iterations/neb0_image02_iter99_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 01:05:47
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 0.468 0.238 0.479- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.374 0.665- 5 1.64 7 1.65
4 0.279 0.633 0.600- 18 0.98 7 1.65
5 0.329 0.243 0.567- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.516 0.715- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.532 0.640 0.378- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.664 0.261 0.322- 6 1.48
12 0.684 0.355 0.549- 6 1.49
13 0.119 0.496 0.738- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.392 0.684 0.354- 8 1.49
16 0.620 0.696 0.271- 8 1.49
17 0.578 0.691 0.511- 8 1.50
18 0.340 0.708 0.614- 4 0.98
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)
0.467740110 0.237710070 0.478543650
0.540191730 0.475798680 0.374500760
0.330990580 0.374429180 0.665381480
0.278529780 0.632944550 0.599730330
0.329341350 0.243007440 0.566792720
0.593930400 0.332214560 0.431989700
0.264594600 0.516453830 0.715265240
0.532139190 0.640223440 0.377710090
0.325153520 0.120551410 0.651254150
0.213455250 0.248794760 0.473257420
0.663968600 0.260955250 0.322278610
0.683778740 0.354835710 0.548786620
0.118741820 0.496044250 0.737544220
0.337515940 0.558547600 0.838270660
0.391873400 0.684430780 0.353936260
0.620101800 0.696301750 0.271292260
0.577930440 0.691269980 0.510842810
0.340108860 0.708004730 0.613681030
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)
0.46774011 0.23771007 0.47854365
0.54019173 0.47579868 0.37450076
0.33099058 0.37442918 0.66538148
0.27852978 0.63294455 0.59973033
0.32934135 0.24300744 0.56679272
0.59393040 0.33221456 0.43198970
0.26459460 0.51645383 0.71526524
0.53213919 0.64022344 0.37771009
0.32515352 0.12055141 0.65125415
0.21345525 0.24879476 0.47325742
0.66396860 0.26095525 0.32227861
0.68377874 0.35483571 0.54878662
0.11874182 0.49604425 0.73754422
0.33751594 0.55854760 0.83827066
0.39187340 0.68443078 0.35393626
0.62010180 0.69630175 0.27129226
0.57793044 0.69126998 0.51084281
0.34010886 0.70800473 0.61368103
position of ions in cartesian coordinates (Angst):
4.67740110 2.37710070 4.78543650
5.40191730 4.75798680 3.74500760
3.30990580 3.74429180 6.65381480
2.78529780 6.32944550 5.99730330
3.29341350 2.43007440 5.66792720
5.93930400 3.32214560 4.31989700
2.64594600 5.16453830 7.15265240
5.32139190 6.40223440 3.77710090
3.25153520 1.20551410 6.51254150
2.13455250 2.48794760 4.73257420
6.63968600 2.60955250 3.22278610
6.83778740 3.54835710 5.48786620
1.18741820 4.96044250 7.37544220
3.37515940 5.58547600 8.38270660
3.91873400 6.84430780 3.53936260
6.20101800 6.96301750 2.71292260
5.77930440 6.91269980 5.10842810
3.40108860 7.08004730 6.13681030
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3677406E+03 (-0.1429325E+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 = 903.83442250
-Hartree energ DENC = -2698.54255610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88907535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00234432
eigenvalues EBANDS = -270.16278486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.74063057 eV
energy without entropy = 367.74297489 energy(sigma->0) = 367.74141201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3630785E+03 (-0.3483551E+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 = 903.83442250
-Hartree energ DENC = -2698.54255610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88907535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00450341
eigenvalues EBANDS = -633.24817062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.66209254 eV
energy without entropy = 4.65758913 energy(sigma->0) = 4.66059140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001304E+03 (-0.9979679E+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 = 903.83442250
