iterations/neb0_image03_iter214_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:28:54
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 0.458 0.266 0.491- 6 1.63 5 1.64
2 0.532 0.495 0.370- 6 1.64 8 1.65
3 0.306 0.350 0.700- 5 1.64 7 1.65
4 0.318 0.615 0.628- 18 0.97 7 1.66
5 0.324 0.238 0.582- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.258 0.504 0.736- 14 1.48 13 1.50 3 1.65 4 1.66
8 0.563 0.656 0.362- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.340 0.106 0.650- 5 1.49
10 0.206 0.240 0.490- 5 1.50
11 0.641 0.271 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.49
13 0.109 0.512 0.735- 7 1.50
14 0.317 0.537 0.868- 7 1.48
15 0.436 0.724 0.326- 8 1.49
16 0.664 0.683 0.255- 8 1.49
17 0.613 0.709 0.492- 8 1.49
18 0.259 0.642 0.556- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457659060 0.265847500 0.491108880
0.531885870 0.494550780 0.369724600
0.305817340 0.350367360 0.700121900
0.318312480 0.614682610 0.627991600
0.324333200 0.237715500 0.582175320
0.582617910 0.351334950 0.430207880
0.258198980 0.504273150 0.735981190
0.563464560 0.656337520 0.362033630
0.340187130 0.105647390 0.649528540
0.206048780 0.239676210 0.490366380
0.640801890 0.270546130 0.320754360
0.682658850 0.375970430 0.537184440
0.108581220 0.511612330 0.735346300
0.317203390 0.536719510 0.868331830
0.436290630 0.724174450 0.326108930
0.664283760 0.682804300 0.255476000
0.612978990 0.708644730 0.492360740
0.258762160 0.641613230 0.556255200
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)
0.45765906 0.26584750 0.49110888
0.53188587 0.49455078 0.36972460
0.30581734 0.35036736 0.70012190
0.31831248 0.61468261 0.62799160
0.32433320 0.23771550 0.58217532
0.58261791 0.35133495 0.43020788
0.25819898 0.50427315 0.73598119
0.56346456 0.65633752 0.36203363
0.34018713 0.10564739 0.64952854
0.20604878 0.23967621 0.49036638
0.64080189 0.27054613 0.32075436
0.68265885 0.37597043 0.53718444
0.10858122 0.51161233 0.73534630
0.31720339 0.53671951 0.86833183
0.43629063 0.72417445 0.32610893
0.66428376 0.68280430 0.25547600
0.61297899 0.70864473 0.49236074
0.25876216 0.64161323 0.55625520
position of ions in cartesian coordinates (Angst):
4.57659060 2.65847500 4.91108880
5.31885870 4.94550780 3.69724600
3.05817340 3.50367360 7.00121900
3.18312480 6.14682610 6.27991600
3.24333200 2.37715500 5.82175320
5.82617910 3.51334950 4.30207880
2.58198980 5.04273150 7.35981190
5.63464560 6.56337520 3.62033630
3.40187130 1.05647390 6.49528540
2.06048780 2.39676210 4.90366380
6.40801890 2.70546130 3.20754360
6.82658850 3.75970430 5.37184440
1.08581220 5.11612330 7.35346300
3.17203390 5.36719510 8.68331830
4.36290630 7.24174450 3.26108930
6.64283760 6.82804300 2.55476000
6.12978990 7.08644730 4.92360740
2.58762160 6.41613230 5.56255200
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3638260E+03 (-0.1432571E+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 = 859.42541261
-Hartree energ DENC = -2653.82063865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80823363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00553920
eigenvalues EBANDS = -274.31731641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.82604837 eV
energy without entropy = 363.82050918 energy(sigma->0) = 363.82420197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3639566E+03 (-0.3541654E+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 = 859.42541261
-Hartree energ DENC = -2653.82063865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80823363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00162291
eigenvalues EBANDS = -638.26995408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.13050558 eV
