 4.89481440 7.44300630
3.14243370 5.54760600 8.52139000
4.30944540 7.17347870 3.14040710
6.66769280 6.80643730 2.62814560
5.93347330 7.04889220 4.94428570
3.39995790 6.70416320 5.96900710
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
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) : 0.3638180E+03 (-0.1433362E+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 = 851.94012585
-Hartree energ DENC = -2645.76814756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84833746
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01363021
eigenvalues EBANDS = -274.94075930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.81800465 eV
energy without entropy = 363.80437444 energy(sigma->0) = 363.81346125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3631141E+03 (-0.3525433E+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 = 851.94012585
-Hartree energ DENC = -2645.76814756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84833746
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00251412
eigenvalues EBANDS = -638.04372102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.70392684 eV
energy without entropy = 0.70141272 energy(sigma->0) = 0.70308880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9638579E+02 (-0.9605534E+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 = 851.94012585
-Hartree energ DENC = -2645.76814756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84833746
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02244025
eigenvalues EBANDS = -734.44943785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68186387 eV
energy without entropy = -95.70430411 energy(sigma->0) = -95.68934395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4574456E+01 (-0.4563465E+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 = 851.94012585
-Hartree energ DENC = -2645.76814756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84833746
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02847381
eigenvalues EBANDS = -739.02992753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25631998 eV
energy without entropy = -100.28479378 energy(sigma->0) = -100.26581125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9037048E-01 (-0.9033174E-01)
number of electron 50.0000084 magnetization
augmentation part 2.6769371 magnetization
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+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 = 851.94012585
-Hartree energ DENC = -2645.76814756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84833746
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02809523
eigenvalues EBANDS = -739.11991942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34669045 eV
energy without entropy = -100.37478568 energy(sigma->0) = -100.35605553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8682860E+01 (-0.3100135E+01)
number of electron 50.0000071 magnetization
augmentation part 2.1144972 magnetization
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2749.11251760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63930120
PAW double counting = 3104.39151526 -3042.81250910
entropy T*S EENTRO = 0.02359817
eigenvalues EBANDS = -632.36849547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66383049 eV
energy without entropy = -91.68742867 energy(sigma->0) = -91.67169655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8163654E+00 (-0.1851673E+00)
number of electron 50.0000070 magnetization
augmentation part 2.0249904 magnetization
Broyden mixing:
rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00
rms(prec ) = 0.59049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
1.1494 1.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2775.57436093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74800627
PAW double counting = 4736.41253522 -4674.94816350
entropy T*S EENTRO = 0.02206647
eigenvalues EBANDS = -607.08282563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84746504 eV