-Hartree energ DENC = -2698.54255610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88907535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01895411
eigenvalues EBANDS = -733.39301293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46829908 eV
energy without entropy = -95.48725318 energy(sigma->0) = -95.47461711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4684289E+01 (-0.4673505E+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 = 903.83442250
-Hartree energ DENC = -2698.54255610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88907535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02635324
eigenvalues EBANDS = -738.08470142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15258844 eV
energy without entropy = -100.17894168 energy(sigma->0) = -100.16137285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9301564E-01 (-0.9297241E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6694246 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2698.54255610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88907535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02588163
eigenvalues EBANDS = -738.17724545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24560408 eV
energy without entropy = -100.27148571 energy(sigma->0) = -100.25423129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8586699E+01 (-0.3082896E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1089019 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11686E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2801.38958990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62094919
PAW double counting = 3105.72093558 -3044.13154086
entropy T*S EENTRO = 0.02085860
eigenvalues EBANDS = -631.97009113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65890482 eV
energy without entropy = -91.67976342 energy(sigma->0) = -91.66585769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8224071E+00 (-0.1819095E+00)
number of electron 50.0000011 magnetization
augmentation part 2.0215012 magnetization
Broyden mixing:
rms(total) = 0.48320E+00 rms(broyden)= 0.48313E+00
rms(prec ) = 0.59054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1385 1.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2827.67526803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70676088
PAW double counting = 4734.38796335 -4672.91380122
entropy T*S EENTRO = 0.01947480
eigenvalues EBANDS = -606.83120120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83649771 eV
energy without entropy = -90.85597251 energy(sigma->0) = -90.84298931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3857269E+00 (-0.5605011E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0445617 magnetization
Broyden mixing:
rms(total) = 0.16848E+00 rms(broyden)= 0.16846E+00
rms(prec ) = 0.23053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2041 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2842.76380195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94134550
PAW double counting = 5445.49405862 -5384.02200543
entropy T*S EENTRO = 0.01865301
eigenvalues EBANDS = -592.58859423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45077078 eV
energy without entropy = -90.46942379 energy(sigma->0) = -90.45698845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8896993E-01 (-0.1388487E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0480771 magnetization
Broyden mixing:
rms(total) = 0.43458E-01 rms(broyden)= 0.43435E-01
rms(prec ) = 0.87160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
2.3612 1.1098 1.1098 1.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2858.98532711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97619848