energy without entropy = -0.13212849 energy(sigma->0) = -0.13104655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9590141E+02 (-0.9558976E+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 = 859.42541261
-Hartree energ DENC = -2653.82063865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80823363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02246666
eigenvalues EBANDS = -734.19220781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03191557 eV
energy without entropy = -96.05438223 energy(sigma->0) = -96.03940446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4254149E+01 (-0.4242782E+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 = 859.42541261
-Hartree energ DENC = -2653.82063865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80823363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02634010
eigenvalues EBANDS = -738.45022982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28606413 eV
energy without entropy = -100.31240424 energy(sigma->0) = -100.29484417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8378396E-01 (-0.8374961E-01)
number of electron 50.0000019 magnetization
augmentation part 2.6712074 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2653.82063865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80823363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02600996
eigenvalues EBANDS = -738.53368364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36984809 eV
energy without entropy = -100.39585805 energy(sigma->0) = -100.37851808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8639302E+01 (-0.3105437E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1083807 magnetization
Broyden mixing:
rms(total) = 0.11721E+01 rms(broyden)= 0.11717E+01
rms(prec ) = 0.13071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2757.24745122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57223762
PAW double counting = 3107.75983716 -3046.17398027
entropy T*S EENTRO = 0.02590743
eigenvalues EBANDS = -631.72766039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73054587 eV
energy without entropy = -91.75645329 energy(sigma->0) = -91.73918168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8455477E+00 (-0.1803225E+00)
number of electron 50.0000015 magnetization
augmentation part 2.0220650 magnetization
Broyden mixing:
rms(total) = 0.48428E+00 rms(broyden)= 0.48422E+00
rms(prec ) = 0.59294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1334 1.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2783.79043131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67587840
PAW double counting = 4737.71900991 -4676.24232179
entropy T*S EENTRO = 0.02388895
eigenvalues EBANDS = -606.33158610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88499812 eV
energy without entropy = -90.90888708 energy(sigma->0) = -90.89296111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3955140E+00 (-0.5660912E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0445628 magnetization
Broyden mixing:
rms(total) = 0.16903E+00 rms(broyden)= 0.16901E+00
rms(prec ) = 0.23294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1926 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2799.17689608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93094653
PAW double counting = 5454.91365777 -5393.44130208
entropy T*S EENTRO = 0.02308200
eigenvalues EBANDS = -591.79953606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48948411 eV
energy without entropy = -90.51256611 energy(sigma->0) = -90.49717811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9413362E-01 (-0.1329872E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0481416 magnetization
Broyden mixing:
rms(total) = 0.43828E-01 rms(broyden)= 0.43807E-01
rms(prec ) = 0.90011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
