iterations/neb0_image04_iter17_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 21:15:16
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 0.228 0.482- 6 1.66 5 1.66
2 0.549 0.471 0.385- 6 1.69 8 1.74
3 0.332 0.372 0.664- 5 1.63 7 1.69
4 0.323 0.635 0.584- 18 1.01 7 1.61
5 0.331 0.237 0.572- 9 1.51 10 1.51 3 1.63 1 1.66
6 0.601 0.319 0.437- 12 1.51 11 1.51 1 1.66 2 1.69
7 0.279 0.529 0.697- 14 1.53 13 1.53 4 1.61 3 1.69
8 0.509 0.640 0.401- 16 1.47 17 1.51 2 1.74
9 0.329 0.115 0.661- 5 1.51
10 0.214 0.237 0.477- 5 1.51
11 0.667 0.239 0.327- 6 1.51
12 0.694 0.330 0.555- 6 1.51
13 0.128 0.510 0.711- 7 1.53
14 0.343 0.552 0.833- 7 1.53
15 0.372 0.757 0.382-
16 0.567 0.692 0.277- 8 1.47
17 0.583 0.678 0.527- 8 1.51
18 0.318 0.733 0.559- 4 1.01
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)
0.469865050 0.227858990 0.481659670
0.549354790 0.471158520 0.385028940
0.331856120 0.371956900 0.663580980
0.322656560 0.634618180 0.584050310
0.331425810 0.236662420 0.572415030
0.600670340 0.318970490 0.437001220
0.278774850 0.529023270 0.696961250
0.509043510 0.639840890 0.400809970
0.329094310 0.114515730 0.661023390
0.214262660 0.236504670 0.477041410
0.667356420 0.239369260 0.327479180
0.693993410 0.330050300 0.555023890
0.127726860 0.509709970 0.710514560
0.343039800 0.552088550 0.833422660
0.372430500 0.757207960 0.382027450
0.567421790 0.692185940 0.276988670
0.583422890 0.678189380 0.526908610
0.317690480 0.732606520 0.559120830
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)
0.46986505 0.22785899 0.48165967
0.54935479 0.47115852 0.38502894
0.33185612 0.37195690 0.66358098
0.32265656 0.63461818 0.58405031
0.33142581 0.23666242 0.57241503
0.60067034 0.31897049 0.43700122
0.27877485 0.52902327 0.69696125
0.50904351 0.63984089 0.40080997
0.32909431 0.11451573 0.66102339
0.21426266 0.23650467 0.47704141
0.66735642 0.23936926 0.32747918
0.69399341 0.33005030 0.55502389
0.12772686 0.50970997 0.71051456
0.34303980 0.55208855 0.83342266
0.37243050 0.75720796 0.38202745
0.56742179 0.69218594 0.27698867
0.58342289 0.67818938 0.52690861
0.31769048 0.73260652 0.55912083
position of ions in cartesian coordinates (Angst):
4.69865050 2.27858990 4.81659670
5.49354790 4.71158520 3.85028940
3.31856120 3.71956900 6.63580980
3.22656560 6.34618180 5.84050310
3.31425810 2.36662420 5.72415030
6.00670340 3.18970490 4.37001220
2.78774850 5.29023270 6.96961250
5.09043510 6.39840890 4.00809970
3.29094310 1.14515730 6.61023390
2.14262660 2.36504670 4.77041410
6.67356420 2.39369260 3.27479180
6.93993410 3.30050300 5.55023890
1.27726860 5.09709970 7.10514560
3.43039800 5.52088550 8.33422660
3.72430500 7.57207960 3.82027450
5.67421790 6.92185940 2.76988670
5.83422890 6.78189380 5.26908610
3.17690480 7.32606520 5.59120830
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1343
Maximum index for augmentation-charges 4065 (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) : 0.3609084E+03 (-0.1425581E+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 = 923.50338081
-Hartree energ DENC = -2729.99110820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42267612
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01364937
eigenvalues EBANDS = -264.73776716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.90835019 eV
energy without entropy = 360.92199956 energy(sigma->0) = 360.91289998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3558608E+03 (-0.3435332E+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 = 923.50338081
-Hartree energ DENC = -2729.99110820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42267612
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01360859
eigenvalues EBANDS = -620.62579296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.04758235 eV