PAW double counting = 5754.42530483 -5693.00924444
entropy T*S EENTRO = 0.01844295
eigenvalues EBANDS = -577.25674925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36180085 eV
energy without entropy = -90.38024380 energy(sigma->0) = -90.36794850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6338502E-02 (-0.4649017E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0371263 magnetization
Broyden mixing:
rms(total) = 0.32136E-01 rms(broyden)= 0.32122E-01
rms(prec ) = 0.55207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.2691 2.2691 0.9058 1.1144 1.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2867.78159229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34156571
PAW double counting = 5788.64496447 -5727.24279305
entropy T*S EENTRO = 0.01784862
eigenvalues EBANDS = -568.80502950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35546234 eV
energy without entropy = -90.37331096 energy(sigma->0) = -90.36141188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3580053E-02 (-0.7070427E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0390842 magnetization
Broyden mixing:
rms(total) = 0.15189E-01 rms(broyden)= 0.15188E-01
rms(prec ) = 0.34009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.6964 1.9632 1.0861 1.0861 1.2181 1.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2869.05576968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30482795
PAW double counting = 5738.11657029 -5676.68253989
entropy T*S EENTRO = 0.01777585
eigenvalues EBANDS = -567.52948061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35904240 eV
energy without entropy = -90.37681824 energy(sigma->0) = -90.36496768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3283327E-02 (-0.7016754E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0433190 magnetization
Broyden mixing:
rms(total) = 0.12672E-01 rms(broyden)= 0.12662E-01
rms(prec ) = 0.23363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.6493 2.6493 0.9568 1.1430 1.1430 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2871.51721686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37459361
PAW double counting = 5735.09699371 -5673.64932279
entropy T*S EENTRO = 0.01785465
eigenvalues EBANDS = -565.15480174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36232572 eV
energy without entropy = -90.38018038 energy(sigma->0) = -90.36827727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2971939E-02 (-0.1356733E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0427443 magnetization
Broyden mixing:
rms(total) = 0.81336E-02 rms(broyden)= 0.81326E-02
rms(prec ) = 0.15219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6738
3.4599 2.4989 2.1522 0.9327 1.0893 1.0893 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2872.36172482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35315213
PAW double counting = 5712.96802315 -5651.51553572
entropy T*S EENTRO = 0.01765790
eigenvalues EBANDS = -564.29644401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36529766 eV
energy without entropy = -90.38295556 energy(sigma->0) = -90.37118363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2986910E-02 (-0.1333804E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0412721 magnetization
Broyden mixing:
rms(total) = 0.54590E-02 rms(broyden)= 0.54560E-02
rms(prec ) = 0.90045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
4.4114 2.4321 2.4321 1.1416 1.1416 1.0623 0.8953 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2873.88933635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39390548
PAW double counting = 5726.64861043 -5665.19739647
entropy T*S EENTRO = 0.01752271