2.3915 1.1077 1.1077 1.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2815.44157378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96682223
PAW double counting = 5758.91903169 -5697.50139715
entropy T*S EENTRO = 0.02206406
eigenvalues EBANDS = -576.42086133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39535049 eV
energy without entropy = -90.41741455 energy(sigma->0) = -90.40270517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7599848E-02 (-0.5246899E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0373406 magnetization
Broyden mixing:
rms(total) = 0.34589E-01 rms(broyden)= 0.34573E-01
rms(prec ) = 0.59124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
2.1922 2.1922 0.9187 1.1219 1.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2824.42729117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34696886
PAW double counting = 5798.84486230 -5737.44191368
entropy T*S EENTRO = 0.02079606
eigenvalues EBANDS = -567.79173682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38775064 eV
energy without entropy = -90.40854670 energy(sigma->0) = -90.39468266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4042593E-02 (-0.8984957E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0409681 magnetization
Broyden mixing:
rms(total) = 0.12346E-01 rms(broyden)= 0.12342E-01
rms(prec ) = 0.34140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.6573 2.0859 1.0650 1.0650 1.1773 1.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2825.14253498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27403058
PAW double counting = 5740.37802973 -5678.93928239
entropy T*S EENTRO = 0.02091595
eigenvalues EBANDS = -567.04351594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39179323 eV
energy without entropy = -90.41270919 energy(sigma->0) = -90.39876522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3441376E-02 (-0.6620503E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0435008 magnetization
Broyden mixing:
rms(total) = 0.13537E-01 rms(broyden)= 0.13531E-01
rms(prec ) = 0.24706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
2.7211 2.7211 1.1753 1.1753 0.9731 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2828.08804371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36452137
PAW double counting = 5742.49402177 -5681.04410787
entropy T*S EENTRO = 0.02056812
eigenvalues EBANDS = -564.20275810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39523461 eV
energy without entropy = -90.41580273 energy(sigma->0) = -90.40209065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 917
total energy-change (2. order) :-0.3564169E-02 (-0.1979808E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0420880 magnetization
Broyden mixing:
rms(total) = 0.88359E-02 rms(broyden)= 0.88336E-02
rms(prec ) = 0.15536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
3.3850 2.4318 2.0828 0.9367 1.0857 1.0857 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2829.22578390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35716190
PAW double counting = 5725.01561744 -5663.56044260
entropy T*S EENTRO = 0.01998243
eigenvalues EBANDS = -563.06589785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39879878 eV
energy without entropy = -90.41878121 energy(sigma->0) = -90.40545959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3288744E-02 (-0.1370236E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0407394 magnetization
Broyden mixing:
rms(total) = 0.68747E-02 rms(broyden)= 0.68727E-02
rms(prec ) = 0.10235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
4.3609 2.4144 2.4144 1.1611 1.1611 1.0830 0.9082 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2830.61585164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40064102
