./iterations/neb0_image03_iter204_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 06:00:41
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 0.264 0.492- 6 1.64 5 1.64
2 0.531 0.494 0.371- 6 1.64 8 1.65
3 0.307 0.350 0.700- 5 1.64 7 1.65
4 0.321 0.612 0.625- 18 0.97 7 1.65
5 0.324 0.237 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.431- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.260 0.504 0.734- 14 1.48 13 1.50 3 1.65 4 1.65
8 0.562 0.656 0.363- 15 1.49 16 1.49 17 1.49 2 1.65
9 0.340 0.105 0.649- 5 1.48
10 0.206 0.240 0.491- 5 1.49
11 0.641 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.110 0.513 0.733- 7 1.50
14 0.318 0.537 0.867- 7 1.48
15 0.434 0.725 0.326- 8 1.49
16 0.663 0.682 0.256- 8 1.49
17 0.611 0.708 0.494- 8 1.49
18 0.259 0.648 0.559- 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)
0.458268960 0.264246170 0.492175340
0.531129560 0.493942310 0.370611900
0.306689220 0.350234750 0.699748780
0.320795730 0.612029410 0.625040210
0.324334080 0.237015720 0.582162750
0.582816730 0.350617650 0.430779040
0.259735170 0.504155410 0.734235500
0.561521490 0.656113150 0.362824130
0.339522280 0.105405650 0.649138580
0.206255770 0.239714960 0.491132430
0.640638040 0.270186880 0.319981540
0.683246880 0.375616440 0.538225910
0.110391980 0.513048370 0.732834990
0.317853040 0.536661650 0.866902860
0.434476930 0.724918480 0.325981660
0.662665270 0.682130020 0.256323400
0.610923210 0.708333670 0.493535440
0.258821870 0.648147370 0.559423280
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)
0.45826896 0.26424617 0.49217534
0.53112956 0.49394231 0.37061190
0.30668922 0.35023475 0.69974878
0.32079573 0.61202941 0.62504021
0.32433408 0.23701572 0.58216275
0.58281673 0.35061765 0.43077904
0.25973517 0.50415541 0.73423550
0.56152149 0.65611315 0.36282413
0.33952228 0.10540565 0.64913858
0.20625577 0.23971496 0.49113243
0.64063804 0.27018688 0.31998154
0.68324688 0.37561644 0.53822591
0.11039198 0.51304837 0.73283499
0.31785304 0.53666165 0.86690286
0.43447693 0.72491848 0.32598166
0.66266527 0.68213002 0.25632340
0.61092321 0.70833367 0.49353544
0.25882187 0.64814737 0.55942328
position of ions in cartesian coordinates (Angst):
4.58268960 2.64246170 4.92175340
5.31129560 4.93942310 3.70611900
3.06689220 3.50234750 6.99748780
3.20795730 6.12029410 6.25040210
3.24334080 2.37015720 5.82162750
5.82816730 3.50617650 4.30779040
2.59735170 5.04155410 7.34235500
5.61521490 6.56113150 3.62824130
3.39522280 1.05405650 6.49138580
2.06255770 2.39714960 4.91132430
6.40638040 2.70186880 3.19981540
6.83246880 3.75616440 5.38225910
1.10391980 5.13048370 7.32834990
3.17853040 5.36661650 8.66902860
4.34476930 7.24918480 3.25981660
6.62665270 6.82130020 2.56323400
6.10923210 7.08333670 4.93535440
2.58821870 6.48147370 5.59423280
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4063 (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) : 0.3640784E+03 (-0.1432514E+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 = 868.18382088
-Hartree energ DENC = -2662.55536942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81421308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00155593
eigenvalues EBANDS = -274.09064067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.07839778 eV
energy without entropy = 364.07684186 energy(sigma->0) = 364.07787914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3641177E+03 (-0.3541369E+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 = 868.18382088
-Hartree energ DENC = -2662.55536942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81421308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00187317
eigenvalues EBANDS = -638.20869410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.03933839 eV