eigenvalues EBANDS = -562.81116407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36828457 eV
energy without entropy = -90.38580728 energy(sigma->0) = -90.37412548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2432167E-02 (-0.4366339E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0402531 magnetization
Broyden mixing:
rms(total) = 0.40790E-02 rms(broyden)= 0.40775E-02
rms(prec ) = 0.61082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7738
5.1937 2.6753 2.2742 1.4613 1.0643 1.0643 1.0832 1.0832 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2874.40505971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40588963
PAW double counting = 5731.04266765 -5669.59455126
entropy T*S EENTRO = 0.01753729
eigenvalues EBANDS = -562.30677404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37071674 eV
energy without entropy = -90.38825403 energy(sigma->0) = -90.37656250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1267928E-02 (-0.5095390E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0418498 magnetization
Broyden mixing:
rms(total) = 0.29812E-02 rms(broyden)= 0.29780E-02
rms(prec ) = 0.43058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8677
5.8039 2.8982 2.6910 1.7711 1.0322 1.0322 1.1536 1.1536 1.1832 0.9434
0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2874.32575763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39161855
PAW double counting = 5725.43079640 -5663.97867032
entropy T*S EENTRO = 0.01754972
eigenvalues EBANDS = -562.37709509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37198467 eV
energy without entropy = -90.38953439 energy(sigma->0) = -90.37783458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.8945819E-03 (-0.1682603E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0419139 magnetization
Broyden mixing:
rms(total) = 0.17050E-02 rms(broyden)= 0.17043E-02
rms(prec ) = 0.22500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8473
6.4105 3.0486 2.5023 2.0593 1.0177 1.0177 1.1262 1.1262 1.0671 0.9629
0.9629 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2874.40719622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39208488
PAW double counting = 5727.73734747 -5666.28544234
entropy T*S EENTRO = 0.01750136
eigenvalues EBANDS = -562.29674811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37287925 eV
energy without entropy = -90.39038061 energy(sigma->0) = -90.37871304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1464056E-03 (-0.2890092E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0418245 magnetization
Broyden mixing:
rms(total) = 0.10828E-02 rms(broyden)= 0.10825E-02
rms(prec ) = 0.14834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
6.7308 3.5499 2.4853 2.4853 1.6550 1.0147 1.0147 1.1498 1.1498 1.0755
1.0755 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2874.37067756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38975824
PAW double counting = 5727.26247837 -5665.81042038
entropy T*S EENTRO = 0.01750164
eigenvalues EBANDS = -562.33123967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37302566 eV
energy without entropy = -90.39052729 energy(sigma->0) = -90.37885953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2365157E-03 (-0.4585637E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0414729 magnetization
Broyden mixing:
rms(total) = 0.46651E-03 rms(broyden)= 0.46571E-03
rms(prec ) = 0.64822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9214
7.3022 3.9939 2.6186 2.3185 1.6489 0.9975 0.9975 1.0986 1.0986 1.0683
1.0683 0.9525 0.8682 0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2874.37278566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39015651
PAW double counting = 5728.66893292 -5667.21714903
entropy T*S EENTRO = 0.01748665