PAW double counting = 5740.66809809 -5679.21321402
entropy T*S EENTRO = 0.01960741
eigenvalues EBANDS = -561.72193218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40208752 eV
energy without entropy = -90.42169493 energy(sigma->0) = -90.40862333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2107090E-02 (-0.3002686E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0405764 magnetization
Broyden mixing:
rms(total) = 0.40617E-02 rms(broyden)= 0.40613E-02
rms(prec ) = 0.63526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
5.3707 2.6643 2.3643 1.4823 1.0750 1.0750 1.1272 1.1272 0.9375 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2831.00034758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40476129
PAW double counting = 5738.46958811 -5677.01597156
entropy T*S EENTRO = 0.01956885
eigenvalues EBANDS = -561.34235753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40419461 eV
energy without entropy = -90.42376346 energy(sigma->0) = -90.41071756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1790565E-02 (-0.7584612E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0422371 magnetization
Broyden mixing:
rms(total) = 0.36905E-02 rms(broyden)= 0.36868E-02
rms(prec ) = 0.50670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
5.9113 2.7808 2.4335 1.7106 1.0626 1.0626 1.1652 1.1652 1.0552 0.9024
0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2830.93287624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38957864
PAW double counting = 5733.85327157 -5672.39725285
entropy T*S EENTRO = 0.01968160
eigenvalues EBANDS = -561.39895171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40598518 eV
energy without entropy = -90.42566678 energy(sigma->0) = -90.41254571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5608514E-03 (-0.1129979E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0417829 magnetization
Broyden mixing:
rms(total) = 0.21598E-02 rms(broyden)= 0.21595E-02
rms(prec ) = 0.28733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8147
6.0443 2.7796 2.4445 1.5598 1.5598 1.1080 1.1080 1.1876 1.1876 1.0305
0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2830.99973651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39151086
PAW double counting = 5736.43924507 -5674.98476764
entropy T*S EENTRO = 0.01958599
eigenvalues EBANDS = -561.33294761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40654603 eV
energy without entropy = -90.42613202 energy(sigma->0) = -90.41307469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4663043E-03 (-0.1968707E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0412642 magnetization
Broyden mixing:
rms(total) = 0.14530E-02 rms(broyden)= 0.14506E-02
rms(prec ) = 0.19470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
6.9874 3.6748 2.5673 2.1640 1.1013 1.1013 1.3044 1.1401 1.1401 0.9273
0.9786 0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2830.99388752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39032976
PAW double counting = 5738.38981016 -5676.93542329
entropy T*S EENTRO = 0.01947169
eigenvalues EBANDS = -561.33787694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40701233 eV
energy without entropy = -90.42648402 energy(sigma->0) = -90.41350290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1435896E-03 (-0.1830825E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0413480 magnetization
Broyden mixing:
rms(total) = 0.90296E-03 rms(broyden)= 0.90291E-03
rms(prec ) = 0.11858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9203
7.1372 3.8843 2.4798 2.3506 1.6292 1.1483 1.1483 1.0880 1.0880 1.1095
1.1095 0.9677 0.9027 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2830.97121364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38869399