energy without entropy = -90.86953152 energy(sigma->0) = -90.85482053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3802232E+00 (-0.5457892E-01)
number of electron 50.0000071 magnetization
augmentation part 2.0485295 magnetization
Broyden mixing:
rms(total) = 0.17044E+00 rms(broyden)= 0.17043E+00
rms(prec ) = 0.23133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2009 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2790.25750325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96834318
PAW double counting = 5436.66342595 -5375.19950838
entropy T*S EENTRO = 0.02110272
eigenvalues EBANDS = -593.23837908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46724182 eV
energy without entropy = -90.48834453 energy(sigma->0) = -90.47427605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8686364E-01 (-0.1384261E-01)
number of electron 50.0000072 magnetization
augmentation part 2.0522029 magnetization
Broyden mixing:
rms(total) = 0.42739E-01 rms(broyden)= 0.42716E-01
rms(prec ) = 0.84887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.3990 1.1081 1.1081 1.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2806.33227053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01219276
PAW double counting = 5748.93555318 -5687.52789213
entropy T*S EENTRO = 0.02073463
eigenvalues EBANDS = -578.06397313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38037818 eV
energy without entropy = -90.40111281 energy(sigma->0) = -90.38728972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5092534E-02 (-0.4947530E-02)
number of electron 50.0000071 magnetization
augmentation part 2.0411845 magnetization
Broyden mixing:
rms(total) = 0.32989E-01 rms(broyden)= 0.32975E-01
rms(prec ) = 0.54821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
2.2696 2.2696 0.9329 1.1351 1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2815.22628107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39171717
PAW double counting = 5787.30188986 -5725.91008006
entropy T*S EENTRO = 0.02039039
eigenvalues EBANDS = -569.52819897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37528564 eV
energy without entropy = -90.39567603 energy(sigma->0) = -90.38208244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3882584E-02 (-0.8568590E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0449088 magnetization
Broyden mixing:
rms(total) = 0.11737E-01 rms(broyden)= 0.11734E-01
rms(prec ) = 0.30735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
2.6642 2.0363 1.0292 1.1551 1.2061 1.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2815.70645464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30913967
PAW double counting = 5727.64015596 -5666.21099089
entropy T*S EENTRO = 0.02031028
eigenvalues EBANDS = -569.00660566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37916823 eV
energy without entropy = -90.39947851 energy(sigma->0) = -90.38593832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2875639E-02 (-0.6375404E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0481060 magnetization
Broyden mixing:
rms(total) = 0.13418E-01 rms(broyden)= 0.13411E-01
rms(prec ) = 0.23730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.6354 2.6354 0.9714 1.1458 1.1458 1.0316 1.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2818.25040315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39179644
PAW double counting = 5732.02627744 -5670.58776569
entropy T*S EENTRO = 0.02007260
eigenvalues EBANDS = -566.55729854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38204387 eV
energy without entropy = -90.40211646 energy(sigma->0) = -90.38873473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2553406E-02 (-0.1893313E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0460277 magnetization
Broyden mixing:
rms(total) = 0.81812E-02 rms(broyden)= 0.81789E-02
rms(prec ) = 0.15204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
