iterations/neb0_image08_iter41_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:22:54
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 0.471 0.217 0.488- 6 1.64 5 1.64
2 0.554 0.457 0.401- 6 1.64 8 1.64
3 0.332 0.356 0.672- 7 1.64 5 1.64
4 0.365 0.589 0.542- 7 1.65 8 1.66
5 0.334 0.221 0.578- 9 1.47 10 1.48 1 1.64 3 1.64
6 0.601 0.306 0.444- 11 1.47 12 1.48 1 1.64 2 1.64
7 0.297 0.516 0.674- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.504 0.605 0.452- 16 1.49 17 1.51 2 1.64 4 1.66
9 0.335 0.106 0.670- 5 1.47
10 0.217 0.223 0.487- 5 1.48
11 0.662 0.240 0.326- 6 1.47
12 0.698 0.320 0.555- 6 1.48
13 0.149 0.535 0.671- 7 1.49
14 0.350 0.572 0.801- 7 1.49
15 0.333 0.835 0.416- 18 0.74
16 0.484 0.680 0.326- 8 1.49
17 0.606 0.673 0.540- 8 1.51
18 0.320 0.822 0.488- 15 0.74
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)
0.470824560 0.217080600 0.487929890
0.553726130 0.456898630 0.400557970
0.332335090 0.356081590 0.672179590
0.365105840 0.588727160 0.541781140
0.334027430 0.221428860 0.578202590
0.600977430 0.305623820 0.443540800
0.297026680 0.515813300 0.673696510
0.503641730 0.604524870 0.452481450
0.334683180 0.106450170 0.669999130
0.216862320 0.222512630 0.487362070
0.661755260 0.239933390 0.326345360
0.697778040 0.319675720 0.555010780
0.149246770 0.535110480 0.671151780
0.349529360 0.572083010 0.801426750
0.332556970 0.834888280 0.415502920
0.483704140 0.680155700 0.325991030
0.606066750 0.673308120 0.540055850
0.320238440 0.822221650 0.487842390
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)
0.47082456 0.21708060 0.48792989
0.55372613 0.45689863 0.40055797
0.33233509 0.35608159 0.67217959
0.36510584 0.58872716 0.54178114
0.33402743 0.22142886 0.57820259
0.60097743 0.30562382 0.44354080
0.29702668 0.51581330 0.67369651
0.50364173 0.60452487 0.45248145
0.33468318 0.10645017 0.66999913
0.21686232 0.22251263 0.48736207
0.66175526 0.23993339 0.32634536
0.69777804 0.31967572 0.55501078
0.14924677 0.53511048 0.67115178
0.34952936 0.57208301 0.80142675
0.33255697 0.83488828 0.41550292
0.48370414 0.68015570 0.32599103
0.60606675 0.67330812 0.54005585
0.32023844 0.82222165 0.48784239
position of ions in cartesian coordinates (Angst):
4.70824560 2.17080600 4.87929890
5.53726130 4.56898630 4.00557970
3.32335090 3.56081590 6.72179590
3.65105840 5.88727160 5.41781140
3.34027430 2.21428860 5.78202590
6.00977430 3.05623820 4.43540800
2.97026680 5.15813300 6.73696510
5.03641730 6.04524870 4.52481450
3.34683180 1.06450170 6.69999130
2.16862320 2.22512630 4.87362070
6.61755260 2.39933390 3.26345360
6.97778040 3.19675720 5.55010780
1.49246770 5.35110480 6.71151780
3.49529360 5.72083010 8.01426750
3.32556970 8.34888280 4.15502920
4.83704140 6.80155700 3.25991030
6.06066750 6.73308120 5.40055850
3.20238440 8.22221650 4.87842390
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3762465E+03 (-0.1428319E+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 = 1105.02719663
-Hartree energ DENC = -2895.42486700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23502713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00820807
eigenvalues EBANDS = -266.32385323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.24652960 eV
energy without entropy = 376.23832152 energy(sigma->0) = 376.24379357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3724791E+03 (-0.3586779E+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 = 1105.02719663
-Hartree energ DENC = -2895.42486700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23502713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00574479
eigenvalues EBANDS = -638.80051251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76740703 eV