energy without entropy = -0.04121157 energy(sigma->0) = -0.03996279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9603344E+02 (-0.9572357E+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 = 868.18382088
-Hartree energ DENC = -2662.55536942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81421308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02410908
eigenvalues EBANDS = -734.26437409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07278248 eV
energy without entropy = -96.09689156 energy(sigma->0) = -96.08081884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4212562E+01 (-0.4200916E+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 = 868.18382088
-Hartree energ DENC = -2662.55536942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81421308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02826118
eigenvalues EBANDS = -738.48108831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28534460 eV
energy without entropy = -100.31360578 energy(sigma->0) = -100.29476499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8343973E-01 (-0.8340310E-01)
number of electron 50.0000078 magnetization
augmentation part 2.6720740 magnetization
Broyden mixing:
rms(total) = 0.22249E+01 rms(broyden)= 0.22239E+01
rms(prec ) = 0.27365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2662.55536942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81421308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02797277
eigenvalues EBANDS = -738.56423963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36878433 eV
energy without entropy = -100.39675710 energy(sigma->0) = -100.37810858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8637470E+01 (-0.3100146E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1105092 magnetization
Broyden mixing:
rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2766.04957992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57231482
PAW double counting = 3109.31413927 -3047.72964479
entropy T*S EENTRO = 0.02871838
eigenvalues EBANDS = -631.68623394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73131409 eV
energy without entropy = -91.76003247 energy(sigma->0) = -91.74088688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8444504E+00 (-0.1820717E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0234819 magnetization
Broyden mixing:
rms(total) = 0.48367E+00 rms(broyden)= 0.48361E+00
rms(prec ) = 0.59234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1360 1.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2792.82336602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68355769
PAW double counting = 4743.13910957 -4681.66687308
entropy T*S EENTRO = 0.02750017
eigenvalues EBANDS = -606.06576412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88686372 eV
energy without entropy = -90.91436389 energy(sigma->0) = -90.89603044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3950958E+00 (-0.5613250E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0457704 magnetization
Broyden mixing:
rms(total) = 0.16922E+00 rms(broyden)= 0.16920E+00
rms(prec ) = 0.23381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1850 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2808.24624725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93399330
PAW double counting = 5459.54928166 -5398.08152542
entropy T*S EENTRO = 0.02522202
eigenvalues EBANDS = -591.49146431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49176793 eV
energy without entropy = -90.51698995 energy(sigma->0) = -90.50017527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9559230E-01 (-0.1297284E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0494219 magnetization
Broyden mixing:
rms(total) = 0.44034E-01 rms(broyden)= 0.44012E-01