energy without entropy = 5.03397376 energy(sigma->0) = 5.04304616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9829552E+02 (-0.9784534E+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 = 923.50338081
-Hartree energ DENC = -2729.99110820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42267612
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01270470
eigenvalues EBANDS = -718.92041387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.24794245 eV
energy without entropy = -93.26064715 energy(sigma->0) = -93.25217735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4708405E+01 (-0.4693705E+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 = 923.50338081
-Hartree energ DENC = -2729.99110820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42267612
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159611
eigenvalues EBANDS = -723.62771043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.95634759 eV
energy without entropy = -97.96794370 energy(sigma->0) = -97.96021296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1024873E+00 (-0.1024359E+00)
number of electron 50.0000028 magnetization
augmentation part 2.6696625 magnetization
Broyden mixing:
rms(total) = 0.21382E+01 rms(broyden)= 0.21370E+01
rms(prec ) = 0.26531E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2729.99110820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42267612
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159598
eigenvalues EBANDS = -723.73019764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.05883494 eV
energy without entropy = -98.07043091 energy(sigma->0) = -98.06270026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8349524E+01 (-0.3082535E+01)
number of electron 50.0000023 magnetization
augmentation part 2.0932396 magnetization
Broyden mixing:
rms(total) = 0.11038E+01 rms(broyden)= 0.11034E+01
rms(prec ) = 0.12355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
1.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2829.54580788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.93348593
PAW double counting = 2976.98365899 -2915.29844589
entropy T*S EENTRO = 0.01345461
eigenvalues EBANDS = -620.93418883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70931108 eV
energy without entropy = -89.72276568 energy(sigma->0) = -89.71379595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7381315E+00 (-0.1671857E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0136886 magnetization
Broyden mixing:
rms(total) = 0.47264E+00 rms(broyden)= 0.47258E+00
rms(prec ) = 0.58094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
1.1262 1.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2850.98097248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.69182045
PAW double counting = 4355.90640533 -4294.27769529
entropy T*S EENTRO = 0.01623365
eigenvalues EBANDS = -600.46550322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97117956 eV
energy without entropy = -88.98741321 energy(sigma->0) = -88.97659078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3687032E+00 (-0.6063994E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0356562 magnetization
Broyden mixing:
rms(total) = 0.17056E+00 rms(broyden)= 0.17055E+00
rms(prec ) = 0.23321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
2.1545 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2864.85773197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84407731
PAW double counting = 4960.35782287 -4898.71556885
entropy T*S EENTRO = 0.01950169
eigenvalues EBANDS = -587.38910943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60247638 eV
energy without entropy = -88.62197807 energy(sigma->0) = -88.60897694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8916391E-01 (-0.1375997E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0356965 magnetization
Broyden mixing:
rms(total) = 0.45485E-01 rms(broyden)= 0.45449E-01