energy without entropy = 3.76166225 energy(sigma->0) = 3.76549210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1004712E+03 (-0.1001380E+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 = 1105.02719663
-Hartree energ DENC = -2895.42486700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23502713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01415781
eigenvalues EBANDS = -739.28013364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70380108 eV
energy without entropy = -96.71795889 energy(sigma->0) = -96.70852035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4389065E+01 (-0.4378866E+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 = 1105.02719663
-Hartree energ DENC = -2895.42486700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23502713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01692501
eigenvalues EBANDS = -743.67196610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09286633 eV
energy without entropy = -101.10979134 energy(sigma->0) = -101.09850800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8535006E-01 (-0.8531277E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6989165 magnetization
Broyden mixing:
rms(total) = 0.22739E+01 rms(broyden)= 0.22730E+01
rms(prec ) = 0.27763E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -2895.42486700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23502713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01665383
eigenvalues EBANDS = -743.75704497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17821639 eV
energy without entropy = -101.19487022 energy(sigma->0) = -101.18376767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8649723E+01 (-0.3073290E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1316900 magnetization
Broyden mixing:
rms(total) = 0.11930E+01 rms(broyden)= 0.11927E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
1.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -2997.31638240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04066223
PAW double counting = 3161.54213941 -3099.93248780
entropy T*S EENTRO = 0.01816731
eigenvalues EBANDS = -638.54293984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52849326 eV
energy without entropy = -92.54666057 energy(sigma->0) = -92.53454903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8747460E+00 (-0.1705313E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0443460 magnetization
Broyden mixing:
rms(total) = 0.48070E+00 rms(broyden)= 0.48063E+00
rms(prec ) = 0.58528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1114 1.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3024.07002401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22263044
PAW double counting = 4891.81916662 -4830.33883774
entropy T*S EENTRO = 0.01643846
eigenvalues EBANDS = -612.96546889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65374729 eV
energy without entropy = -91.67018575 energy(sigma->0) = -91.65922678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3791065E+00 (-0.5552130E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0638384 magnetization
Broyden mixing:
rms(total) = 0.16424E+00 rms(broyden)= 0.16422E+00
rms(prec ) = 0.22404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.1917 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3039.84550059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51834637
PAW double counting = 5660.93714086 -5599.46730404
entropy T*S EENTRO = 0.01503706
eigenvalues EBANDS = -598.09470830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27464082 eV
energy without entropy = -91.28967788 energy(sigma->0) = -91.27965317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8438666E-01 (-0.1313801E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0658226 magnetization
Broyden mixing:
rms(total) = 0.43078E-01 rms(broyden)= 0.43054E-01