rms(prec ) = 0.90681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.3711 1.1126 1.1126 1.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2824.42474513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96115127
PAW double counting = 5759.58088885 -5698.16720393
entropy T*S EENTRO = 0.02356644
eigenvalues EBANDS = -576.18880519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39617563 eV
energy without entropy = -90.41974206 energy(sigma->0) = -90.40403111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7795686E-02 (-0.4714349E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0398061 magnetization
Broyden mixing:
rms(total) = 0.34025E-01 rms(broyden)= 0.34011E-01
rms(prec ) = 0.60915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
2.1072 2.1072 0.9378 1.1384 1.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2832.52639868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30719752
PAW double counting = 5797.62734192 -5736.22771620
entropy T*S EENTRO = 0.02260266
eigenvalues EBANDS = -568.41037924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38837994 eV
energy without entropy = -90.41098261 energy(sigma->0) = -90.39591416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4077743E-02 (-0.1042875E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0443766 magnetization
Broyden mixing:
rms(total) = 0.12858E-01 rms(broyden)= 0.12848E-01
rms(prec ) = 0.35887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
2.6160 2.1388 1.0462 1.0462 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2833.91239663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26146553
PAW double counting = 5744.67922807 -5683.24489189
entropy T*S EENTRO = 0.02293355
eigenvalues EBANDS = -567.01776839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39245769 eV
energy without entropy = -90.41539123 energy(sigma->0) = -90.40010220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2376351E-02 (-0.4766237E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0437044 magnetization
Broyden mixing:
rms(total) = 0.11827E-01 rms(broyden)= 0.11824E-01
rms(prec ) = 0.24639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
2.7434 2.7434 0.9459 1.1892 1.1892 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2837.19444943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37375105
PAW double counting = 5751.96624968 -5690.52780532
entropy T*S EENTRO = 0.02224584
eigenvalues EBANDS = -563.85379792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39483404 eV
energy without entropy = -90.41707987 energy(sigma->0) = -90.40224932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.4396533E-02 (-0.2981358E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0436705 magnetization
Broyden mixing:
rms(total) = 0.85138E-02 rms(broyden)= 0.85087E-02
rms(prec ) = 0.15135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
3.2369 2.4508 1.9570 0.9259 1.1106 1.1106 1.0363 1.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2838.63481143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36908007
PAW double counting = 5732.68190539 -5671.23212834
entropy T*S EENTRO = 0.02115113
eigenvalues EBANDS = -562.42339947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39923057 eV
energy without entropy = -90.42038170 energy(sigma->0) = -90.40628095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3227974E-02 (-0.1031283E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0425273 magnetization
Broyden mixing:
rms(total) = 0.57917E-02 rms(broyden)= 0.57901E-02
rms(prec ) = 0.96124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
4.2431 2.5756 2.1865 1.1627 1.1627 0.9304 1.0603 1.0451 1.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2839.72208994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40156593