rms(prec ) = 0.88667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.3631 1.0710 1.0710 1.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2880.61353296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83724723
PAW double counting = 5201.91265344 -5140.32549285
entropy T*S EENTRO = 0.02574704
eigenvalues EBANDS = -572.48846637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51331247 eV
energy without entropy = -88.53905951 energy(sigma->0) = -88.52189482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8579703E-02 (-0.3222134E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0269965 magnetization
Broyden mixing:
rms(total) = 0.31651E-01 rms(broyden)= 0.31632E-01
rms(prec ) = 0.57416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
2.2410 2.2410 0.9328 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2887.78433262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14747551
PAW double counting = 5229.36204141 -5167.78670512
entropy T*S EENTRO = 0.02842172
eigenvalues EBANDS = -565.61016568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50473277 eV
energy without entropy = -88.53315449 energy(sigma->0) = -88.51420667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3174904E-02 (-0.1038409E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0323286 magnetization
Broyden mixing:
rms(total) = 0.14282E-01 rms(broyden)= 0.14270E-01
rms(prec ) = 0.34930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.6133 2.1839 0.9663 0.9663 1.0498 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2889.54158661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13000899
PAW double counting = 5179.72574232 -5118.12139641
entropy T*S EENTRO = 0.02836028
eigenvalues EBANDS = -563.86756825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50790767 eV
energy without entropy = -88.53626795 energy(sigma->0) = -88.51736110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1431594E-02 (-0.2519347E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0310765 magnetization
Broyden mixing:
rms(total) = 0.11963E-01 rms(broyden)= 0.11961E-01
rms(prec ) = 0.25354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
2.5357 2.4727 1.1409 1.1409 1.1508 1.1508 0.8277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2891.98854750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21389937
PAW double counting = 5183.92044472 -5122.31356374
entropy T*S EENTRO = 0.02866980
eigenvalues EBANDS = -561.50877393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50933926 eV
energy without entropy = -88.53800906 energy(sigma->0) = -88.51889586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4320986E-02 (-0.4516997E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0288364 magnetization
Broyden mixing:
rms(total) = 0.10900E-01 rms(broyden)= 0.10891E-01
rms(prec ) = 0.18864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.8982 2.6180 1.5522 1.0379 1.0379 0.9755 0.9755 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2893.65222999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24306840
PAW double counting = 5184.35941637 -5122.74716550
entropy T*S EENTRO = 0.02845372
eigenvalues EBANDS = -559.88373526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51366025 eV
energy without entropy = -88.54211397 energy(sigma->0) = -88.52314482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1603628E-02 (-0.1089258E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0306830 magnetization
Broyden mixing:
rms(total) = 0.86018E-02 rms(broyden)= 0.86007E-02
rms(prec ) = 0.13815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
3.2265 2.5911 1.9968 0.9696 0.9696 1.0819 1.0819 0.8580 0.8249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2894.20739870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23538592
PAW double counting = 5175.33599923 -5113.71569061