3.3684 2.5011 2.1095 0.9350 1.0884 1.0884 1.0587 1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2819.23964343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38860915
PAW double counting = 5716.74914812 -5655.30837681
entropy T*S EENTRO = 0.02006687
eigenvalues EBANDS = -565.56967822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38459727 eV
energy without entropy = -90.40466414 energy(sigma->0) = -90.39128623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3294082E-02 (-0.1406523E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0447392 magnetization
Broyden mixing:
rms(total) = 0.71625E-02 rms(broyden)= 0.71602E-02
rms(prec ) = 0.10363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
4.3104 2.4372 2.4372 1.1652 1.1652 1.0690 0.8951 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2820.79679127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43168873
PAW double counting = 5727.97864118 -5666.53766829
entropy T*S EENTRO = 0.01995725
eigenvalues EBANDS = -564.05899601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38789135 eV
energy without entropy = -90.40784861 energy(sigma->0) = -90.39454377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1734276E-02 (-0.2920225E-04)
number of electron 50.0000071 magnetization
augmentation part 2.0440400 magnetization
Broyden mixing:
rms(total) = 0.52829E-02 rms(broyden)= 0.52822E-02
rms(prec ) = 0.75558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7929
5.2221 2.6913 2.3281 1.4686 1.0638 1.0638 1.1015 1.1015 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2821.24137559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44143371
PAW double counting = 5728.82569124 -5667.38664923
entropy T*S EENTRO = 0.01990786
eigenvalues EBANDS = -563.62391067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38962563 eV
energy without entropy = -90.40953349 energy(sigma->0) = -90.39626158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1512445E-02 (-0.1126012E-03)
number of electron 50.0000071 magnetization
augmentation part 2.0464757 magnetization
Broyden mixing:
rms(total) = 0.42763E-02 rms(broyden)= 0.42706E-02
rms(prec ) = 0.57881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8466
5.9417 2.8036 2.5778 1.7873 1.0329 1.0329 1.1410 1.1410 1.0117 0.9643
0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2821.06678687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42000118
PAW double counting = 5721.29477055 -5659.85094718
entropy T*S EENTRO = 0.01991192
eigenvalues EBANDS = -563.78336474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39113807 eV
energy without entropy = -90.41105000 energy(sigma->0) = -90.39777538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6491554E-03 (-0.1740898E-04)
number of electron 50.0000071 magnetization
augmentation part 2.0460352 magnetization
Broyden mixing:
rms(total) = 0.26777E-02 rms(broyden)= 0.26774E-02
rms(prec ) = 0.33194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
6.1476 2.8915 2.3013 2.1477 1.0502 1.0502 1.1708 1.1708 1.0036 1.0036
0.9601 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2821.18490236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42370642
PAW double counting = 5724.52768975 -5663.08587698
entropy T*S EENTRO = 0.01993302
eigenvalues EBANDS = -563.66761412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39178723 eV
energy without entropy = -90.41172025 energy(sigma->0) = -90.39843157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2763281E-03 (-0.6753039E-05)
number of electron 50.0000071 magnetization
augmentation part 2.0459231 magnetization
Broyden mixing:
rms(total) = 0.12403E-02 rms(broyden)= 0.12397E-02
rms(prec ) = 0.16781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9473
7.0276 3.5538 2.5558 2.2896 1.5691 1.0679 1.0679 1.1566 1.1566 1.0348
1.0348 0.9000 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2821.12367847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41955127
PAW double counting = 5724.91706873 -5663.47467806