PAW double counting = 5743.76437362 -5682.31396754
entropy T*S EENTRO = 0.02079167
eigenvalues EBANDS = -561.37210435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40245854 eV
energy without entropy = -90.42325021 energy(sigma->0) = -90.40938910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2141453E-02 (-0.5003163E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0427064 magnetization
Broyden mixing:
rms(total) = 0.21395E-02 rms(broyden)= 0.21368E-02
rms(prec ) = 0.48292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
5.5609 2.7464 2.3436 1.4389 0.9257 1.1282 1.1633 1.1633 1.0603 1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2840.07272080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39992693
PAW double counting = 5739.12031361 -5677.66922496
entropy T*S EENTRO = 0.02076751
eigenvalues EBANDS = -561.02263436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40460000 eV
energy without entropy = -90.42536751 energy(sigma->0) = -90.41152250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1839269E-02 (-0.2306495E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0428336 magnetization
Broyden mixing:
rms(total) = 0.22758E-02 rms(broyden)= 0.22750E-02
rms(prec ) = 0.35250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8008
5.7560 2.7549 2.4169 1.0766 1.0766 1.4071 1.1678 1.1678 1.1656 0.9580
0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2840.13594651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39417286
PAW double counting = 5740.07581696 -5678.62506131
entropy T*S EENTRO = 0.02071184
eigenvalues EBANDS = -560.95510519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40643926 eV
energy without entropy = -90.42715111 energy(sigma->0) = -90.41334321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4718558E-03 (-0.4113140E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0428335 magnetization
Broyden mixing:
rms(total) = 0.12936E-02 rms(broyden)= 0.12933E-02
rms(prec ) = 0.22461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8728
6.3468 2.8270 2.3997 1.6382 1.6382 1.0783 1.0783 1.1945 1.1945 0.9281
1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2840.16964974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39360606
PAW double counting = 5740.22921614 -5678.77874344
entropy T*S EENTRO = 0.02056597
eigenvalues EBANDS = -560.92087819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40691112 eV
energy without entropy = -90.42747709 energy(sigma->0) = -90.41376644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.6683592E-03 (-0.1873150E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0426773 magnetization
Broyden mixing:
rms(total) = 0.18694E-02 rms(broyden)= 0.18679E-02
rms(prec ) = 0.24551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9054
6.8605 3.5535 2.5654 2.1218 1.1849 1.1849 1.0497 1.0497 0.9087 1.0218
1.0218 1.1239 1.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2840.15589093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39082005
PAW double counting = 5740.58383548 -5679.13376695
entropy T*S EENTRO = 0.02033882
eigenvalues EBANDS = -560.93188802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40757948 eV
energy without entropy = -90.42791830 energy(sigma->0) = -90.41435909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5709754E-04 (-0.2817864E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0427549 magnetization
Broyden mixing:
rms(total) = 0.86172E-03 rms(broyden)= 0.86156E-03
rms(prec ) = 0.11724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
7.1620 3.8423 2.6020 2.1531 1.1441 1.1441 1.0408 1.0408 1.3023 1.1423
1.1423 0.9684 0.8883 0.8883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2840.13609438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38930237