eigenvalues EBANDS = -562.32947725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37326217 eV
energy without entropy = -90.39074882 energy(sigma->0) = -90.37909105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2623906E-04 (-0.2480041E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0414474 magnetization
Broyden mixing:
rms(total) = 0.45228E-03 rms(broyden)= 0.45221E-03
rms(prec ) = 0.59535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
7.4690 4.0995 2.6638 2.0982 2.0982 1.1628 1.1628 1.0628 1.0628 1.1796
1.1796 0.9843 0.9843 0.8854 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2874.36853894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39002485
PAW double counting = 5728.59271269 -5667.14105730
entropy T*S EENTRO = 0.01748917
eigenvalues EBANDS = -562.33349257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37328841 eV
energy without entropy = -90.39077758 energy(sigma->0) = -90.37911813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4625674E-04 (-0.6523409E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0414436 magnetization
Broyden mixing:
rms(total) = 0.30654E-03 rms(broyden)= 0.30636E-03
rms(prec ) = 0.39796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
7.7144 4.5440 2.6200 2.6200 2.0388 1.5950 1.0333 1.0333 1.1192 1.1192
1.1248 1.1248 0.9503 0.9503 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2874.36704628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39026013
PAW double counting = 5728.18032350 -5666.72885405
entropy T*S EENTRO = 0.01749541
eigenvalues EBANDS = -562.33508707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37333467 eV
energy without entropy = -90.39083007 energy(sigma->0) = -90.37916647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1652747E-04 (-0.3472283E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0415165 magnetization
Broyden mixing:
rms(total) = 0.23414E-03 rms(broyden)= 0.23406E-03
rms(prec ) = 0.29593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9415
7.7969 4.7075 2.7354 2.7354 2.2255 1.7504 1.0540 1.0540 1.0506 1.0506
1.0929 1.0929 0.9872 0.9872 0.9033 0.9033 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2874.34971047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38932286
PAW double counting = 5727.70575917 -5666.25411450
entropy T*S EENTRO = 0.01749330
eigenvalues EBANDS = -562.35167524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37335119 eV
energy without entropy = -90.39084449 energy(sigma->0) = -90.37918229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3617631E-05 (-0.1369633E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0415165 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.83442250
-Hartree energ DENC = -2874.34932908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38931049
PAW double counting = 5727.67089288 -5666.21923368
entropy T*S EENTRO = 0.01749126
eigenvalues EBANDS = -562.35206038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37335481 eV
energy without entropy = -90.39084608 energy(sigma->0) = -90.37918523
--------------------------------------------------------------------------------------------------------
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 -79.6419 2 -79.6537 3 -79.6765 4 -79.6711 5 -93.1234
6 -93.0647 7 -93.0061 8 -92.7254 9 -39.6782 10 -39.6563
11 -39.6068 12 -39.5986 13 -39.5684 14 -39.6499 15 -39.6089
16 -39.6410 17 -39.7475 18 -43.9054
E-fermi : -5.7525 XC(G=0): -2.6487 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2181 2.00000
2 -23.9948 2.00000
3 -23.6460 2.00000
4 -23.3218 2.00000
5 -14.0463 2.00000
6 -13.4140 2.00000
7 -12.5791 2.00000
8 -11.5412 2.00000
9 -10.5087 2.00000
10 -9.8402 2.00000
11 -9.4380 2.00000
12 -9.3421 2.00000