PAW double counting = 5738.11977248 -5676.66531957
entropy T*S EENTRO = 0.01950582
eigenvalues EBANDS = -561.35915881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40715592 eV
energy without entropy = -90.42666174 energy(sigma->0) = -90.41365786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.7682787E-04 (-0.2850618E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0415069 magnetization
Broyden mixing:
rms(total) = 0.29718E-03 rms(broyden)= 0.29543E-03
rms(prec ) = 0.43143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9541
7.5135 4.2757 2.5706 2.5706 1.1353 1.1353 1.6250 1.0715 1.0715 1.3628
1.1306 1.1306 0.9597 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2830.95675197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38793561
PAW double counting = 5737.45992591 -5676.00519930
entropy T*S EENTRO = 0.01953953
eigenvalues EBANDS = -561.37324633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40723275 eV
energy without entropy = -90.42677228 energy(sigma->0) = -90.41374593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4470728E-04 (-0.4013883E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0414829 magnetization
Broyden mixing:
rms(total) = 0.17800E-03 rms(broyden)= 0.17795E-03
rms(prec ) = 0.24697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
7.8163 4.6690 2.8207 2.3411 2.2146 1.6510 1.1359 1.1359 1.0772 1.0772
1.1242 1.1242 0.9782 0.9782 0.8701 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2830.95092531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38791498
PAW double counting = 5737.27015864 -5675.81547859
entropy T*S EENTRO = 0.01951866
eigenvalues EBANDS = -561.37902965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40727746 eV
energy without entropy = -90.42679612 energy(sigma->0) = -90.41378368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1569347E-04 (-0.2755274E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0414733 magnetization
Broyden mixing:
rms(total) = 0.85950E-04 rms(broyden)= 0.85792E-04
rms(prec ) = 0.12385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9496
7.8004 4.9182 2.8867 2.3528 2.2181 1.1140 1.1140 1.4361 1.0729 1.0729
1.1874 1.1874 1.1042 0.9343 0.9343 0.9139 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2830.95358273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38817038
PAW double counting = 5737.22134174 -5675.76662604
entropy T*S EENTRO = 0.01950740
eigenvalues EBANDS = -561.37666770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40729315 eV
energy without entropy = -90.42680055 energy(sigma->0) = -90.41379562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3221452E-05 (-0.5456386E-07)
number of electron 50.0000015 magnetization
augmentation part 2.0414733 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.42541261
-Hartree energ DENC = -2830.95295055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38814230
PAW double counting = 5737.23117462 -5675.77645409
entropy T*S EENTRO = 0.01951043
eigenvalues EBANDS = -561.37728289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40729637 eV
energy without entropy = -90.42680680 energy(sigma->0) = -90.41379985
--------------------------------------------------------------------------------------------------------
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 -79.6702 2 -79.6084 3 -79.6057 4 -79.7052 5 -93.0883
6 -93.0172 7 -93.0146 8 -92.6682 9 -39.5868 10 -39.5684
11 -39.5751 12 -39.5996 13 -39.6291 14 -39.6173 15 -39.6731
16 -39.6255 17 -39.6248 18 -44.0489
E-fermi : -5.7514 XC(G=0): -2.6687 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2362 2.00000
2 -23.9950 2.00000
3 -23.6314 2.00000
4 -23.3108 2.00000
5 -14.0769 2.00000
6 -13.3178 2.00000
7 -12.5296 2.00000