PAW double counting = 5740.17025868 -5678.72004382
entropy T*S EENTRO = 0.02041524
eigenvalues EBANDS = -560.95044675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40763658 eV
energy without entropy = -90.42805182 energy(sigma->0) = -90.41444166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.7403993E-04 (-0.2834030E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0428463 magnetization
Broyden mixing:
rms(total) = 0.33029E-03 rms(broyden)= 0.32873E-03
rms(prec ) = 0.52979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9338
7.4845 4.2952 2.5590 2.3906 1.7907 1.1555 1.1555 1.0031 1.0031 1.1331
1.1331 1.0210 0.9161 0.9836 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2840.12469039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38882190
PAW double counting = 5740.16336269 -5678.71294983
entropy T*S EENTRO = 0.02042581
eigenvalues EBANDS = -560.96165288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40771062 eV
energy without entropy = -90.42813643 energy(sigma->0) = -90.41451922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7528987E-04 (-0.9794061E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0428357 magnetization
Broyden mixing:
rms(total) = 0.43285E-03 rms(broyden)= 0.43273E-03
rms(prec ) = 0.57208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
7.7945 4.5348 2.7670 2.5194 1.9804 1.0539 1.0539 1.0406 1.0406 1.1616
1.1616 1.2168 0.9550 0.9204 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2840.11298192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38857997
PAW double counting = 5740.03381374 -5678.58335402
entropy T*S EENTRO = 0.02041093
eigenvalues EBANDS = -560.97322668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40778591 eV
energy without entropy = -90.42819684 energy(sigma->0) = -90.41458955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1676911E-04 (-0.2563760E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0428321 magnetization
Broyden mixing:
rms(total) = 0.37105E-03 rms(broyden)= 0.37101E-03
rms(prec ) = 0.48767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.8247 4.7081 2.7425 2.3871 2.1277 1.1569 1.1569 1.0624 1.0624 1.1816
1.1816 1.1540 1.1540 0.9491 0.8891 0.9347 0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2840.11289314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38870309
PAW double counting = 5740.05068055 -5678.60021893
entropy T*S EENTRO = 0.02038728
eigenvalues EBANDS = -560.97343360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40780268 eV
energy without entropy = -90.42818995 energy(sigma->0) = -90.41459844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.8068134E-05 (-0.4878622E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0428321 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.18382088
-Hartree energ DENC = -2840.11726377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38900191
PAW double counting = 5740.21425479 -5678.76384413
entropy T*S EENTRO = 0.02033553
eigenvalues EBANDS = -560.96926714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40781074 eV
energy without entropy = -90.42814627 energy(sigma->0) = -90.41458925
--------------------------------------------------------------------------------------------------------
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 -79.6642 2 -79.5938 3 -79.5879 4 -79.7006 5 -93.0652
6 -93.0493 7 -92.9747 8 -92.6752 9 -39.6133 10 -39.5952
11 -39.5692 12 -39.5975 13 -39.5996 14 -39.5688 15 -39.6611
16 -39.6068 17 -39.6092 18 -44.0342
E-fermi : -5.7524 XC(G=0): -2.6640 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2380 2.00000
2 -23.9816 2.00000
3 -23.6158 2.00000
4 -23.2987 2.00000
5 -14.0702 2.00000