entropy T*S EENTRO = 0.02842671
eigenvalues EBANDS = -559.33051843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51526388 eV
energy without entropy = -88.54369059 energy(sigma->0) = -88.52473945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2128423E-02 (-0.1571891E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0307548 magnetization
Broyden mixing:
rms(total) = 0.42107E-02 rms(broyden)= 0.42017E-02
rms(prec ) = 0.76681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
4.7713 2.7105 2.0745 1.3169 0.9401 0.9401 1.0847 1.0847 0.8829 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2894.93719251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25177948
PAW double counting = 5180.30388309 -5118.68469130
entropy T*S EENTRO = 0.02848502
eigenvalues EBANDS = -558.61818809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51739230 eV
energy without entropy = -88.54587732 energy(sigma->0) = -88.52688731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1898199E-02 (-0.2891687E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0301750 magnetization
Broyden mixing:
rms(total) = 0.34898E-02 rms(broyden)= 0.34891E-02
rms(prec ) = 0.53229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
5.0908 2.4436 2.4436 1.5436 0.9546 0.9546 1.0569 1.0569 0.9396 0.9396
0.8328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2895.24286111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25036107
PAW double counting = 5180.29462974 -5118.67600303
entropy T*S EENTRO = 0.02843172
eigenvalues EBANDS = -558.31238091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51929050 eV
energy without entropy = -88.54772222 energy(sigma->0) = -88.52876774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1080666E-02 (-0.2515172E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0299515 magnetization
Broyden mixing:
rms(total) = 0.12981E-02 rms(broyden)= 0.12952E-02
rms(prec ) = 0.25491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7768
6.2136 2.8699 2.4861 1.7357 0.9776 0.9776 1.1085 1.1085 1.1671 0.9902
0.8433 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2895.45094303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25379434
PAW double counting = 5180.99403445 -5119.37562408
entropy T*S EENTRO = 0.02839703
eigenvalues EBANDS = -558.10856189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52037117 eV
energy without entropy = -88.54876819 energy(sigma->0) = -88.52983684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.6016403E-03 (-0.6500065E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0303220 magnetization
Broyden mixing:
rms(total) = 0.90672E-03 rms(broyden)= 0.90583E-03
rms(prec ) = 0.14678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
6.5447 3.1478 2.5447 2.0812 0.9736 0.9736 1.3339 1.0899 1.0899 1.0433
1.0433 0.8372 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2895.37868638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24712846
PAW double counting = 5179.73370899 -5118.11464828
entropy T*S EENTRO = 0.02832831
eigenvalues EBANDS = -558.17533591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52097281 eV
energy without entropy = -88.54930112 energy(sigma->0) = -88.53041558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.3058819E-03 (-0.2564062E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0303365 magnetization
Broyden mixing:
rms(total) = 0.50538E-03 rms(broyden)= 0.50524E-03
rms(prec ) = 0.76462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8930
7.2637 3.7454 2.4420 2.4420 1.6174 0.9799 0.9799 1.1274 1.1274 1.0753
1.0753 0.9478 0.8397 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2895.37418962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24611536
PAW double counting = 5179.76092651 -5118.14207897
entropy T*S EENTRO = 0.02831577