8 -11.5478 2.00000
9 -10.4605 2.00000
10 -9.8693 2.00000
11 -9.4335 2.00000
12 -9.1625 2.00000
13 -8.9956 2.00000
14 -8.7512 2.00000
15 -8.2516 2.00000
16 -8.0628 2.00000
17 -7.8517 2.00000
18 -7.6142 2.00000
19 -7.2470 2.00000
20 -6.8101 2.00000
21 -6.6980 2.00000
22 -6.4186 2.00003
23 -6.3901 2.00006
24 -6.1072 2.03049
25 -5.9059 1.96536
26 -0.1156 0.00000
27 0.1961 0.00000
28 0.6069 0.00000
29 0.6618 0.00000
30 0.6809 0.00000
31 1.1134 0.00000
32 1.4794 0.00000
33 1.5541 0.00000
34 1.6576 0.00000
35 1.6624 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2366 2.00000
2 -23.9956 2.00000
3 -23.6318 2.00000
4 -23.3113 2.00000
5 -14.0771 2.00000
6 -13.3181 2.00000
7 -12.5300 2.00000
8 -11.5485 2.00000
9 -10.4594 2.00000
10 -9.8705 2.00000
11 -9.4352 2.00000
12 -9.1621 2.00000
13 -8.9952 2.00000
14 -8.7521 2.00000
15 -8.2523 2.00000
16 -8.0631 2.00000
17 -7.8524 2.00000
18 -7.6142 2.00000
19 -7.2486 2.00000
20 -6.8117 2.00000
21 -6.6986 2.00000
22 -6.4203 2.00002
23 -6.3918 2.00006
24 -6.1023 2.03248
25 -5.9118 1.98125
26 0.0116 0.00000
27 0.2722 0.00000
28 0.5201 0.00000
29 0.6216 0.00000
30 0.7329 0.00000
31 0.9665 0.00000
32 1.2407 0.00000
33 1.4747 0.00000
34 1.6883 0.00000
35 1.7670 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2367 2.00000
2 -23.9957 2.00000
3 -23.6318 2.00000
4 -23.3112 2.00000
5 -14.0769 2.00000
6 -13.3180 2.00000
7 -12.5308 2.00000
8 -11.5483 2.00000
9 -10.4582 2.00000
10 -9.8708 2.00000
11 -9.4365 2.00000
12 -9.1632 2.00000
13 -8.9945 2.00000
14 -8.7485 2.00000
15 -8.2524 2.00000
16 -8.0676 2.00000
17 -7.8537 2.00000
18 -7.6167 2.00000
19 -7.2465 2.00000
20 -6.8131 2.00000
21 -6.6964 2.00000
22 -6.4202 2.00002
23 -6.3862 2.00007
24 -6.1095 2.02959
25 -5.9031 1.95748
26 -0.0882 0.00000
27 0.2680 0.00000
28 0.5253 0.00000
29 0.6475 0.00000
30 0.9088 0.00000
31 1.0395 0.00000
32 1.1070 0.00000
33 1.5690 0.00000
34 1.6254 0.00000
35 1.6794 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2367 2.00000
2 -23.9957 2.00000
3 -23.6318 2.00000
4 -23.3112 2.00000
5 -14.0772 2.00000
6 -13.3179 2.00000
7 -12.5303 2.00000
8 -11.5483 2.00000
9 -10.4605 2.00000
10 -9.8697 2.00000
11 -9.4342 2.00000
12 -9.1640 2.00000
13 -8.9944 2.00000
14 -8.7529 2.00000
15 -8.2502 2.00000
16 -8.0640 2.00000
17 -7.8518 2.00000
18 -7.6160 2.00000
19 -7.2494 2.00000
20 -6.8097 2.00000
21 -6.6974 2.00000
22 -6.4194 2.00002
23 -6.3912 2.00006
24 -6.1084 2.02999
25 -5.9065 1.96711
26 -0.0890 0.00000
27 0.2234 0.00000
28 0.5375 0.00000
29 0.6724 0.00000
30 0.7977 0.00000
31 1.0813 0.00000
32 1.2897 0.00000
33 1.5000 0.00000
34 1.5174 0.00000
35 1.7603 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2367 2.00000
2 -23.9956 2.00000
3 -23.6318 2.00000
4 -23.3113 2.00000
5 -14.0768 2.00000
6 -13.3180 2.00000
7 -12.5309 2.00000
8 -11.5486 2.00000
9 -10.4568 2.00000
10 -9.8714 2.00000
11 -9.4379 2.00000
12 -9.1622 2.00000
13 -8.9936 2.00000
14 -8.7492 2.00000
15 -8.2525 2.00000
16 -8.0674 2.00000
17 -7.8540 2.00000
18 -7.6159 2.00000
19 -7.2474 2.00000
20 -6.8138 2.00000
21 -6.6960 2.00000
22 -6.4205 2.00002
23 -6.3878 2.00007
24 -6.1037 2.03189
25 -5.9083 1.97208
26 0.0275 0.00000
27 0.3134 0.00000
28 0.5276 0.00000
29 0.6662 0.00000
30 0.8132 0.00000
31 1.0115 0.00000
32 1.1838 0.00000
33 1.3359 0.00000
34 1.4312 0.00000
35 1.7120 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2367 2.00000
2 -23.9955 2.00000
3 -23.6319 2.00000
4 -23.3113 2.00000
5 -14.0769 2.00000
6 -13.3178 2.00000
7 -12.5310 2.00000
8 -11.5482 2.00000
9 -10.4579 2.00000
10 -9.8707 2.00000
11 -9.4368 2.00000
12 -9.1642 2.00000
13 -8.9926 2.00000
14 -8.7499 2.00000
15 -8.2504 2.00000
16 -8.0683 2.00000
17 -7.8532 2.00000
18 -7.6177 2.00000
19 -7.2482 2.00000
20 -6.8120 2.00000
21 -6.6952 2.00000