rms(prec ) = 0.86924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
2.4322 1.0945 1.0945 1.6831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3055.77314693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51890282
PAW double counting = 5966.29185865 -5904.87588460
entropy T*S EENTRO = 0.01488059
eigenvalues EBANDS = -583.02921252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19025416 eV
energy without entropy = -91.20513475 energy(sigma->0) = -91.19521435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9467479E-02 (-0.4319310E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0557365 magnetization
Broyden mixing:
rms(total) = 0.29805E-01 rms(broyden)= 0.29793E-01
rms(prec ) = 0.53693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
2.5178 2.5178 0.9650 1.1760 1.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3065.62293928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90260344
PAW double counting = 5979.29003911 -5917.88795327
entropy T*S EENTRO = 0.01517970
eigenvalues EBANDS = -573.54006421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18078668 eV
energy without entropy = -91.19596638 energy(sigma->0) = -91.18584658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4930833E-02 (-0.1435064E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0636907 magnetization
Broyden mixing:
rms(total) = 0.17039E-01 rms(broyden)= 0.17030E-01
rms(prec ) = 0.31690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
2.6794 2.1169 1.5369 0.9642 1.1672 1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3067.22824055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81353195
PAW double counting = 5891.39360050 -5829.94160882
entropy T*S EENTRO = 0.01517691
eigenvalues EBANDS = -571.90052533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18571751 eV
energy without entropy = -91.20089442 energy(sigma->0) = -91.19077648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2137386E-02 (-0.2424646E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0622015 magnetization
Broyden mixing:
rms(total) = 0.98091E-02 rms(broyden)= 0.98083E-02
rms(prec ) = 0.19967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7799
3.5918 2.5226 2.0358 1.1540 1.1540 0.9526 1.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3069.86932068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91590538
PAW double counting = 5916.70279267 -5855.25509947
entropy T*S EENTRO = 0.01508873
eigenvalues EBANDS = -569.35956936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18785490 eV
energy without entropy = -91.20294363 energy(sigma->0) = -91.19288447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4314018E-02 (-0.2522643E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0598764 magnetization
Broyden mixing:
rms(total) = 0.59122E-02 rms(broyden)= 0.59075E-02
rms(prec ) = 0.10341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
3.7423 2.4647 2.1270 0.9359 1.1054 1.1054 1.0427 1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.00249360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94393546
PAW double counting = 5916.00613743 -5854.55488763
entropy T*S EENTRO = 0.01502823
eigenvalues EBANDS = -567.26223663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19216892 eV
energy without entropy = -91.20719715 energy(sigma->0) = -91.19717833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1960908E-02 (-0.5474377E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0613671 magnetization
Broyden mixing:
rms(total) = 0.38970E-02 rms(broyden)= 0.38954E-02
rms(prec ) = 0.71979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8921
5.2320 2.5794 2.4085 0.9381 1.1636 1.2359 1.2359 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.12464977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93497657