13 -8.9482 2.00000
14 -8.5900 2.00000
15 -8.4954 2.00000
16 -8.1919 2.00000
17 -7.8386 2.00000
18 -7.5961 2.00000
19 -7.0964 2.00000
20 -6.8930 2.00000
21 -6.8073 2.00000
22 -6.4467 2.00001
23 -6.3197 2.00045
24 -6.1387 2.01985
25 -5.9125 1.98014
26 -0.0262 0.00000
27 0.0782 0.00000
28 0.5748 0.00000
29 0.6401 0.00000
30 0.7006 0.00000
31 1.1726 0.00000
32 1.3699 0.00000
33 1.5370 0.00000
34 1.5881 0.00000
35 1.7787 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2186 2.00000
2 -23.9953 2.00000
3 -23.6464 2.00000
4 -23.3224 2.00000
5 -14.0466 2.00000
6 -13.4143 2.00000
7 -12.5795 2.00000
8 -11.5417 2.00000
9 -10.5081 2.00000
10 -9.8405 2.00000
11 -9.4398 2.00000
12 -9.3430 2.00000
13 -8.9481 2.00000
14 -8.5905 2.00000
15 -8.4950 2.00000
16 -8.1919 2.00000
17 -7.8396 2.00000
18 -7.5965 2.00000
19 -7.0990 2.00000
20 -6.8942 2.00000
21 -6.8085 2.00000
22 -6.4481 2.00001
23 -6.3212 2.00044
24 -6.1339 2.02135
25 -5.9172 1.99147
26 0.0405 0.00000
27 0.1502 0.00000
28 0.5307 0.00000
29 0.6931 0.00000
30 0.7427 0.00000
31 0.9463 0.00000
32 1.3088 0.00000
33 1.4551 0.00000
34 1.6544 0.00000
35 1.7489 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2186 2.00000
2 -23.9953 2.00000
3 -23.6464 2.00000
4 -23.3224 2.00000
5 -14.0459 2.00000
6 -13.4140 2.00000
7 -12.5815 2.00000
8 -11.5420 2.00000
9 -10.5053 2.00000
10 -9.8398 2.00000
11 -9.4378 2.00000
12 -9.3470 2.00000
13 -8.9477 2.00000
14 -8.5899 2.00000
15 -8.4994 2.00000
16 -8.1935 2.00000
17 -7.8410 2.00000
18 -7.5954 2.00000
19 -7.0969 2.00000
20 -6.8922 2.00000
21 -6.8041 2.00000
22 -6.4526 2.00001
23 -6.3184 2.00047
24 -6.1390 2.01978
25 -5.9071 1.96556
26 -0.0367 0.00000
27 0.1168 0.00000
28 0.5042 0.00000
29 0.6433 0.00000
30 0.9805 0.00000
31 1.0005 0.00000
32 1.1008 0.00000
33 1.5317 0.00000
34 1.6021 0.00000
35 1.6632 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2187 2.00000
2 -23.9953 2.00000
3 -23.6463 2.00000
4 -23.3223 2.00000
5 -14.0466 2.00000
6 -13.4141 2.00000
7 -12.5796 2.00000
8 -11.5419 2.00000
9 -10.5085 2.00000
10 -9.8410 2.00000
11 -9.4395 2.00000
12 -9.3420 2.00000
13 -8.9483 2.00000
14 -8.5899 2.00000
15 -8.4958 2.00000
16 -8.1923 2.00000
17 -7.8397 2.00000
18 -7.5970 2.00000
19 -7.0988 2.00000
20 -6.8910 2.00000
21 -6.8083 2.00000
22 -6.4482 2.00001
23 -6.3206 2.00044
24 -6.1394 2.01966
25 -5.9139 1.98349
26 0.0494 0.00000
27 0.1414 0.00000
28 0.4974 0.00000
29 0.6871 0.00000
30 0.7137 0.00000
31 1.0513 0.00000
32 1.2447 0.00000
33 1.4765 0.00000
34 1.6408 0.00000
35 1.6899 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2185 2.00000
2 -23.9953 2.00000
3 -23.6464 2.00000
4 -23.3223 2.00000
5 -14.0459 2.00000
6 -13.4140 2.00000
7 -12.5816 2.00000
8 -11.5418 2.00000
9 -10.5044 2.00000
10 -9.8397 2.00000
11 -9.4391 2.00000
12 -9.3474 2.00000
13 -8.9471 2.00000
14 -8.5898 2.00000
15 -8.4986 2.00000
16 -8.1929 2.00000
17 -7.8414 2.00000
18 -7.5950 2.00000
19 -7.0984 2.00000
20 -6.8931 2.00000
21 -6.8044 2.00000
22 -6.4532 2.00001
23 -6.3194 2.00046
24 -6.1332 2.02158
25 -5.9112 1.97664
26 0.0028 0.00000
27 0.1785 0.00000
28 0.5783 0.00000
29 0.6667 0.00000
30 0.8307 0.00000
31 1.0690 0.00000
32 1.1834 0.00000
33 1.3285 0.00000
34 1.5164 0.00000
35 1.6265 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -23.9953 2.00000
3 -23.6463 2.00000
4 -23.3225 2.00000
5 -14.0460 2.00000
6 -13.4138 2.00000
7 -12.5817 2.00000
8 -11.5422 2.00000
9 -10.5048 2.00000
10 -9.8403 2.00000
11 -9.4387 2.00000
12 -9.3465 2.00000
13 -8.9472 2.00000
14 -8.5893 2.00000
15 -8.4994 2.00000
16 -8.1933 2.00000
17 -7.8414 2.00000
18 -7.5955 2.00000
19 -7.0983 2.00000
20 -6.8898 2.00000
21 -6.8041 2.00000
22 -6.4535 2.00001
23 -6.3190 2.00046
24 -6.1389 2.01981
25 -5.9073 1.96608
26 0.0250 0.00000