eigenvalues EBANDS = -558.17889975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52127869 eV
energy without entropy = -88.54959446 energy(sigma->0) = -88.53071728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1194793E-03 (-0.1167888E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0302603 magnetization
Broyden mixing:
rms(total) = 0.23778E-03 rms(broyden)= 0.23761E-03
rms(prec ) = 0.39402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9086
7.5603 3.9843 2.5401 2.0172 2.0172 0.9790 0.9790 1.3338 1.3338 1.1327
1.1327 1.0687 0.8982 0.8262 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2895.36299176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24578273
PAW double counting = 5180.11958477 -5118.50090732
entropy T*S EENTRO = 0.02830524
eigenvalues EBANDS = -558.18970384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52139817 eV
energy without entropy = -88.54970340 energy(sigma->0) = -88.53083325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4846661E-04 (-0.5789264E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0302565 magnetization
Broyden mixing:
rms(total) = 0.11211E-03 rms(broyden)= 0.11202E-03
rms(prec ) = 0.20510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9442
7.7651 4.5398 2.6238 2.6238 1.7836 1.7836 0.9792 0.9792 1.1599 1.1599
1.1093 1.1093 0.9541 0.8310 0.8310 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2895.36081792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24590537
PAW double counting = 5180.20709807 -5118.58835703
entropy T*S EENTRO = 0.02829796
eigenvalues EBANDS = -558.19210510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52144663 eV
energy without entropy = -88.54974460 energy(sigma->0) = -88.53087929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1810767E-04 (-0.2646677E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0302673 magnetization
Broyden mixing:
rms(total) = 0.11447E-03 rms(broyden)= 0.11441E-03
rms(prec ) = 0.16423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9376
7.8295 4.7513 2.7922 2.6522 1.9868 1.5986 1.2787 1.2787 0.9782 0.9782
1.1029 1.1029 1.0112 1.0112 0.9103 0.8378 0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2895.35646975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24564665
PAW double counting = 5180.01540358 -5118.39663474
entropy T*S EENTRO = 0.02829789
eigenvalues EBANDS = -558.19624039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52146474 eV
energy without entropy = -88.54976264 energy(sigma->0) = -88.53089737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5662680E-05 (-0.1184202E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0302673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 923.50338081
-Hartree energ DENC = -2895.35824485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24583530
PAW double counting = 5180.03270704 -5118.41398605
entropy T*S EENTRO = 0.02829684
eigenvalues EBANDS = -558.19461069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.52147040 eV
energy without entropy = -88.54976725 energy(sigma->0) = -88.53090269
--------------------------------------------------------------------------------------------------------
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 -79.4207 2 -79.4607 3 -79.5657 4 -80.4461 5 -93.0447
6 -93.1465 7 -93.3695 8 -93.4210 9 -39.5467 10 -39.4123
11 -39.5470 12 -39.4533 13 -39.4655 14 -39.4181 15 -39.2039
16 -39.6160 17 -39.6876 18 -44.2298
E-fermi : -5.5405 XC(G=0): -2.6657 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6481 2.00000
2 -23.7900 2.00000
3 -23.3197 2.00000
4 -22.9318 2.00000
5 -14.3121 2.00000
6 -13.4542 2.00000
7 -12.7961 2.00000
8 -11.5922 2.00000
9 -10.3423 2.00000
10 -9.9333 2.00000
11 -9.2508 2.00000
12 -9.0726 2.00000
13 -8.7616 2.00000
14 -8.7057 2.00000
15 -8.3330 2.00000
16 -8.0641 2.00000
17 -7.8468 2.00000