PAW double counting = 5913.77768468 -5852.32443952
entropy T*S EENTRO = 0.01510502
eigenvalues EBANDS = -567.13515463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19412982 eV
energy without entropy = -91.20923484 energy(sigma->0) = -91.19916483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3024334E-02 (-0.6661985E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0601026 magnetization
Broyden mixing:
rms(total) = 0.35248E-02 rms(broyden)= 0.35225E-02
rms(prec ) = 0.50461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8650
5.7857 2.7071 2.3464 1.7112 0.9504 0.9504 1.0943 1.0943 1.0050 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.69788254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94634421
PAW double counting = 5922.06299988 -5860.61521863
entropy T*S EENTRO = 0.01514102
eigenvalues EBANDS = -566.57088592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19715416 eV
energy without entropy = -91.21229518 energy(sigma->0) = -91.20220117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6949636E-03 (-0.8511704E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0603093 magnetization
Broyden mixing:
rms(total) = 0.16937E-02 rms(broyden)= 0.16933E-02
rms(prec ) = 0.28429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
6.4614 2.9026 2.4812 1.8871 1.1068 1.1068 1.1119 1.1119 0.9175 1.0230
1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.66820172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94030383
PAW double counting = 5918.94424696 -5857.49509439
entropy T*S EENTRO = 0.01510510
eigenvalues EBANDS = -566.59655673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19784912 eV
energy without entropy = -91.21295422 energy(sigma->0) = -91.20288416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.9381660E-03 (-0.1870311E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0606800 magnetization
Broyden mixing:
rms(total) = 0.15181E-02 rms(broyden)= 0.15164E-02
rms(prec ) = 0.21074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9659
6.9972 3.3615 2.5257 2.1693 1.4137 1.0333 1.0333 1.1151 1.1151 0.9199
0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.59210026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93454093
PAW double counting = 5917.26202864 -5855.81184049
entropy T*S EENTRO = 0.01506740
eigenvalues EBANDS = -566.66883133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19878729 eV
energy without entropy = -91.21385469 energy(sigma->0) = -91.20380975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2936785E-03 (-0.2424131E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0607137 magnetization
Broyden mixing:
rms(total) = 0.12296E-02 rms(broyden)= 0.12295E-02
rms(prec ) = 0.15649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0067
7.2962 3.7410 2.4805 2.4805 1.7268 1.0937 1.0937 1.0811 1.0811 1.0766
1.0766 0.9296 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.55095337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93180811
PAW double counting = 5916.10867594 -5854.65811043
entropy T*S EENTRO = 0.01507865
eigenvalues EBANDS = -566.70792769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19908097 eV
energy without entropy = -91.21415962 energy(sigma->0) = -91.20410718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1356933E-03 (-0.3765798E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0605572 magnetization
Broyden mixing:
rms(total) = 0.47892E-03 rms(broyden)= 0.47746E-03
rms(prec ) = 0.63250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
7.4629 4.2064 2.4801 2.4801 1.8536 1.1179 1.1179 1.1199 1.1199 1.0738
1.0738 1.1200 0.9754 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.54827871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93229735