22 -6.4204 2.00002
23 -6.3868 2.00007
24 -6.1100 2.02940
25 -5.9028 1.95668
26 -0.0879 0.00000
27 0.2714 0.00000
28 0.6190 0.00000
29 0.6768 0.00000
30 0.8355 0.00000
31 1.0390 0.00000
32 1.2657 0.00000
33 1.3875 0.00000
34 1.5442 0.00000
35 1.6542 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2367 2.00000
2 -23.9956 2.00000
3 -23.6318 2.00000
4 -23.3113 2.00000
5 -14.0772 2.00000
6 -13.3179 2.00000
7 -12.5303 2.00000
8 -11.5484 2.00000
9 -10.4592 2.00000
10 -9.8703 2.00000
11 -9.4354 2.00000
12 -9.1630 2.00000
13 -8.9936 2.00000
14 -8.7533 2.00000
15 -8.2504 2.00000
16 -8.0638 2.00000
17 -7.8520 2.00000
18 -7.6151 2.00000
19 -7.2502 2.00000
20 -6.8105 2.00000
21 -6.6972 2.00000
22 -6.4204 2.00002
23 -6.3925 2.00006
24 -6.1026 2.03235
25 -5.9118 1.98118
26 0.0074 0.00000
27 0.2727 0.00000
28 0.5886 0.00000
29 0.6530 0.00000
30 0.8053 0.00000
31 1.0478 0.00000
32 1.2288 0.00000
33 1.3713 0.00000
34 1.4792 0.00000
35 1.7150 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2363 2.00000
2 -23.9952 2.00000
3 -23.6314 2.00000
4 -23.3108 2.00000
5 -14.0768 2.00000
6 -13.3176 2.00000
7 -12.5309 2.00000
8 -11.5480 2.00000
9 -10.4562 2.00000
10 -9.8712 2.00000
11 -9.4378 2.00000
12 -9.1629 2.00000
13 -8.9916 2.00000
14 -8.7499 2.00000
15 -8.2501 2.00000
16 -8.0675 2.00000
17 -7.8532 2.00000
18 -7.6164 2.00000
19 -7.2485 2.00000
20 -6.8122 2.00000
21 -6.6943 2.00000
22 -6.4203 2.00002
23 -6.3879 2.00006
24 -6.1036 2.03194
25 -5.9076 1.97005
26 0.0172 0.00000
27 0.3021 0.00000
28 0.5636 0.00000
29 0.7101 0.00000
30 0.9095 0.00000
31 1.0890 0.00000
32 1.2018 0.00000
33 1.3376 0.00000
34 1.3926 0.00000
35 1.6799 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
13.680 -16.761 -0.029 -0.015 0.003 0.036 0.018 -0.004
-16.761 20.567 0.037 0.018 -0.004 -0.046 -0.023 0.005
-0.029 0.037 -10.244 0.027 -0.050 12.652 -0.036 0.067
-0.015 0.018 0.027 -10.255 0.068 -0.036 12.667 -0.091
0.003 -0.004 -0.050 0.068 -10.329 0.067 -0.091 12.766
0.036 -0.046 12.652 -0.036 0.067 -15.546 0.048 -0.089
0.018 -0.023 -0.036 12.667 -0.091 0.048 -15.566 0.122
-0.004 0.005 0.067 -0.091 12.766 -0.089 0.122 -15.699
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.100 0.049 -0.010 0.040 0.020 -0.004
0.584 0.140 0.093 0.047 -0.011 0.018 0.009 -0.002
0.100 0.093 2.282 -0.054 0.101 0.284 -0.037 0.068
0.049 0.047 -0.054 2.311 -0.138 -0.037 0.300 -0.093
-0.010 -0.011 0.101 -0.138 2.456 0.068 -0.093 0.400
0.040 0.018 0.284 -0.037 0.068 0.040 -0.010 0.019
0.020 0.009 -0.037 0.300 -0.093 -0.010 0.045 -0.026
-0.004 -0.002 0.068 -0.093 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -90.03581 887.70001 61.75912 51.51122 -143.48252 -599.91258
Hartree 672.02438 1346.89983 812.03022 23.94911 -70.90829 -449.81504
E(xc) -204.25525 -203.62943 -204.25923 0.06421 -0.22620 -0.20447
Local -1165.98251 -2795.36446 -1454.89062 -74.50724 202.91952 1046.61925
n-local 15.79332 16.55897 17.23582 -0.24685 -0.30456 0.50159
augment 7.61481 6.90304 7.21517 0.06450 0.60109 -0.21858
Kinetic 754.29228 730.55677 750.46503 -0.88071 11.32220 2.98256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0157147 -2.8422096 -2.9114391 -0.0457561 -0.0787499 -0.0472859
in kB -4.8317097 -4.5537238 -4.6646418 -0.0733093 -0.1261712 -0.0757604
external PRESSURE = -4.6833584 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.154E+03 0.537E+02 0.378E+02 -.166E+03 -.597E+02 -.141E+01 0.118E+02 0.601E+01 -.465E-04 -.269E-03 -.695E-04
-.134E+02 -.424E+02 0.128E+03 -.291E+01 0.392E+02 -.139E+03 0.163E+02 0.323E+01 0.106E+02 -.586E-04 0.111E-03 -.614E-04
0.473E+02 0.827E+02 -.157E+03 -.414E+02 -.901E+02 0.173E+03 -.596E+01 0.761E+01 -.166E+02 -.485E-03 0.261E-03 0.172E-03
-.117E+02 -.170E+03 -.159E+02 0.477E+02 0.180E+03 0.252E+02 -.361E+02 -.107E+02 -.926E+01 -.417E-03 0.395E-03 0.371E-03