18 -7.4146 2.00000
19 -7.0737 2.00000
20 -7.0494 2.00000
21 -6.7738 2.00000
22 -6.1769 2.00007
23 -5.9876 2.00695
24 -5.7689 2.06856
25 -5.6839 1.93123
26 -1.3502 -0.00000
27 -0.0269 0.00000
28 0.3812 0.00000
29 0.5563 0.00000
30 0.6574 0.00000
31 0.8621 0.00000
32 1.2845 0.00000
33 1.4304 0.00000
34 1.5411 0.00000
35 1.6439 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6487 2.00000
2 -23.7904 2.00000
3 -23.3202 2.00000
4 -22.9323 2.00000
5 -14.3124 2.00000
6 -13.4545 2.00000
7 -12.7964 2.00000
8 -11.5927 2.00000
9 -10.3411 2.00000
10 -9.9338 2.00000
11 -9.2528 2.00000
12 -9.0734 2.00000
13 -8.7617 2.00000
14 -8.7053 2.00000
15 -8.3333 2.00000
16 -8.0647 2.00000
17 -7.8481 2.00000
18 -7.4153 2.00000
19 -7.0751 2.00000
20 -7.0502 2.00000
21 -6.7752 2.00000
22 -6.1782 2.00006
23 -5.9820 2.00773
24 -5.7747 2.06996
25 -5.6864 1.93950
26 -1.3436 -0.00000
27 0.0750 0.00000
28 0.3859 0.00000
29 0.6304 0.00000
30 0.6673 0.00000
31 0.7839 0.00000
32 1.0298 0.00000
33 1.4223 0.00000
34 1.4904 0.00000
35 1.5954 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6487 2.00000
2 -23.7904 2.00000
3 -23.3201 2.00000
4 -22.9324 2.00000
5 -14.3109 2.00000
6 -13.4559 2.00000
7 -12.7985 2.00000
8 -11.5921 2.00000
9 -10.3366 2.00000
10 -9.9320 2.00000
11 -9.2511 2.00000
12 -9.0854 2.00000
13 -8.7599 2.00000
14 -8.7058 2.00000
15 -8.3371 2.00000
16 -8.0659 2.00000
17 -7.8460 2.00000
18 -7.4159 2.00000
19 -7.0750 2.00000
20 -7.0387 2.00000
21 -6.7696 2.00000
22 -6.1795 2.00006
23 -5.9896 2.00669
24 -5.7787 2.07055
25 -5.6767 1.90585
26 -1.3330 -0.00000
27 -0.0901 0.00000
28 0.3127 0.00000
29 0.5546 0.00000
30 0.6896 0.00000
31 0.9824 0.00000
32 1.1986 0.00000
33 1.3791 0.00000
34 1.4660 0.00000
35 1.5924 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6487 2.00000
2 -23.7905 2.00000
3 -23.3201 2.00000
4 -22.9323 2.00000
5 -14.3125 2.00000
6 -13.4544 2.00000
7 -12.7963 2.00000
8 -11.5928 2.00000
9 -10.3421 2.00000
10 -9.9336 2.00000
11 -9.2516 2.00000
12 -9.0725 2.00000
13 -8.7634 2.00000
14 -8.7063 2.00000
15 -8.3334 2.00000
16 -8.0631 2.00000
17 -7.8482 2.00000
18 -7.4152 2.00000
19 -7.0756 2.00000
20 -7.0498 2.00000
21 -6.7736 2.00000
22 -6.1786 2.00006
23 -5.9887 2.00681
24 -5.7691 2.06860
25 -5.6846 1.93350
26 -1.3505 -0.00000
27 0.0476 0.00000
28 0.4030 0.00000
29 0.5102 0.00000
30 0.7107 0.00000
31 0.9417 0.00000
32 1.0381 0.00000
33 1.3735 0.00000
34 1.5386 0.00000
35 1.5967 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6487 2.00000
2 -23.7904 2.00000
3 -23.3200 2.00000
4 -22.9323 2.00000
5 -14.3109 2.00000
6 -13.4559 2.00000
7 -12.7985 2.00000
8 -11.5923 2.00000
9 -10.3352 2.00000
10 -9.9318 2.00000
11 -9.2526 2.00000
12 -9.0857 2.00000
13 -8.7595 2.00000
14 -8.7047 2.00000
15 -8.3370 2.00000
16 -8.0659 2.00000
17 -7.8468 2.00000
18 -7.4157 2.00000
19 -7.0755 2.00000
20 -7.0386 2.00000
21 -6.7705 2.00000
22 -6.1802 2.00006
23 -5.9831 2.00757
24 -5.7836 2.07089
25 -5.6790 1.91439
26 -1.3294 -0.00000
27 -0.0323 0.00000
28 0.4254 0.00000
29 0.5653 0.00000
30 0.7664 0.00000
31 0.8646 0.00000
32 1.1160 0.00000
33 1.2932 0.00000
34 1.4567 0.00000
35 1.5159 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6487 2.00000
2 -23.7903 2.00000
3 -23.3201 2.00000
4 -22.9324 2.00000
5 -14.3109 2.00000
6 -13.4558 2.00000
7 -12.7985 2.00000
8 -11.5923 2.00000
9 -10.3362 2.00000
10 -9.9318 2.00000
11 -9.2514 2.00000
12 -9.0848 2.00000
13 -8.7611 2.00000
14 -8.7057 2.00000
15 -8.3371 2.00000
16 -8.0643 2.00000
17 -7.8468 2.00000
18 -7.4158 2.00000
19 -7.0759 2.00000
20 -7.0384 2.00000
21 -6.7688 2.00000
22 -6.1807 2.00006
23 -5.9899 2.00665
24 -5.7780 2.07046
25 -5.6766 1.90579
26 -1.3339 -0.00000
27 -0.0797 0.00000
28 0.4020 0.00000
29 0.6499 0.00000
30 0.7460 0.00000
31 0.9301 0.00000
32 0.9988 0.00000
33 1.2796 0.00000
34 1.3502 0.00000