PAW double counting = 5916.78603303 -5855.33555186
entropy T*S EENTRO = 0.01509505
eigenvalues EBANDS = -566.71115935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19921666 eV
energy without entropy = -91.21431171 energy(sigma->0) = -91.20424834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4107715E-04 (-0.4699587E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0604924 magnetization
Broyden mixing:
rms(total) = 0.15805E-03 rms(broyden)= 0.15786E-03
rms(prec ) = 0.23319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0050
7.6960 4.5213 2.7223 2.4525 1.9193 1.0951 1.0951 1.0893 1.0893 1.2626
1.1498 1.1498 0.9086 0.9620 0.9620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.55851984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93320319
PAW double counting = 5917.27112416 -5855.82081394
entropy T*S EENTRO = 0.01508883
eigenvalues EBANDS = -566.70168797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19925774 eV
energy without entropy = -91.21434657 energy(sigma->0) = -91.20428735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.2129691E-04 (-0.2442772E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0604623 magnetization
Broyden mixing:
rms(total) = 0.15273E-03 rms(broyden)= 0.15267E-03
rms(prec ) = 0.19660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0369
7.8580 4.9096 2.7526 2.7526 2.0078 1.7775 1.0999 1.0999 1.1561 1.1561
1.1010 1.1010 0.9199 0.9199 0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.56468344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93358408
PAW double counting = 5917.26094066 -5855.81074183
entropy T*S EENTRO = 0.01509081
eigenvalues EBANDS = -566.69581714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19927903 eV
energy without entropy = -91.21436984 energy(sigma->0) = -91.20430930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1148598E-04 (-0.1403081E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0604663 magnetization
Broyden mixing:
rms(total) = 0.14140E-03 rms(broyden)= 0.14139E-03
rms(prec ) = 0.17033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0123
7.9318 4.9834 2.9816 2.4117 2.4117 1.7628 1.1028 1.1028 1.2482 1.2482
1.0789 1.0789 1.0684 1.0684 0.9158 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.56132406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93340993
PAW double counting = 5917.04123214 -5855.59104675
entropy T*S EENTRO = 0.01509056
eigenvalues EBANDS = -566.69900017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19929052 eV
energy without entropy = -91.21438108 energy(sigma->0) = -91.20432071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1552813E-05 (-0.2853044E-07)
number of electron 49.9999993 magnetization
augmentation part 2.0604663 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.02719663
-Hartree energ DENC = -3072.56101580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93338657
PAW double counting = 5916.93636679 -5855.48617947
entropy T*S EENTRO = 0.01508980
eigenvalues EBANDS = -566.69928780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19929207 eV
energy without entropy = -91.21438187 energy(sigma->0) = -91.20432201
--------------------------------------------------------------------------------------------------------
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 -79.7100 2 -79.6623 3 -79.7524 4 -79.7141 5 -93.1226
6 -93.0778 7 -93.1738 8 -93.1919 9 -39.7415 10 -39.7423
11 -39.7178 12 -39.6631 13 -39.6750 14 -39.6541 15 -40.4057
16 -39.6810 17 -39.5970 18 -40.4294
E-fermi : -5.7472 XC(G=0): -2.5849 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3522 2.00000
2 -23.8134 2.00000
3 -23.7904 2.00000
4 -23.2343 2.00000
5 -14.2690 2.00000
6 -13.0439 2.00000
7 -13.0171 2.00000
8 -11.0234 2.00000
9 -10.3625 2.00000