27 0.1646 0.00000
28 0.4870 0.00000
29 0.6938 0.00000
30 0.8279 0.00000
31 1.0310 0.00000
32 1.1865 0.00000
33 1.4156 0.00000
34 1.5257 0.00000
35 1.6834 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2186 2.00000
2 -23.9952 2.00000
3 -23.6462 2.00000
4 -23.3224 2.00000
5 -14.0466 2.00000
6 -13.4142 2.00000
7 -12.5797 2.00000
8 -11.5418 2.00000
9 -10.5076 2.00000
10 -9.8408 2.00000
11 -9.4406 2.00000
12 -9.3424 2.00000
13 -8.9477 2.00000
14 -8.5898 2.00000
15 -8.4948 2.00000
16 -8.1918 2.00000
17 -7.8402 2.00000
18 -7.5968 2.00000
19 -7.1007 2.00000
20 -6.8917 2.00000
21 -6.8085 2.00000
22 -6.4489 2.00001
23 -6.3216 2.00043
24 -6.1337 2.02142
25 -5.9175 1.99231
26 0.0673 0.00000
27 0.2211 0.00000
28 0.5899 0.00000
29 0.6437 0.00000
30 0.8360 0.00000
31 0.9699 0.00000
32 1.2278 0.00000
33 1.3329 0.00000
34 1.4781 0.00000
35 1.6666 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2183 2.00000
2 -23.9948 2.00000
3 -23.6459 2.00000
4 -23.3220 2.00000
5 -14.0458 2.00000
6 -13.4137 2.00000
7 -12.5814 2.00000
8 -11.5416 2.00000
9 -10.5037 2.00000
10 -9.8398 2.00000
11 -9.4397 2.00000
12 -9.3467 2.00000
13 -8.9463 2.00000
14 -8.5887 2.00000
15 -8.4981 2.00000
16 -8.1925 2.00000
17 -7.8416 2.00000
18 -7.5947 2.00000
19 -7.0996 2.00000
20 -6.8902 2.00000
21 -6.8035 2.00000
22 -6.4537 2.00001
23 -6.3192 2.00046
24 -6.1326 2.02176
25 -5.9107 1.97542
26 0.0525 0.00000
27 0.2182 0.00000
28 0.5738 0.00000
29 0.6152 0.00000
30 0.9307 0.00000
31 1.1246 0.00000
32 1.1808 0.00000
33 1.3339 0.00000
34 1.4944 0.00000
35 1.6312 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
13.671 -16.750 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.750 20.553 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.244 0.013 -0.038 12.653 -0.018 0.051
-0.020 0.026 0.013 -10.244 0.062 -0.018 12.653 -0.083
0.006 -0.008 -0.038 0.062 -10.332 0.051 -0.083 12.770
0.059 -0.075 12.653 -0.018 0.051 -15.547 0.024 -0.068
0.025 -0.032 -0.018 12.653 -0.083 0.024 -15.547 0.111
-0.008 0.010 0.051 -0.083 12.770 -0.068 0.111 -15.705
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.069 -0.021 0.066 0.028 -0.009
0.572 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.164 0.152 2.276 -0.026 0.075 0.285 -0.018 0.052
0.069 0.065 -0.026 2.290 -0.123 -0.018 0.288 -0.085
-0.021 -0.020 0.075 -0.123 2.450 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.406 0.015 -0.024 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 -31.63655 1060.72423 -125.25537 -48.86760 -57.77612 -589.09876
Hartree 729.39103 1454.62305 690.35322 -58.06163 -37.59143 -434.01346
E(xc) -204.28092 -203.35843 -204.42075 0.11546 0.00085 -0.25860
Local -1282.87229 -3060.57097 -1160.81079 116.31663 95.54764 1014.67419
n-local 17.12686 16.71049 15.90952 0.40950 -0.56373 -0.24372
augment 7.51332 6.02803 8.22788 -0.68742 0.02119 0.24435
Kinetic 754.03493 714.95977 765.87650 -9.31092 0.02930 8.23801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1905583 -3.3507749 -2.5867336 -0.0859821 -0.3323089 -0.4579778
in kB -5.1118402 -5.3685356 -4.1444060 -0.1377586 -0.5324178 -0.7337617
external PRESSURE = -4.8749273 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
-----------------------------------------------------------------------------------------------
-.380E+02 0.188E+03 0.601E+02 0.406E+02 -.207E+03 -.684E+02 -.252E+01 0.192E+02 0.822E+01 -.288E-04 -.563E-04 0.320E-03
-.468E+02 -.420E+02 0.134E+03 0.378E+02 0.378E+02 -.147E+03 0.905E+01 0.428E+01 0.124E+02 0.455E-03 0.308E-03 0.202E-03
0.175E+02 0.533E+02 -.142E+03 -.422E+01 -.551E+02 0.152E+03 -.133E+02 0.185E+01 -.989E+01 -.597E-03 -.197E-03 -.983E-04
0.103E+03 -.143E+03 0.435E+02 -.126E+03 0.136E+03 -.720E+02 0.229E+02 0.718E+01 0.284E+02 -.381E-03 0.274E-03 0.196E-03