35 1.6256 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6487 2.00000
2 -23.7904 2.00000
3 -23.3201 2.00000
4 -22.9323 2.00000
5 -14.3124 2.00000
6 -13.4545 2.00000
7 -12.7962 2.00000
8 -11.5929 2.00000
9 -10.3407 2.00000
10 -9.9336 2.00000
11 -9.2532 2.00000
12 -9.0729 2.00000
13 -8.7629 2.00000
14 -8.7053 2.00000
15 -8.3333 2.00000
16 -8.0631 2.00000
17 -7.8489 2.00000
18 -7.4152 2.00000
19 -7.0761 2.00000
20 -7.0499 2.00000
21 -6.7744 2.00000
22 -6.1791 2.00006
23 -5.9824 2.00768
24 -5.7742 2.06985
25 -5.6864 1.93939
26 -1.3438 -0.00000
27 0.1066 0.00000
28 0.4023 0.00000
29 0.6481 0.00000
30 0.6906 0.00000
31 0.8874 0.00000
32 1.1582 0.00000
33 1.2754 0.00000
34 1.3949 0.00000
35 1.5627 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6482 2.00000
2 -23.7900 2.00000
3 -23.3197 2.00000
4 -22.9320 2.00000
5 -14.3106 2.00000
6 -13.4557 2.00000
7 -12.7981 2.00000
8 -11.5921 2.00000
9 -10.3347 2.00000
10 -9.9313 2.00000
11 -9.2526 2.00000
12 -9.0849 2.00000
13 -8.7604 2.00000
14 -8.7043 2.00000
15 -8.3364 2.00000
16 -8.0640 2.00000
17 -7.8473 2.00000
18 -7.4150 2.00000
19 -7.0759 2.00000
20 -7.0378 2.00000
21 -6.7691 2.00000
22 -6.1806 2.00006
23 -5.9830 2.00759
24 -5.7824 2.07084
25 -5.6785 1.91249
26 -1.3300 -0.00000
27 -0.0310 0.00000
28 0.4689 0.00000
29 0.5959 0.00000
30 0.7827 0.00000
31 1.0256 0.00000
32 1.1802 0.00000
33 1.2595 0.00000
34 1.3231 0.00000
35 1.5362 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
13.637 -16.706 -0.046 -0.022 0.003 0.058 0.027 -0.004
-16.706 20.496 0.059 0.028 -0.004 -0.074 -0.035 0.005
-0.046 0.059 -10.199 0.012 -0.035 12.591 -0.016 0.047
-0.022 0.028 0.012 -10.200 0.061 -0.016 12.592 -0.081
0.003 -0.004 -0.035 0.061 -10.288 0.047 -0.081 12.710
0.058 -0.074 12.591 -0.016 0.047 -15.461 0.022 -0.063
0.027 -0.035 -0.016 12.592 -0.081 0.022 -15.462 0.110
-0.004 0.005 0.047 -0.081 12.710 -0.063 0.110 -15.621
total augmentation occupancy for first ion, spin component: 1
2.988 0.561 0.158 0.072 -0.011 0.064 0.029 -0.004
0.561 0.137 0.151 0.070 -0.011 0.030 0.014 -0.002
0.158 0.151 2.255 -0.016 0.068 0.279 -0.015 0.049
0.072 0.070 -0.016 2.280 -0.114 -0.014 0.285 -0.083
-0.011 -0.011 0.068 -0.114 2.434 0.049 -0.084 0.403
0.064 0.030 0.279 -0.014 0.049 0.039 -0.004 0.014
0.029 0.014 -0.015 0.285 -0.084 -0.004 0.041 -0.023
-0.004 -0.002 0.049 -0.083 0.403 0.014 -0.023 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 -91.80395 1202.89020 -187.58498 -95.93229 -86.05043 -641.38625
Hartree 691.72041 1576.68694 626.94807 -61.09902 -40.80252 -452.21251
E(xc) -202.74018 -201.58971 -202.95644 -0.21100 -0.15959 -0.47518
Local -1189.02938 -3318.60803 -1033.34651 154.86774 119.62714 1078.22929
n-local 12.11905 14.45229 16.45461 -0.40701 -1.29520 0.52422
augment 8.26202 5.73485 8.17963 0.45557 0.47232 0.55761
Kinetic 756.54917 697.80657 761.29859 7.87938 8.43163 12.24623
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3897885 -15.0938186 -3.4739715 5.5533714 0.2233566 -2.5165975
in kB -11.8397517 -24.1829740 -5.5659183 8.8974857 0.3578569 -4.0320354
external PRESSURE = -13.8628813 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
-----------------------------------------------------------------------------------------------
-.335E+02 0.184E+03 0.628E+02 0.348E+02 -.203E+03 -.717E+02 -.141E+01 0.190E+02 0.897E+01 -.188E-03 -.255E-03 0.221E-03
-.730E+02 -.442E+02 0.136E+03 0.732E+02 0.447E+02 -.149E+03 -.969E+00 0.263E+00 0.134E+02 -.953E-04 -.493E-03 0.244E-03
0.399E+02 0.487E+02 -.151E+03 -.307E+02 -.497E+02 0.165E+03 -.936E+01 0.229E+01 -.141E+02 -.244E-03 -.223E-03 0.396E-03
0.571E+02 -.132E+03 0.605E+01 -.466E+02 0.119E+03 -.219E+02 -.102E+02 0.139E+02 0.148E+02 -.324E-03 0.157E-03 0.854E-03
0.115E+03 0.136E+03 -.133E+02 -.117E+03 -.138E+03 0.128E+02 0.247E+01 0.116E+01 0.398E-02 0.411E-04 0.109E-03 0.224E-03