entropy T*S EENTRO = 0.01990950
eigenvalues EBANDS = -563.72551358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39206356 eV
energy without entropy = -90.41197306 energy(sigma->0) = -90.39870006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1919526E-03 (-0.5737779E-05)
number of electron 50.0000071 magnetization
augmentation part 2.0453927 magnetization
Broyden mixing:
rms(total) = 0.75077E-03 rms(broyden)= 0.74932E-03
rms(prec ) = 0.96962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
7.2581 3.9355 2.5998 2.2046 1.5160 1.0706 1.0706 1.1010 1.1010 1.1194
1.1194 0.9601 0.9029 0.7578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2821.17539699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42278902
PAW double counting = 5727.78324805 -5666.34173707
entropy T*S EENTRO = 0.01990358
eigenvalues EBANDS = -563.67633915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39225551 eV
energy without entropy = -90.41215910 energy(sigma->0) = -90.39889004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2195840E-04 (-0.5808691E-06)
number of electron 50.0000071 magnetization
augmentation part 2.0454163 magnetization
Broyden mixing:
rms(total) = 0.64538E-03 rms(broyden)= 0.64531E-03
rms(prec ) = 0.82349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9202
7.4494 4.0086 2.5534 2.1594 1.0888 1.0888 1.2278 1.2278 1.4752 1.4752
1.3697 1.1247 0.8872 0.8334 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2821.16576503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42219269
PAW double counting = 5727.15394199 -5665.71228247
entropy T*S EENTRO = 0.01991529
eigenvalues EBANDS = -563.68555699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39227747 eV
energy without entropy = -90.41219276 energy(sigma->0) = -90.39891590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.5451739E-04 (-0.1224643E-05)
number of electron 50.0000071 magnetization
augmentation part 2.0455067 magnetization
Broyden mixing:
rms(total) = 0.35278E-03 rms(broyden)= 0.35249E-03
rms(prec ) = 0.45141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9460
7.7030 4.3252 2.7126 2.7126 2.1457 1.5561 1.0869 1.0869 1.0191 1.0191
1.1129 1.1129 0.9057 0.9057 0.9017 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2821.14893386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42164917
PAW double counting = 5725.85814790 -5664.41626723
entropy T*S EENTRO = 0.01992705
eigenvalues EBANDS = -563.70213206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39233199 eV
energy without entropy = -90.41225904 energy(sigma->0) = -90.39897434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1009519E-04 (-0.4478812E-06)
number of electron 50.0000071 magnetization
augmentation part 2.0455514 magnetization
Broyden mixing:
rms(total) = 0.28132E-03 rms(broyden)= 0.28118E-03
rms(prec ) = 0.35126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9285
7.7458 4.7241 2.7537 2.7537 2.1010 1.5881 1.1545 1.1545 1.0550 1.0550
1.1338 1.1338 0.9292 0.9292 0.9132 0.9132 0.7467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2821.14343978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42142868
PAW double counting = 5725.84642536 -5664.40443546
entropy T*S EENTRO = 0.01991569
eigenvalues EBANDS = -563.70751361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39234208 eV
energy without entropy = -90.41225777 energy(sigma->0) = -90.39898064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1787630E-05 (-0.1775702E-06)
number of electron 50.0000071 magnetization
augmentation part 2.0455514 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.94012585
-Hartree energ DENC = -2821.14329058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42141819
PAW double counting = 5726.06006716 -5664.61805296
entropy T*S EENTRO = 0.01990819
eigenvalues EBANDS = -563.70767091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39234387 eV
energy without entropy = -90.41225206 energy(sigma->0) = -90.39897993