6 -13.3094 2.00000
7 -12.5260 2.00000
8 -11.5356 2.00000
9 -10.4534 2.00000
10 -9.8849 2.00000
11 -9.4167 2.00000
12 -9.1662 2.00000
13 -8.9951 2.00000
14 -8.7520 2.00000
15 -8.2268 2.00000
16 -8.0646 2.00000
17 -7.8376 2.00000
18 -7.5740 2.00000
19 -7.2384 2.00000
20 -6.8458 2.00000
21 -6.6874 2.00000
22 -6.4038 2.00004
23 -6.3447 2.00023
24 -6.0988 2.03434
25 -5.9053 1.96089
26 -0.1052 0.00000
27 0.1930 0.00000
28 0.6053 0.00000
29 0.6543 0.00000
30 0.7090 0.00000
31 1.1269 0.00000
32 1.4669 0.00000
33 1.5396 0.00000
34 1.6554 0.00000
35 1.6706 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.9821 2.00000
3 -23.6162 2.00000
4 -23.2991 2.00000
5 -14.0705 2.00000
6 -13.3097 2.00000
7 -12.5265 2.00000
8 -11.5363 2.00000
9 -10.4523 2.00000
10 -9.8861 2.00000
11 -9.4186 2.00000
12 -9.1659 2.00000
13 -8.9945 2.00000
14 -8.7529 2.00000
15 -8.2275 2.00000
16 -8.0649 2.00000
17 -7.8384 2.00000
18 -7.5740 2.00000
19 -7.2401 2.00000
20 -6.8473 2.00000
21 -6.6881 2.00000
22 -6.4054 2.00004
23 -6.3464 2.00022
24 -6.0940 2.03640
25 -5.9112 1.97715
26 0.0247 0.00000
27 0.2706 0.00000
28 0.5203 0.00000
29 0.6208 0.00000
30 0.7426 0.00000
31 0.9674 0.00000
32 1.2569 0.00000
33 1.4611 0.00000
34 1.6798 0.00000
35 1.7597 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2386 2.00000
2 -23.9822 2.00000
3 -23.6162 2.00000
4 -23.2991 2.00000
5 -14.0701 2.00000
6 -13.3096 2.00000
7 -12.5273 2.00000
8 -11.5362 2.00000
9 -10.4509 2.00000
10 -9.8863 2.00000
11 -9.4198 2.00000
12 -9.1676 2.00000
13 -8.9938 2.00000
14 -8.7494 2.00000
15 -8.2275 2.00000
16 -8.0689 2.00000
17 -7.8395 2.00000
18 -7.5766 2.00000
19 -7.2379 2.00000
20 -6.8492 2.00000
21 -6.6860 2.00000
22 -6.4055 2.00004
23 -6.3401 2.00026
24 -6.1014 2.03323
25 -5.9028 1.95367
26 -0.0751 0.00000
27 0.2616 0.00000
28 0.5197 0.00000
29 0.6613 0.00000
30 0.9161 0.00000
31 1.0445 0.00000
32 1.1166 0.00000
33 1.5743 0.00000
34 1.6134 0.00000
35 1.6848 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2386 2.00000
2 -23.9821 2.00000
3 -23.6162 2.00000
4 -23.2990 2.00000
5 -14.0705 2.00000
6 -13.3095 2.00000
7 -12.5267 2.00000
8 -11.5362 2.00000
9 -10.4534 2.00000
10 -9.8853 2.00000
11 -9.4175 2.00000
12 -9.1676 2.00000
13 -8.9937 2.00000
14 -8.7538 2.00000
15 -8.2253 2.00000
16 -8.0661 2.00000
17 -7.8378 2.00000
18 -7.5755 2.00000
19 -7.2408 2.00000
20 -6.8458 2.00000
21 -6.6866 2.00000
22 -6.4046 2.00004
23 -6.3457 2.00022
24 -6.1000 2.03382
25 -5.9059 1.96269
26 -0.0721 0.00000
27 0.2176 0.00000
28 0.5393 0.00000
29 0.6880 0.00000
30 0.7862 0.00000
31 1.0875 0.00000
32 1.2869 0.00000
33 1.5071 0.00000
34 1.5152 0.00000
35 1.7571 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.9821 2.00000
3 -23.6162 2.00000
4 -23.2991 2.00000
5 -14.0701 2.00000
6 -13.3096 2.00000
7 -12.5274 2.00000
8 -11.5365 2.00000
9 -10.4494 2.00000
10 -9.8870 2.00000
11 -9.4212 2.00000
12 -9.1667 2.00000
13 -8.9927 2.00000
14 -8.7499 2.00000
15 -8.2277 2.00000
16 -8.0686 2.00000
17 -7.8398 2.00000
18 -7.5758 2.00000
19 -7.2388 2.00000
20 -6.8498 2.00000
21 -6.6857 2.00000
22 -6.4059 2.00004
23 -6.3414 2.00025
24 -6.0958 2.03562
25 -5.9080 1.96844
26 0.0432 0.00000
27 0.3074 0.00000
28 0.5304 0.00000
29 0.6633 0.00000
30 0.8177 0.00000
31 1.0124 0.00000
32 1.1895 0.00000
33 1.3461 0.00000
34 1.4485 0.00000
35 1.6903 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.9820 2.00000
3 -23.6163 2.00000
4 -23.2991 2.00000
5 -14.0702 2.00000
6 -13.3093 2.00000
7 -12.5275 2.00000
8 -11.5362 2.00000
9 -10.4505 2.00000
10 -9.8863 2.00000
11 -9.4201 2.00000
12 -9.1686 2.00000
13 -8.9917 2.00000
14 -8.7509 2.00000
15 -8.2255 2.00000
16 -8.0698 2.00000
17 -7.8390 2.00000
18 -7.5773 2.00000
19 -7.2396 2.00000
20 -6.8485 2.00000
21 -6.6845 2.00000
22 -6.4057 2.00004