10 -9.7630 2.00000
11 -9.5694 2.00000
12 -9.2778 2.00000
13 -9.1905 2.00000
14 -8.9111 2.00000
15 -8.6977 2.00000
16 -8.4587 2.00000
17 -8.1066 2.00000
18 -7.7030 2.00000
19 -7.5866 2.00000
20 -7.1396 2.00000
21 -6.9140 2.00000
22 -6.7728 2.00000
23 -6.2406 2.00268
24 -6.1879 2.00784
25 -5.9095 1.98596
26 0.1892 0.00000
27 0.3905 0.00000
28 0.4627 0.00000
29 0.6185 0.00000
30 0.7552 0.00000
31 1.2986 0.00000
32 1.4122 0.00000
33 1.4803 0.00000
34 1.5323 0.00000
35 1.7616 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3526 2.00000
2 -23.8138 2.00000
3 -23.7909 2.00000
4 -23.2348 2.00000
5 -14.2691 2.00000
6 -13.0441 2.00000
7 -13.0176 2.00000
8 -11.0240 2.00000
9 -10.3611 2.00000
10 -9.7646 2.00000
11 -9.5697 2.00000
12 -9.2785 2.00000
13 -9.1915 2.00000
14 -8.9112 2.00000
15 -8.6978 2.00000
16 -8.4593 2.00000
17 -8.1071 2.00000
18 -7.7039 2.00000
19 -7.5875 2.00000
20 -7.1409 2.00000
21 -6.9152 2.00000
22 -6.7740 2.00000
23 -6.2387 2.00279
24 -6.1862 2.00809
25 -5.9165 2.00201
26 0.3178 0.00000
27 0.3660 0.00000
28 0.5582 0.00000
29 0.6540 0.00000
30 0.7306 0.00000
31 0.9358 0.00000
32 1.3927 0.00000
33 1.4421 0.00000
34 1.7021 0.00000
35 1.7458 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3525 2.00000
2 -23.8139 2.00000
3 -23.7909 2.00000
4 -23.2348 2.00000
5 -14.2684 2.00000
6 -13.0449 2.00000
7 -13.0191 2.00000
8 -11.0218 2.00000
9 -10.3389 2.00000
10 -9.7614 2.00000
11 -9.6152 2.00000
12 -9.3192 2.00000
13 -9.1868 2.00000
14 -8.8996 2.00000
15 -8.6224 2.00000
16 -8.4598 2.00000
17 -8.1361 2.00000
18 -7.6946 2.00000
19 -7.5856 2.00000
20 -7.1432 2.00000
21 -6.9104 2.00000
22 -6.7907 2.00000
23 -6.2465 2.00235
24 -6.1894 2.00762
25 -5.9048 1.97397
26 0.2630 0.00000
27 0.4581 0.00000
28 0.5288 0.00000
29 0.6160 0.00000
30 0.9303 0.00000
31 1.1405 0.00000
32 1.2522 0.00000
33 1.3548 0.00000
34 1.5332 0.00000
35 1.7300 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3526 2.00000
2 -23.8138 2.00000
3 -23.7910 2.00000
4 -23.2347 2.00000
5 -14.2692 2.00000
6 -13.0441 2.00000
7 -13.0174 2.00000
8 -11.0240 2.00000
9 -10.3626 2.00000
10 -9.7634 2.00000
11 -9.5698 2.00000
12 -9.2783 2.00000
13 -9.1914 2.00000
14 -8.9117 2.00000
15 -8.6981 2.00000
16 -8.4583 2.00000
17 -8.1077 2.00000
18 -7.7035 2.00000
19 -7.5875 2.00000
20 -7.1408 2.00000
21 -6.9132 2.00000
22 -6.7740 2.00000
23 -6.2410 2.00265
24 -6.1896 2.00759
25 -5.9116 1.99103
26 0.3033 0.00000
27 0.4298 0.00000
28 0.5196 0.00000
29 0.5928 0.00000
30 0.7445 0.00000
31 0.8657 0.00000
32 1.2892 0.00000
33 1.6362 0.00000
34 1.6657 0.00000
35 1.8012 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3525 2.00000
2 -23.8138 2.00000
3 -23.7910 2.00000
4 -23.2347 2.00000
5 -14.2683 2.00000
6 -13.0449 2.00000
7 -13.0193 2.00000
8 -11.0218 2.00000
9 -10.3371 2.00000
10 -9.7622 2.00000
11 -9.6155 2.00000
12 -9.3194 2.00000
13 -9.1873 2.00000
14 -8.8994 2.00000
15 -8.6221 2.00000
16 -8.4599 2.00000
17 -8.1362 2.00000
18 -7.6947 2.00000
19 -7.5856 2.00000
20 -7.1434 2.00000
21 -6.9110 2.00000
22 -6.7908 2.00000
23 -6.2447 2.00245
24 -6.1864 2.00807
25 -5.9112 1.98998
26 0.3531 0.00000
27 0.5278 0.00000
28 0.5738 0.00000
29 0.6686 0.00000
30 0.9063 0.00000
31 0.9924 0.00000
32 1.2536 0.00000
33 1.3359 0.00000
34 1.4529 0.00000
35 1.5294 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3524 2.00000
2 -23.8138 2.00000
3 -23.7910 2.00000
4 -23.2347 2.00000
5 -14.2683 2.00000
6 -13.0448 2.00000
7 -13.0191 2.00000
8 -11.0219 2.00000
9 -10.3386 2.00000
10 -9.7614 2.00000
11 -9.6151 2.00000
12 -9.3192 2.00000
13 -9.1875 2.00000
14 -8.8997 2.00000
15 -8.6225 2.00000
16 -8.4588 2.00000
17 -8.1367 2.00000
18 -7.6945 2.00000
19 -7.5857 2.00000
20 -7.1432 2.00000
21 -6.9090 2.00000
22 -6.7908 2.00000
23 -6.2463 2.00236
24 -6.1901 2.00753