0.115E+03 0.136E+03 -.662E+01 -.118E+03 -.138E+03 0.625E+01 0.254E+01 0.222E+01 0.386E+00 -.561E-03 -.637E-03 0.149E-04
-.164E+03 0.614E+02 0.257E+02 0.168E+03 -.623E+02 -.254E+02 -.369E+01 0.838E+00 -.306E+00 0.771E-03 -.515E-03 0.214E-03
0.855E+02 -.369E+02 -.148E+03 -.871E+02 0.389E+02 0.151E+03 0.151E+01 -.207E+01 -.262E+01 -.388E-03 0.875E-03 0.155E-04
-.322E+02 -.144E+03 0.475E+02 0.319E+02 0.148E+03 -.477E+02 0.256E+00 -.367E+01 0.145E+00 -.393E-04 0.101E-02 0.739E-04
0.105E+02 0.425E+02 -.264E+02 -.105E+02 -.451E+02 0.282E+02 0.842E-01 0.260E+01 -.180E+01 -.590E-04 -.528E-04 -.818E-05
0.445E+02 0.142E+02 0.277E+02 -.470E+02 -.141E+02 -.296E+02 0.244E+01 -.115E+00 0.200E+01 -.155E-04 -.467E-04 0.745E-04
-.331E+02 0.258E+02 0.349E+02 0.347E+02 -.274E+02 -.372E+02 -.151E+01 0.154E+01 0.238E+01 0.516E-04 -.562E-04 0.105E-04
-.434E+02 0.161E+01 -.301E+02 0.452E+02 -.111E+01 0.326E+02 -.189E+01 -.461E+00 -.246E+01 0.568E-04 -.297E-04 0.123E-04
0.484E+02 0.869E+00 -.202E+02 -.515E+02 -.131E+01 0.207E+02 0.311E+01 0.408E+00 -.469E+00 0.786E-06 0.324E-04 0.161E-04
-.116E+02 -.160E+02 -.467E+02 0.131E+02 0.168E+02 0.493E+02 -.154E+01 -.872E+00 -.260E+01 -.395E-04 0.591E-04 0.173E-04
0.276E+02 -.263E+02 0.236E+02 -.306E+02 0.272E+02 -.241E+02 0.299E+01 -.908E+00 0.478E+00 0.656E-04 0.724E-04 0.356E-04
-.250E+02 -.248E+02 0.307E+02 0.269E+02 0.260E+02 -.329E+02 -.183E+01 -.118E+01 0.223E+01 -.304E-04 0.653E-04 0.265E-04
-.245E+02 -.287E+02 -.245E+02 0.255E+02 0.297E+02 0.272E+02 -.967E+00 -.103E+01 -.268E+01 -.418E-04 0.557E-04 -.420E-04
-.457E+02 -.855E+02 -.163E+02 0.503E+02 0.913E+02 0.171E+02 -.493E+01 -.623E+01 -.928E+00 -.232E-03 -.205E-03 -.223E-04
-----------------------------------------------------------------------------------------------
-.127E+02 -.236E+02 -.329E+02 0.355E-13 -.711E-13 0.114E-12 0.127E+02 0.236E+02 0.329E+02 -.101E-02 0.958E-03 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67740 2.37710 4.78544 0.019261 0.014056 -0.010597
5.40192 4.75799 3.74501 -0.001668 0.024518 -0.020219
3.30991 3.74429 6.65381 -0.056444 -0.006622 0.000894
2.78530 6.32945 5.99730 0.283160 0.579957 -0.053069
3.29341 2.43007 5.66793 0.020455 0.025897 0.019763
5.93930 3.32215 4.31990 0.015516 0.000191 -0.014357
2.64595 5.16454 7.15265 -0.054075 -0.116483 0.178759
5.32139 6.40223 3.77710 -0.038295 0.020189 -0.045866
3.25154 1.20551 6.51254 -0.005820 0.007912 -0.005587
2.13455 2.48795 4.73257 -0.009461 0.018970 0.031622
6.63969 2.60955 3.22279 -0.001762 -0.029056 -0.015610
6.83779 3.54836 5.48787 -0.003022 0.036869 0.008526
1.18742 4.96044 7.37544 0.056988 -0.036904 0.012676
3.37516 5.58548 8.38271 -0.033639 -0.035434 0.014936
3.91873 6.84431 3.53936 0.053202 -0.024704 -0.045436
6.20102 6.96302 2.71292 0.055731 -0.007960 -0.004082
5.77930 6.91270 5.10843 0.001976 0.014096 0.002498
3.40109 7.08005 6.13681 -0.302103 -0.485493 -0.054851
-----------------------------------------------------------------------------------
total drift: 0.008549 0.003063 -0.011387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3733548121 eV
energy without entropy= -90.3908460751 energy(sigma->0) = -90.37918523
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.232 2.979 0.005 4.216
3 1.235 2.976 0.005 4.215
4 1.244 2.946 0.010 4.200
5 0.671 0.956 0.306 1.934
6 0.671 0.958 0.309 1.938
7 0.673 0.963 0.303 1.939
8 0.686 0.977 0.205 1.868
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 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.100
User time (sec): 158.228
System time (sec): 0.872
Elapsed time (sec): 159.266
Maximum memory used (kb): 892380.
Average memory used (kb): N/A
Minor page faults: 154339
Major page faults: 0
Voluntary context switches: 3517