23 -6.3406 2.00026
24 -6.1019 2.03303
25 -5.9026 1.95296
26 -0.0709 0.00000
27 0.2673 0.00000
28 0.6075 0.00000
29 0.6856 0.00000
30 0.8432 0.00000
31 1.0475 0.00000
32 1.2709 0.00000
33 1.3773 0.00000
34 1.5450 0.00000
35 1.6534 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.9821 2.00000
3 -23.6162 2.00000
4 -23.2991 2.00000
5 -14.0705 2.00000
6 -13.3094 2.00000
7 -12.5267 2.00000
8 -11.5362 2.00000
9 -10.4520 2.00000
10 -9.8860 2.00000
11 -9.4188 2.00000
12 -9.1667 2.00000
13 -8.9927 2.00000
14 -8.7542 2.00000
15 -8.2255 2.00000
16 -8.0659 2.00000
17 -7.8379 2.00000
18 -7.5746 2.00000
19 -7.2418 2.00000
20 -6.8465 2.00000
21 -6.6866 2.00000
22 -6.4055 2.00004
23 -6.3469 2.00022
24 -6.0942 2.03628
25 -5.9112 1.97710
26 0.0229 0.00000
27 0.2765 0.00000
28 0.5865 0.00000
29 0.6541 0.00000
30 0.8028 0.00000
31 1.0448 0.00000
32 1.2385 0.00000
33 1.3707 0.00000
34 1.4811 0.00000
35 1.7059 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2381 2.00000
2 -23.9817 2.00000
3 -23.6158 2.00000
4 -23.2987 2.00000
5 -14.0701 2.00000
6 -13.3091 2.00000
7 -12.5273 2.00000
8 -11.5359 2.00000
9 -10.4488 2.00000
10 -9.8868 2.00000
11 -9.4211 2.00000
12 -9.1674 2.00000
13 -8.9905 2.00000
14 -8.7508 2.00000
15 -8.2252 2.00000
16 -8.0691 2.00000
17 -7.8390 2.00000
18 -7.5759 2.00000
19 -7.2400 2.00000
20 -6.8485 2.00000
21 -6.6838 2.00000
22 -6.4057 2.00004
23 -6.3414 2.00025
24 -6.0956 2.03568
25 -5.9073 1.96645
26 0.0350 0.00000
27 0.3033 0.00000
28 0.5600 0.00000
29 0.7026 0.00000
30 0.9099 0.00000
31 1.0902 0.00000
32 1.2101 0.00000
33 1.3496 0.00000
34 1.4020 0.00000
35 1.6774 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
13.679 -16.760 -0.029 -0.014 0.005 0.037 0.018 -0.006
-16.760 20.565 0.037 0.018 -0.006 -0.047 -0.022 0.007
-0.029 0.037 -10.243 0.027 -0.050 12.651 -0.036 0.066
-0.014 0.018 0.027 -10.253 0.068 -0.036 12.665 -0.090
0.005 -0.006 -0.050 0.068 -10.328 0.066 -0.090 12.765
0.037 -0.047 12.651 -0.036 0.066 -15.544 0.048 -0.089
0.018 -0.022 -0.036 12.665 -0.090 0.048 -15.563 0.121
-0.006 0.007 0.066 -0.090 12.765 -0.089 0.121 -15.698
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.101 0.048 -0.016 0.041 0.019 -0.006
0.583 0.140 0.094 0.045 -0.015 0.018 0.009 -0.003
0.101 0.094 2.282 -0.054 0.099 0.284 -0.037 0.068
0.048 0.045 -0.054 2.310 -0.139 -0.036 0.299 -0.093
-0.016 -0.015 0.099 -0.139 2.455 0.067 -0.093 0.400
0.041 0.018 0.284 -0.036 0.067 0.040 -0.010 0.019
0.019 0.009 -0.037 0.299 -0.093 -0.010 0.045 -0.026
-0.006 -0.003 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 -88.05936 902.98565 53.25546 42.26197 -148.35820 -605.90010
Hartree 672.40710 1356.46305 811.24948 21.07828 -72.30101 -453.22503
E(xc) -204.23275 -203.61094 -204.28996 0.03425 -0.24037 -0.21651
Local -1167.43042 -2818.65383 -1448.04040 -64.20849 208.00897 1055.31621
n-local 15.63650 16.66324 17.17179 -0.32610 -0.38955 0.55038
augment 7.58294 6.81669 7.37881 0.18799 0.67941 -0.18422
Kinetic 753.50400 728.94548 752.77991 1.02990 12.42282 3.43391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0589404 -2.8575985 -2.9618378 0.0577980 -0.1779282 -0.2253546
in kB -4.9009649 -4.5783795 -4.7453894 0.0926026 -0.2850726 -0.3610580
external PRESSURE = -4.7415779 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
-----------------------------------------------------------------------------------------------
-.391E+02 0.156E+03 0.536E+02 0.409E+02 -.168E+03 -.594E+02 -.183E+01 0.120E+02 0.570E+01 -.397E-03 0.132E-03 0.369E-03
-.143E+02 -.417E+02 0.129E+03 -.191E+01 0.384E+02 -.140E+03 0.162E+02 0.334E+01 0.105E+02 -.312E-03 0.667E-03 0.389E-04
0.479E+02 0.834E+02 -.159E+03 -.418E+02 -.910E+02 0.175E+03 -.612E+01 0.767E+01 -.166E+02 -.672E-03 0.143E-02 0.283E-03