--------------------------------------------------------------------------------------------------------
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 -79.7296 2 -79.6868 3 -79.6403 4 -79.6194 5 -93.1124
6 -93.1132 7 -92.9892 8 -92.8281 9 -39.6624 10 -39.6254
11 -39.6590 12 -39.6705 13 -39.5986 14 -39.6580 15 -39.7637
16 -39.7612 17 -39.7976 18 -44.1964
E-fermi : -5.8104 XC(G=0): -2.6696 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2294 2.00000
2 -24.0324 2.00000
3 -23.6837 2.00000
4 -23.3694 2.00000
5 -14.1140 2.00000
6 -13.3824 2.00000
7 -12.6720 2.00000
8 -11.6402 2.00000
9 -10.5602 2.00000
10 -9.7465 2.00000
11 -9.4717 2.00000
12 -9.2882 2.00000
13 -9.0169 2.00000
14 -8.6136 2.00000
15 -8.4655 2.00000
16 -8.1819 2.00000
17 -7.9387 2.00000
18 -7.6561 2.00000
19 -7.1436 2.00000
20 -6.8205 2.00000
21 -6.6924 2.00000
22 -6.5276 2.00000
23 -6.4665 2.00004
24 -6.1625 2.03201
25 -5.9647 1.96456
26 -0.0606 0.00000
27 0.0982 0.00000
28 0.5383 0.00000
29 0.6003 0.00000
30 0.7136 0.00000
31 1.1184 0.00000
32 1.4015 0.00000
33 1.5021 0.00000
34 1.5375 0.00000
35 1.7122 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2299 2.00000
2 -24.0329 2.00000
3 -23.6842 2.00000
4 -23.3698 2.00000
5 -14.1143 2.00000
6 -13.3828 2.00000
7 -12.6725 2.00000
8 -11.6405 2.00000
9 -10.5597 2.00000
10 -9.7464 2.00000
11 -9.4741 2.00000
12 -9.2885 2.00000
13 -9.0165 2.00000
14 -8.6141 2.00000
15 -8.4655 2.00000
16 -8.1815 2.00000
17 -7.9395 2.00000
18 -7.6569 2.00000
19 -7.1463 2.00000
20 -6.8218 2.00000
21 -6.6931 2.00000
22 -6.5276 2.00000
23 -6.4697 2.00003
24 -6.1562 2.03460
25 -5.9710 1.98151
26 -0.0082 0.00000
27 0.1637 0.00000
28 0.5439 0.00000
29 0.6396 0.00000
30 0.7582 0.00000
31 0.8828 0.00000
32 1.2614 0.00000
33 1.4306 0.00000
34 1.6245 0.00000
35 1.7244 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2299 2.00000
2 -24.0329 2.00000
3 -23.6842 2.00000
4 -23.3699 2.00000
5 -14.1138 2.00000
6 -13.3826 2.00000
7 -12.6736 2.00000
8 -11.6407 2.00000
9 -10.5576 2.00000
10 -9.7474 2.00000
11 -9.4725 2.00000
12 -9.2904 2.00000
13 -9.0168 2.00000
14 -8.6132 2.00000
15 -8.4667 2.00000
16 -8.1837 2.00000
17 -7.9418 2.00000
18 -7.6549 2.00000
19 -7.1437 2.00000
20 -6.8211 2.00000
21 -6.6950 2.00000
22 -6.5314 2.00000
23 -6.4643 2.00004
24 -6.1634 2.03163
25 -5.9606 1.95282
26 -0.0388 0.00000
27 0.1575 0.00000
28 0.5104 0.00000
29 0.6207 0.00000
30 0.8679 0.00000
31 1.0140 0.00000
32 1.0606 0.00000
33 1.4344 0.00000
34 1.5797 0.00000
35 1.6756 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2298 2.00000
2 -24.0329 2.00000
3 -23.6842 2.00000
4 -23.3698 2.00000
5 -14.1143 2.00000
6 -13.3825 2.00000
7 -12.6725 2.00000
8 -11.6408 2.00000
9 -10.5601 2.00000
10 -9.7471 2.00000
11 -9.4724 2.00000
12 -9.2895 2.00000
13 -9.0163 2.00000
14 -8.6133 2.00000
15 -8.4658 2.00000
16 -8.1832 2.00000
17 -7.9398 2.00000
18 -7.6565 2.00000
19 -7.1454 2.00000
20 -6.8190 2.00000
21 -6.6930 2.00000
22 -6.5275 2.00000
23 -6.4691 2.00003
24 -6.1635 2.03159
25 -5.9654 1.96651
26 -0.0110 0.00000
27 0.1630 0.00000
28 0.5091 0.00000
29 0.6049 0.00000
30 0.7491 0.00000
31 1.0077 0.00000
32 1.1917 0.00000
33 1.4416 0.00000
34 1.5641 0.00000
35 1.6666 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2299 2.00000
2 -24.0329 2.00000
3 -23.6842 2.00000
4 -23.3699 2.00000
5 -14.1139 2.00000
6 -13.3826 2.00000
7 -12.6736 2.00000
8 -11.6406 2.00000
9 -10.5569 2.00000
10 -9.7468 2.00000
11 -9.4746 2.00000
12 -9.2902 2.00000
13 -9.0159 2.00000
14 -8.6132 2.00000
15 -8.4665 2.00000
16 -8.1830 2.00000
17 -7.9420 2.00000
18 -7.6549 2.00000
19 -7.1459 2.00000
20 -6.8215 2.00000
21 -6.6949 2.00000
22 -6.5304 2.00000
23 -6.4664 2.00004
24 -6.1564 2.03452
25 -5.9661 1.96853
26 0.0079 0.00000
27 0.1928 0.00000
28 0.5604 0.00000
29 0.6813 0.00000
30 0.8157 0.00000
31 0.9653 0.00000
32 1.1657 0.00000
33 1.3059 0.00000
34 1.4876 0.00000
35 1.5988 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2299 2.00000