-.164E+03 0.559E+02 0.344E+02 0.167E+03 -.589E+02 -.328E+02 -.360E+01 0.347E+01 -.158E+01 -.159E-03 -.496E-03 0.367E-03
0.960E+02 -.471E+02 -.139E+03 -.990E+02 0.476E+02 0.144E+03 0.236E+01 -.261E+01 -.312E+01 -.997E-04 -.268E-03 0.265E-03
-.877E+01 -.121E+03 0.532E+02 0.185E+02 0.128E+03 -.550E+02 -.941E+01 -.695E+01 0.189E+01 0.768E-05 0.835E-04 0.260E-03
0.102E+02 0.403E+02 -.282E+02 -.103E+02 -.424E+02 0.298E+02 0.333E-01 0.247E+01 -.178E+01 -.429E-04 0.516E-05 0.107E-04
0.442E+02 0.148E+02 0.267E+02 -.463E+02 -.148E+02 -.284E+02 0.234E+01 0.101E-01 0.193E+01 -.180E-05 -.713E-05 0.800E-04
-.315E+02 0.258E+02 0.342E+02 0.326E+02 -.270E+02 -.363E+02 -.135E+01 0.169E+01 0.219E+01 -.433E-05 -.378E-04 0.357E-04
-.429E+02 0.465E+01 -.290E+02 0.446E+02 -.429E+01 0.312E+02 -.188E+01 -.178E+00 -.239E+01 0.194E-04 -.191E-04 0.610E-04
0.491E+02 -.238E+01 -.165E+02 -.514E+02 0.236E+01 0.166E+02 0.289E+01 0.469E+00 -.298E+00 -.227E-04 -.242E-04 0.559E-04
-.818E+01 -.131E+02 -.484E+02 0.918E+01 0.137E+02 0.505E+02 -.125E+01 -.346E+00 -.268E+01 -.306E-04 0.169E-05 0.180E-04
0.166E+02 -.293E+02 0.236E+02 -.164E+02 0.286E+02 -.237E+02 0.111E+01 -.115E+01 0.388E+00 -.668E-04 0.858E-04 0.288E-04
-.181E+02 -.253E+02 0.372E+02 0.198E+02 0.265E+02 -.404E+02 -.122E+01 -.119E+01 0.275E+01 0.345E-04 0.486E-04 -.953E-04
-.333E+02 -.265E+02 -.238E+02 0.345E+02 0.273E+02 0.259E+02 -.151E+01 -.698E+00 -.251E+01 0.201E-04 0.334E-04 0.133E-03
0.159E+02 -.948E+02 0.149E+02 -.163E+02 0.998E+02 -.163E+02 0.242E+00 -.686E+01 0.195E+01 -.564E-04 0.357E-04 0.162E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.248E+02 -.198E+02 0.284E-13 -.426E-13 0.320E-13 -.307E+02 0.247E+02 0.198E+02 -.121E-02 -.126E-02 0.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69865 2.27859 4.81660 -0.071075 0.185545 0.124163
5.49355 4.71159 3.85029 -0.807914 0.735789 0.332335
3.31856 3.71957 6.63581 -0.134846 1.289270 -0.016627
3.22657 6.34618 5.84050 0.300851 1.552674 -1.103795
3.31426 2.36662 5.72415 0.099574 -0.356857 -0.514511
6.00670 3.18970 4.37001 -0.521086 0.469749 0.013749
2.78775 5.29023 6.96961 -0.624408 -2.171586 1.888105
5.09044 6.39841 4.00810 0.306150 0.130535 0.074538
3.29094 1.14516 6.61023 -0.006029 0.337845 -0.134102
2.14263 2.36505 4.77041 0.219957 0.008329 0.249468
6.67356 2.39369 3.27479 -0.196541 0.489149 0.105614
6.93993 3.30050 5.55024 -0.200777 0.183822 -0.258206
1.27727 5.09710 7.10515 0.531444 0.446119 -0.172765
3.43040 5.52089 8.33423 -0.251543 0.248159 -0.618122
3.72431 7.57208 3.82027 1.290536 -1.847705 0.281253
5.67422 6.92186 2.76989 0.477110 0.002800 -0.402165
5.83423 6.78189 5.26909 -0.298530 0.125920 -0.431105
3.17690 7.32607 5.59121 -0.112875 -1.829557 0.582173
-----------------------------------------------------------------------------------
total drift: -0.001163 -0.017787 -0.004505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.5214704044 eV
energy without entropy= -88.5497672471 energy(sigma->0) = -88.53090269
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.960 0.005 4.203
2 1.233 2.918 0.004 4.155
3 1.235 2.962 0.004 4.201
4 1.234 2.972 0.007 4.213
5 0.668 0.944 0.303 1.914
6 0.666 0.915 0.279 1.860
7 0.665 0.930 0.297 1.891
8 0.676 0.851 0.164 1.691
9 0.150 0.001 0.000 0.150
10 0.150 0.001 0.000 0.151
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.150
13 0.148 0.001 0.000 0.148
14 0.148 0.001 0.000 0.148
15 0.127 0.000 0.000 0.127
16 0.154 0.001 0.000 0.154
17 0.147 0.001 0.000 0.148
18 0.134 0.005 0.000 0.139
--------------------------------------------------
tot 9.07 15.46 1.06 25.60
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 163.678
User time (sec): 162.674
System time (sec): 1.004
Elapsed time (sec): 163.898
Maximum memory used (kb): 886092.
Average memory used (kb): N/A
Minor page faults: 172897
Major page faults: 0
Voluntary context switches: 6655