25 -5.9062 1.97761
26 0.3679 0.00000
27 0.4187 0.00000
28 0.5750 0.00000
29 0.6895 0.00000
30 0.9030 0.00000
31 0.9996 0.00000
32 1.2024 0.00000
33 1.3445 0.00000
34 1.4884 0.00000
35 1.6679 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3525 2.00000
2 -23.8139 2.00000
3 -23.7908 2.00000
4 -23.2348 2.00000
5 -14.2692 2.00000
6 -13.0441 2.00000
7 -13.0175 2.00000
8 -11.0241 2.00000
9 -10.3608 2.00000
10 -9.7644 2.00000
11 -9.5698 2.00000
12 -9.2786 2.00000
13 -9.1921 2.00000
14 -8.9114 2.00000
15 -8.6978 2.00000
16 -8.4582 2.00000
17 -8.1076 2.00000
18 -7.7037 2.00000
19 -7.5876 2.00000
20 -7.1412 2.00000
21 -6.9139 2.00000
22 -6.7739 2.00000
23 -6.2383 2.00281
24 -6.1871 2.00796
25 -5.9177 2.00464
26 0.2998 0.00000
27 0.4184 0.00000
28 0.5752 0.00000
29 0.6554 0.00000
30 0.8537 0.00000
31 1.0099 0.00000
32 1.2188 0.00000
33 1.3817 0.00000
34 1.5579 0.00000
35 1.7522 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3520 2.00000
2 -23.8135 2.00000
3 -23.7906 2.00000
4 -23.2344 2.00000
5 -14.2682 2.00000
6 -13.0446 2.00000
7 -13.0190 2.00000
8 -11.0214 2.00000
9 -10.3366 2.00000
10 -9.7619 2.00000
11 -9.6151 2.00000
12 -9.3189 2.00000
13 -9.1877 2.00000
14 -8.8991 2.00000
15 -8.6218 2.00000
16 -8.4585 2.00000
17 -8.1364 2.00000
18 -7.6940 2.00000
19 -7.5853 2.00000
20 -7.1430 2.00000
21 -6.9093 2.00000
22 -6.7900 2.00000
23 -6.2438 2.00249
24 -6.1868 2.00801
25 -5.9118 1.99151
26 0.3769 0.00000
27 0.5109 0.00000
28 0.5645 0.00000
29 0.6866 0.00000
30 0.9893 0.00000
31 1.1478 0.00000
32 1.2025 0.00000
33 1.3111 0.00000
34 1.4781 0.00000
35 1.5922 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
13.682 -16.765 -0.044 -0.022 0.002 0.056 0.028 -0.003
-16.765 20.571 0.056 0.028 -0.003 -0.071 -0.036 0.004
-0.044 0.056 -10.253 0.012 -0.038 12.665 -0.015 0.051
-0.022 0.028 0.012 -10.256 0.062 -0.015 12.670 -0.083
0.002 -0.003 -0.038 0.062 -10.349 0.051 -0.083 12.793
0.056 -0.071 12.665 -0.015 0.051 -15.565 0.021 -0.068
0.028 -0.036 -0.015 12.670 -0.083 0.021 -15.571 0.112
-0.003 0.004 0.051 -0.083 12.793 -0.068 0.112 -15.737
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.157 0.075 -0.009 0.063 0.031 -0.004
0.578 0.142 0.143 0.072 -0.008 0.029 0.014 -0.002
0.157 0.143 2.276 -0.027 0.076 0.283 -0.016 0.052
0.075 0.072 -0.027 2.301 -0.125 -0.016 0.291 -0.085
-0.009 -0.008 0.076 -0.125 2.464 0.052 -0.086 0.413
0.063 0.029 0.283 -0.016 0.052 0.039 -0.005 0.015
0.031 0.014 -0.016 0.291 -0.086 -0.005 0.043 -0.024
-0.004 -0.002 0.052 -0.085 0.413 0.015 -0.024 0.077
------------------------ 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 62.21109 1266.19596 -223.38196 -80.82848 -45.41314 -724.88790
Hartree 777.07004 1714.26804 581.22048 -60.60996 -36.72720 -472.12066
E(xc) -204.73617 -204.13800 -204.79590 -0.08935 -0.05145 -0.59426
Local -1420.10587 -3541.62477 -941.86519 140.10714 80.62506 1174.08281
n-local 15.01286 14.58799 15.18495 0.28518 0.51903 -0.09059
augment 7.62156 7.01041 7.80649 0.00563 -0.04172 0.77947
Kinetic 752.59518 735.37159 754.85324 0.25529 0.64684 23.23713
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7982485 -0.7957353 -3.4448465 -0.8745517 -0.4425865 0.4060013
in kB -4.4832903 -1.2749091 -5.5192549 -1.4011869 -0.7091021 0.6504862
external PRESSURE = -3.7591515 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.196E+03 0.656E+02 0.359E+02 -.214E+03 -.747E+02 -.102E+01 0.179E+02 0.916E+01 0.568E-04 -.417E-03 -.119E-03
-.114E+03 -.419E+02 0.171E+03 0.114E+03 0.428E+02 -.190E+03 -.209E+00 -.795E+00 0.193E+02 0.836E-04 0.133E-03 -.872E-04
0.644E+02 0.603E+02 -.192E+03 -.577E+02 -.659E+02 0.210E+03 -.672E+01 0.548E+01 -.182E+02 -.128E-03 0.930E-04 0.163E-03
0.991E+02 -.155E+03 0.141E+02 -.112E+03 0.165E+03 -.223E+02 0.133E+02 -.107E+02 0.827E+01 0.139E-03 0.128E-03 0.155E-03