2 -24.0328 2.00000
3 -23.6842 2.00000
4 -23.3699 2.00000
5 -14.1139 2.00000
6 -13.3823 2.00000
7 -12.6737 2.00000
8 -11.6409 2.00000
9 -10.5572 2.00000
10 -9.7475 2.00000
11 -9.4728 2.00000
12 -9.2912 2.00000
13 -9.0155 2.00000
14 -8.6123 2.00000
15 -8.4667 2.00000
16 -8.1846 2.00000
17 -7.9423 2.00000
18 -7.6547 2.00000
19 -7.1448 2.00000
20 -6.8187 2.00000
21 -6.6948 2.00000
22 -6.5306 2.00000
23 -6.4662 2.00004
24 -6.1639 2.03143
25 -5.9605 1.95233
26 -0.0110 0.00000
27 0.1991 0.00000
28 0.5533 0.00000
29 0.6426 0.00000
30 0.8192 0.00000
31 1.0154 0.00000
32 1.1362 0.00000
33 1.2609 0.00000
34 1.5160 0.00000
35 1.6533 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2298 2.00000
2 -24.0328 2.00000
3 -23.6842 2.00000
4 -23.3699 2.00000
5 -14.1143 2.00000
6 -13.3825 2.00000
7 -12.6726 2.00000
8 -11.6407 2.00000
9 -10.5594 2.00000
10 -9.7466 2.00000
11 -9.4744 2.00000
12 -9.2892 2.00000
13 -9.0154 2.00000
14 -8.6131 2.00000
15 -8.4655 2.00000
16 -8.1824 2.00000
17 -7.9399 2.00000
18 -7.6566 2.00000
19 -7.1474 2.00000
20 -6.8197 2.00000
21 -6.6930 2.00000
22 -6.5270 2.00000
23 -6.4714 2.00003
24 -6.1563 2.03459
25 -5.9708 1.98114
26 0.0143 0.00000
27 0.2225 0.00000
28 0.5779 0.00000
29 0.6405 0.00000
30 0.7836 0.00000
31 0.9881 0.00000
32 1.2152 0.00000
33 1.3052 0.00000
34 1.4424 0.00000
35 1.6369 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2294 2.00000
2 -24.0325 2.00000
3 -23.6838 2.00000
4 -23.3695 2.00000
5 -14.1138 2.00000
6 -13.3822 2.00000
7 -12.6734 2.00000
8 -11.6404 2.00000
9 -10.5563 2.00000
10 -9.7468 2.00000
11 -9.4745 2.00000
12 -9.2906 2.00000
13 -9.0145 2.00000
14 -8.6118 2.00000
15 -8.4660 2.00000
16 -8.1833 2.00000
17 -7.9421 2.00000
18 -7.6540 2.00000
19 -7.1463 2.00000
20 -6.8188 2.00000
21 -6.6941 2.00000
22 -6.5294 2.00000
23 -6.4680 2.00003
24 -6.1559 2.03477
25 -5.9656 1.96714
26 0.0378 0.00000
27 0.2338 0.00000
28 0.5332 0.00000
29 0.6733 0.00000
30 0.9120 0.00000
31 1.0868 0.00000
32 1.1301 0.00000
33 1.2993 0.00000
34 1.3755 0.00000
35 1.5635 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
13.688 -16.772 -0.034 -0.015 0.004 0.043 0.019 -0.005
-16.772 20.581 0.044 0.019 -0.005 -0.055 -0.024 0.007
-0.034 0.044 -10.257 0.025 -0.046 12.670 -0.033 0.061
-0.015 0.019 0.025 -10.269 0.069 -0.033 12.687 -0.092
0.004 -0.005 -0.046 0.069 -10.340 0.061 -0.092 12.783
0.043 -0.055 12.670 -0.033 0.061 -15.572 0.045 -0.083
0.019 -0.024 -0.033 12.687 -0.092 0.045 -15.594 0.124
-0.005 0.007 0.061 -0.092 12.783 -0.083 0.124 -15.723
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.119 0.051 -0.015 0.048 0.021 -0.006
0.582 0.140 0.111 0.048 -0.014 0.021 0.009 -0.003
0.119 0.111 2.280 -0.050 0.093 0.284 -0.034 0.063
0.051 0.048 -0.050 2.314 -0.140 -0.034 0.302 -0.095
-0.015 -0.014 0.093 -0.140 2.449 0.063 -0.095 0.398
0.048 0.021 0.284 -0.034 0.063 0.040 -0.010 0.018
0.021 0.009 -0.034 0.302 -0.095 -0.010 0.046 -0.027
-0.006 -0.003 0.063 -0.095 0.398 0.018 -0.027 0.073
------------------------ 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 -22.90522 888.16253 -13.31928 4.24621 -158.93401 -603.16169
Hartree 726.32307 1326.65913 768.16951 -33.39194 -93.38890 -430.53948
E(xc) -204.26022 -203.56193 -204.41180 0.18900 -0.17888 -0.31542
Local -1282.15252 -2768.47568 -1347.79173 42.64458 244.79351 1019.99003
n-local 16.59495 16.47569 15.92573 0.20900 -0.15292 -0.31541
augment 7.21508 6.47366 8.11506 -0.80629 0.37405 0.51160
Kinetic 749.26263 724.00354 762.48835 -12.74304 7.86673 13.75900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3891568 -2.7300184 -3.2911053 0.3475153 0.3795761 -0.0713723
in kB -3.8278529 -4.3739735 -5.2729343 0.5567812 0.6081482 -0.1143511
external PRESSURE = -4.4915869 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 0.162E+03 0.509E+02 0.426E+02 -.176E+03 -.570E+02 -.175E+01 0.140E+02 0.611E+01 0.246E-03 -.259E-03 0.374E-03
-.127E+02 -.405E+02 0.126E+03 -.354E+01 0.358E+02 -.137E+03 0.162E+02 0.452E+01 0.104E+02 0.120E-02 0.463E-03 0.658E-03