0.957E+02 0.145E+03 0.572E+01 -.982E+02 -.148E+03 -.607E+01 0.244E+01 0.245E+01 0.301E+00 -.281E-04 -.660E-04 0.102E-04
-.155E+03 0.647E+02 0.317E+02 0.159E+03 -.655E+02 -.318E+02 -.403E+01 0.766E+00 0.149E+00 -.817E-04 -.120E-03 0.400E-04
0.970E+02 -.501E+02 -.135E+03 -.990E+02 0.520E+02 0.137E+03 0.196E+01 -.203E+01 -.192E+01 -.320E-03 0.171E-03 0.253E-03
-.514E+02 -.141E+03 0.455E+02 0.520E+02 0.145E+03 -.456E+02 -.708E+00 -.342E+01 0.986E-01 -.129E-03 0.144E-03 -.206E-04
0.351E+01 0.455E+02 -.205E+02 -.317E+01 -.482E+02 0.219E+02 -.341E+00 0.281E+01 -.144E+01 -.552E-04 -.903E-04 0.185E-04
0.437E+02 0.157E+02 0.274E+02 -.461E+02 -.157E+02 -.292E+02 0.244E+01 -.273E-01 0.191E+01 -.509E-04 -.405E-05 0.926E-05
-.297E+02 0.289E+02 0.354E+02 0.310E+02 -.307E+02 -.379E+02 -.126E+01 0.176E+01 0.238E+01 0.123E-04 -.309E-04 0.120E-04
-.448E+02 0.137E+01 -.270E+02 0.470E+02 -.823E+00 0.294E+02 -.213E+01 -.510E+00 -.228E+01 0.470E-04 -.257E-05 0.257E-04
0.492E+02 -.721E+01 -.130E+02 -.522E+02 0.732E+01 0.130E+02 0.309E+01 -.151E+00 -.108E-01 -.460E-05 0.367E-04 0.402E-04
-.691E+01 -.143E+02 -.470E+02 0.818E+01 0.150E+02 0.498E+02 -.128E+01 -.702E+00 -.287E+01 -.650E-04 0.515E-04 0.203E-04
0.242E+02 -.302E+02 0.202E+02 -.269E+02 0.317E+02 -.210E+02 0.267E+01 -.143E+01 0.770E+00 -.355E-04 0.379E-04 0.553E-05
-.292E+02 -.185E+02 0.300E+02 0.313E+02 0.190E+02 -.323E+02 -.209E+01 -.558E+00 0.223E+01 -.731E-05 0.287E-04 -.362E-04
-.237E+02 -.279E+02 -.240E+02 0.247E+02 0.290E+02 0.268E+02 -.100E+01 -.111E+01 -.275E+01 -.385E-04 0.408E-04 0.128E-04
0.642E+02 -.445E+02 0.675E+02 -.690E+02 0.470E+02 -.737E+02 0.492E+01 -.248E+01 0.621E+01 -.111E-03 0.682E-04 -.232E-04
-----------------------------------------------------------------------------------------------
0.224E+02 -.736E+01 0.646E+01 -.568E-13 -.142E-13 -.142E-13 -.224E+02 0.735E+01 -.644E+01 -.187E-02 0.763E-03 0.780E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57659 2.65847 4.91109 -0.117160 -0.051401 0.078596
5.31886 4.94551 3.69725 0.009785 0.039517 -0.036540
3.05817 3.50367 7.00122 -0.057070 0.153810 -0.008190
3.18312 6.14683 6.27992 -0.039124 0.014768 -0.014580
3.24333 2.37716 5.82175 -0.049498 -0.070166 -0.050501
5.82618 3.51335 4.30208 0.058082 -0.072861 0.019122
2.58199 5.04273 7.35981 -0.015569 -0.130639 0.074858
5.63465 6.56338 3.62034 -0.087714 0.004684 -0.004958
3.40187 1.05647 6.49529 0.000398 0.087868 -0.064305
2.06049 2.39676 4.90366 0.066781 0.001864 0.083245
6.40802 2.70546 3.20754 0.036901 -0.057723 -0.116866
6.82659 3.75970 5.37184 0.065390 0.033241 0.114442
1.08581 5.11612 7.35346 0.090630 -0.040703 0.004894
3.17203 5.36720 8.68332 -0.021232 0.000189 -0.043232
4.36291 7.24174 3.26109 -0.085952 0.075842 -0.017537
6.64284 6.82804 2.55476 0.047265 0.005420 -0.019871
6.12979 7.08645 4.92361 0.054009 -0.015179 0.032343
2.58762 6.41613 5.56255 0.044078 0.021468 -0.030920
-----------------------------------------------------------------------------------
total drift: 0.008506 -0.016456 0.018963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4072963728 eV
energy without entropy= -90.4268068039 energy(sigma->0) = -90.41379985
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.222
2 1.235 2.974 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.246 2.943 0.011 4.199
5 0.669 0.953 0.308 1.931
6 0.670 0.967 0.317 1.954
7 0.674 0.957 0.295 1.927
8 0.688 0.981 0.203 1.872
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.565
User time (sec): 160.701
System time (sec): 0.864
Elapsed time (sec): 161.743
Maximum memory used (kb): 887668.
Average memory used (kb): N/A
Minor page faults: 177367
Major page faults: 0
Voluntary context switches: 4188