0.119E+03 0.142E+03 -.177E+02 -.122E+03 -.144E+03 0.180E+02 0.246E+01 0.215E+01 -.292E+00 0.373E-03 -.137E-03 -.245E-03
-.173E+03 0.754E+02 0.392E+02 0.177E+03 -.760E+02 -.391E+02 -.323E+01 0.800E+00 -.207E+00 -.323E-03 -.351E-03 0.113E-03
0.109E+03 -.880E+02 -.134E+03 -.111E+03 0.888E+02 0.137E+03 0.199E+01 -.528E+00 -.301E+01 -.733E-04 -.324E-04 0.260E-03
-.812E+02 -.153E+03 0.542E+02 0.837E+02 0.155E+03 -.555E+02 -.231E+01 -.238E+01 0.143E+01 0.158E-03 0.131E-03 -.108E-03
0.984E+01 0.415E+02 -.313E+02 -.984E+01 -.443E+02 0.335E+02 -.283E-01 0.256E+01 -.207E+01 0.102E-04 -.135E-04 -.205E-04
0.466E+02 0.156E+02 0.260E+02 -.492E+02 -.156E+02 -.281E+02 0.253E+01 -.192E-01 0.197E+01 0.313E-04 -.153E-04 0.107E-04
-.318E+02 0.249E+02 0.389E+02 0.332E+02 -.265E+02 -.417E+02 -.135E+01 0.146E+01 0.261E+01 -.204E-04 -.220E-04 0.279E-05
-.464E+02 0.578E+01 -.288E+02 0.486E+02 -.556E+01 0.313E+02 -.209E+01 -.323E+00 -.238E+01 -.173E-04 -.103E-04 0.687E-06
0.511E+02 -.134E+02 -.121E+02 -.542E+02 0.138E+02 0.119E+02 0.314E+01 -.406E+00 0.736E-02 0.143E-04 -.831E-05 0.420E-04
-.466E+01 -.233E+02 -.489E+02 0.587E+01 0.245E+02 0.515E+02 -.108E+01 -.118E+01 -.273E+01 -.934E-05 0.224E-05 0.446E-05
0.784E+01 -.182E+02 0.312E+02 -.703E+01 0.193E+02 -.364E+02 -.821E+00 -.861E+00 0.501E+01 0.303E-04 0.178E-04 0.419E-04
-.220E+01 -.315E+02 0.437E+02 0.163E+01 0.332E+02 -.463E+02 0.369E+00 -.159E+01 0.276E+01 0.196E-04 0.193E-04 0.307E-05
-.392E+02 -.319E+02 -.196E+02 0.411E+02 0.330E+02 0.212E+02 -.203E+01 -.140E+01 -.175E+01 -.275E-04 0.380E-05 -.172E-04
0.161E+02 -.165E+02 -.141E+02 -.171E+02 0.157E+02 0.193E+02 0.890E+00 0.913E+00 -.501E+01 0.377E-04 0.361E-04 -.230E-04
-----------------------------------------------------------------------------------------------
-.383E+01 -.111E+02 -.149E+02 0.391E-13 0.764E-13 0.320E-13 0.383E+01 0.111E+02 0.149E+02 0.355E-03 -.442E-03 0.177E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70825 2.17081 4.87930 -0.032463 -0.183381 0.033480
5.53726 4.56899 4.00558 0.097256 0.076824 0.049263
3.32335 3.56082 6.72180 -0.014984 -0.086271 0.104636
3.65106 5.88727 5.41781 0.031246 -0.086629 0.083439
3.34027 2.21429 5.78203 0.072427 0.055540 0.032402
6.00977 3.05624 4.43541 0.046809 0.195243 -0.058047
2.97027 5.15813 6.73697 -0.018804 0.299489 -0.024212
5.03642 6.04525 4.52481 0.128760 0.049776 0.134211
3.34683 1.06450 6.69999 -0.031959 -0.244772 0.092377
2.16862 2.22513 4.87362 -0.091619 -0.033295 -0.077654
6.61755 2.39933 3.26345 0.055748 -0.068454 -0.141191
6.97778 3.19676 5.55011 0.064203 -0.105118 0.163065
1.49247 5.35110 6.71152 0.052844 0.021567 -0.200485
3.49529 5.72083 8.01427 0.133834 0.007307 -0.127196
3.32557 8.34888 4.15503 -0.019382 0.215030 -0.198424
4.83704 6.80156 3.25991 -0.195516 0.033337 0.170034
6.06067 6.73308 5.40056 -0.174194 -0.255661 -0.203034
3.20238 8.22222 4.87842 -0.104206 0.109466 0.167337
-----------------------------------------------------------------------------------
total drift: 0.006182 0.011173 -0.010458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1992920731 eV
energy without entropy= -91.2143818702 energy(sigma->0) = -91.20432201
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.978 0.005 4.220
2 1.237 2.974 0.005 4.216
3 1.237 2.977 0.005 4.219
4 1.235 2.966 0.005 4.207
5 0.675 0.966 0.310 1.951
6 0.674 0.967 0.312 1.953
7 0.671 0.955 0.305 1.931
8 0.671 0.944 0.298 1.913
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.24 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.340
User time (sec): 160.500
System time (sec): 0.840
Elapsed time (sec): 161.505
Maximum memory used (kb): 896228.
Average memory used (kb): N/A
Minor page faults: 156106
Major page faults: 0
Voluntary context switches: 4420