-.125E+02 -.166E+03 -.121E+02 0.497E+02 0.172E+03 0.182E+02 -.372E+02 -.651E+01 -.631E+01 -.241E-03 0.563E-03 0.123E-02
0.974E+02 0.146E+03 0.574E+01 -.998E+02 -.148E+03 -.610E+01 0.243E+01 0.254E+01 0.379E+00 -.117E-03 -.245E-03 -.297E-03
-.156E+03 0.644E+02 0.324E+02 0.160E+03 -.652E+02 -.326E+02 -.393E+01 0.705E+00 0.186E+00 -.183E-03 0.127E-04 0.230E-03
0.980E+02 -.520E+02 -.136E+03 -.100E+03 0.539E+02 0.138E+03 0.194E+01 -.203E+01 -.177E+01 -.559E-03 0.195E-02 0.326E-03
-.504E+02 -.141E+03 0.462E+02 0.512E+02 0.145E+03 -.464E+02 -.952E+00 -.339E+01 0.140E+00 -.302E-03 0.371E-03 0.898E-04
0.386E+01 0.458E+02 -.206E+02 -.352E+01 -.486E+02 0.220E+02 -.336E+00 0.284E+01 -.146E+01 -.864E-04 -.121E-03 0.805E-04
0.440E+02 0.157E+02 0.274E+02 -.465E+02 -.156E+02 -.293E+02 0.248E+01 -.470E-01 0.192E+01 -.641E-04 0.714E-04 0.498E-04
-.295E+02 0.286E+02 0.355E+02 0.307E+02 -.303E+02 -.379E+02 -.123E+01 0.173E+01 0.238E+01 -.348E-05 0.230E-04 -.247E-04
-.448E+02 0.127E+01 -.269E+02 0.469E+02 -.751E+00 0.292E+02 -.210E+01 -.512E+00 -.226E+01 0.537E-04 0.846E-04 0.128E-03
0.494E+02 -.768E+01 -.129E+02 -.524E+02 0.782E+01 0.129E+02 0.309E+01 -.179E+00 0.423E-02 0.913E-04 0.144E-03 0.983E-04
-.668E+01 -.146E+02 -.472E+02 0.794E+01 0.153E+02 0.501E+02 -.126E+01 -.703E+00 -.288E+01 -.137E-03 0.136E-03 -.755E-04
0.240E+02 -.301E+02 0.204E+02 -.266E+02 0.315E+02 -.212E+02 0.263E+01 -.144E+01 0.782E+00 -.741E-04 -.158E-04 0.245E-04
-.293E+02 -.185E+02 0.301E+02 0.314E+02 0.190E+02 -.324E+02 -.209E+01 -.544E+00 0.222E+01 -.383E-04 0.766E-05 -.614E-04
-.238E+02 -.280E+02 -.240E+02 0.249E+02 0.291E+02 0.267E+02 -.995E+00 -.110E+01 -.274E+01 -.101E-03 -.723E-05 0.755E-04
0.658E+02 -.522E+02 0.616E+02 -.708E+02 0.554E+02 -.672E+02 0.508E+01 -.322E+01 0.565E+01 0.288E-03 -.198E-03 0.559E-03
-----------------------------------------------------------------------------------------------
0.243E+02 -.112E+02 0.419E+01 -.426E-13 -.568E-13 0.284E-13 -.243E+02 0.112E+02 -.419E+01 -.285E-02 0.500E-02 0.312E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58269 2.64246 4.92175 0.019635 -0.000405 -0.032484
5.31130 4.93942 3.70612 0.022176 0.009131 -0.009165
3.06689 3.50235 6.99749 -0.028040 0.037677 -0.012786
3.20796 6.12029 6.25040 -0.030714 0.191350 -0.185130
3.24334 2.37016 5.82163 -0.017013 0.041029 0.016891
5.82817 3.50618 4.30779 0.034245 -0.058890 0.006013
2.59735 5.04155 7.34235 -0.097022 -0.134789 0.174794
5.61521 6.56113 3.62824 -0.095669 0.001307 0.002133
3.39522 1.05406 6.49139 -0.000109 -0.013469 -0.002015
2.06256 2.39715 4.91132 -0.004503 -0.001255 0.004718
6.40638 2.70187 3.19982 0.005178 0.001840 -0.013065
6.83247 3.75616 5.38226 -0.004649 0.005429 0.019791
1.10392 5.13048 7.32835 0.050536 -0.035758 0.009214
3.17853 5.36662 8.66903 -0.009259 0.000359 -0.024498
4.34477 7.24918 3.25982 -0.018138 0.002273 0.017022
6.62665 6.82130 2.56323 0.037457 0.016385 -0.003989
6.10923 7.08334 4.93535 0.033433 -0.018704 -0.012856
2.58822 6.48147 5.59423 0.102455 -0.043511 0.045413
-----------------------------------------------------------------------------------
total drift: 0.011914 -0.011598 0.000472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4078107440 eV
energy without entropy= -90.4281462712 energy(sigma->0) = -90.41458925
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.212
3 1.237 2.973 0.005 4.215
4 1.245 2.946 0.011 4.202
5 0.670 0.958 0.310 1.938
6 0.669 0.960 0.313 1.942
7 0.675 0.962 0.300 1.937
8 0.687 0.977 0.202 1.866
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.238
User time (sec): 160.922
System time (sec): 1.316
Elapsed time (sec): 162.409
Maximum memory used (kb): 884816.
Average memory used (kb): N/A
Minor page faults: 177969
Major page faults: 0
Voluntary context switches: 3578