0.168E+02 0.682E+02 -.162E+03 -.603E+01 -.730E+02 0.178E+03 -.108E+02 0.479E+01 -.160E+02 0.164E-03 -.372E-03 0.217E-03
0.106E+03 -.142E+03 0.511E+02 -.136E+03 0.137E+03 -.729E+02 0.297E+02 0.441E+01 0.220E+02 -.311E-03 0.709E-03 0.276E-04
0.962E+02 0.144E+03 -.205E+01 -.990E+02 -.147E+03 0.174E+01 0.272E+01 0.235E+01 0.296E+00 0.101E-03 -.133E-03 0.240E-03
-.156E+03 0.612E+02 0.316E+02 0.160E+03 -.620E+02 -.317E+02 -.399E+01 0.845E+00 0.470E-01 0.447E-03 -.105E-02 0.589E-03
0.875E+02 -.495E+02 -.139E+03 -.891E+02 0.511E+02 0.142E+03 0.169E+01 -.142E+01 -.285E+01 -.521E-04 0.204E-03 -.116E-03
-.480E+02 -.142E+03 0.466E+02 0.484E+02 0.145E+03 -.468E+02 -.310E+00 -.300E+01 0.216E+00 0.169E-03 0.124E-02 0.712E-04
0.410E+01 0.451E+02 -.226E+02 -.381E+01 -.478E+02 0.241E+02 -.284E+00 0.276E+01 -.154E+01 -.217E-04 -.925E-04 0.519E-04
0.441E+02 0.166E+02 0.265E+02 -.466E+02 -.166E+02 -.284E+02 0.252E+01 -.349E-01 0.190E+01 -.474E-04 -.501E-04 0.532E-04
-.299E+02 0.282E+02 0.356E+02 0.312E+02 -.299E+02 -.380E+02 -.129E+01 0.170E+01 0.243E+01 0.413E-04 -.101E-03 0.137E-04
-.443E+02 -.358E+00 -.271E+02 0.464E+02 0.969E+00 0.294E+02 -.211E+01 -.632E+00 -.227E+01 0.382E-04 -.518E-04 0.590E-04
0.488E+02 -.607E+00 -.179E+02 -.520E+02 0.252E+00 0.183E+02 0.318E+01 0.316E+00 -.326E+00 -.640E-04 0.125E-04 0.207E-04
-.933E+01 -.192E+02 -.451E+02 0.108E+02 0.203E+02 0.478E+02 -.142E+01 -.104E+01 -.265E+01 0.333E-05 0.598E-04 0.418E-04
0.236E+02 -.292E+02 0.221E+02 -.262E+02 0.306E+02 -.230E+02 0.264E+01 -.139E+01 0.957E+00 0.520E-04 0.997E-04 0.392E-04
-.307E+02 -.191E+02 0.278E+02 0.329E+02 0.197E+02 -.297E+02 -.228E+01 -.626E+00 0.199E+01 -.218E-04 0.929E-04 0.283E-05
-.207E+02 -.285E+02 -.249E+02 0.215E+02 0.295E+02 0.275E+02 -.781E+00 -.110E+01 -.269E+01 -.394E-04 0.796E-04 0.604E-05
-.610E+02 -.758E+02 0.304E+01 0.686E+02 0.819E+02 -.377E+01 -.684E+01 -.560E+01 0.754E+00 -.199E-03 -.572E-04 0.485E-04
-----------------------------------------------------------------------------------------------
-.268E+02 -.209E+02 -.189E+02 -.995E-13 -.142E-13 -.648E-13 0.268E+02 0.209E+02 0.189E+02 0.171E-02 0.793E-03 0.240E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61361 2.58352 4.91275 -0.012347 -0.015361 0.004105
5.29148 4.88765 3.68121 0.016259 -0.101775 0.011577
3.15702 3.58647 6.96613 0.006019 0.000616 -0.010179
2.65303 6.11683 6.02684 -0.815954 -0.682308 0.228898
3.27778 2.39483 5.84341 -0.030132 -0.035934 -0.020782
5.84239 3.46428 4.29372 -0.006424 0.111512 -0.066248
2.47613 5.05151 7.28984 0.036705 0.200506 -0.245192
5.56334 6.50724 3.59165 0.019317 0.139057 0.007903
3.41127 1.09774 6.56132 0.000838 0.041132 -0.006521
2.08374 2.41171 4.95156 -0.001647 -0.007672 0.011696
6.43519 2.68240 3.18506 0.038744 -0.073998 -0.044205
6.83398 3.76562 5.36086 0.042676 -0.021388 0.073438
1.00889 4.89481 7.44301 -0.018651 -0.038965 0.012910
3.14243 5.54761 8.52139 0.012902 0.052273 0.037251
4.30945 7.17348 3.14041 -0.003598 -0.014136 -0.013102
6.66769 6.80644 2.62815 -0.039109 -0.017419 0.056391
5.93347 7.04889 4.94429 -0.018824 -0.044619 -0.063663
3.39996 6.70416 5.96901 0.773227 0.508477 0.025723
-----------------------------------------------------------------------------------
total drift: 0.001518 -0.009883 0.005244
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3923438690 eV
energy without entropy= -90.4122520577 energy(sigma->0) = -90.39897993
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.983 0.004 4.221
2 1.235 2.973 0.005 4.213
3 1.237 2.971 0.005 4.214
4 1.243 2.956 0.011 4.210
5 0.671 0.957 0.308 1.936
6 0.671 0.961 0.311 1.943
7 0.674 0.958 0.296 1.928
8 0.686 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 161.824
User time (sec): 160.548
System time (sec): 1.276
Elapsed time (sec): 162.000
Maximum memory used (kb): 892280.
Average memory used (kb): N/A
Minor page faults: 177235
Major page faults: 0
Voluntary context switches: 3987