iterations/neb0_image01_iter47_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 22:39:56
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 0.467 0.241 0.472- 5 1.64 6 1.64
2 0.551 0.475 0.369- 6 1.64 8 1.65
3 0.334 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.266 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.530 0.639 0.374- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.319 0.125 0.641- 5 1.49
10 0.214 0.260 0.465- 5 1.49
11 0.671 0.256 0.327- 6 1.48
12 0.683 0.354 0.551- 6 1.49
13 0.121 0.492 0.746- 7 1.48
14 0.341 0.542 0.848- 7 1.49
15 0.388 0.671 0.346- 8 1.49
16 0.618 0.704 0.272- 8 1.49
17 0.564 0.690 0.511- 8 1.50
18 0.345 0.705 0.619- 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)
0.467392900 0.240763800 0.472491190
0.551247030 0.475232970 0.368677560
0.334156830 0.379537870 0.658027070
0.270185330 0.643939590 0.619989320
0.328474290 0.249109470 0.558994480
0.598163840 0.331379260 0.431082860
0.265678370 0.514943230 0.722832430
0.530335170 0.638561000 0.374064990
0.319130790 0.125266840 0.640622670
0.213833600 0.260185540 0.464783820
0.671431010 0.255682960 0.326791460
0.683193450 0.354203150 0.551298490
0.120807950 0.492025520 0.745589420
0.341345750 0.542441690 0.848025070
0.387644920 0.671229780 0.345811810
0.617617550 0.703546740 0.272396570
0.564159070 0.689880320 0.510567400
0.345288290 0.704588200 0.619011380
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)
0.46739290 0.24076380 0.47249119
0.55124703 0.47523297 0.36867756
0.33415683 0.37953787 0.65802707
0.27018533 0.64393959 0.61998932
0.32847429 0.24910947 0.55899448
0.59816384 0.33137926 0.43108286
0.26567837 0.51494323 0.72283243
0.53033517 0.63856100 0.37406499
0.31913079 0.12526684 0.64062267
0.21383360 0.26018554 0.46478382
0.67143101 0.25568296 0.32679146
0.68319345 0.35420315 0.55129849
0.12080795 0.49202552 0.74558942
0.34134575 0.54244169 0.84802507
0.38764492 0.67122978 0.34581181
0.61761755 0.70354674 0.27239657
0.56415907 0.68988032 0.51056740
0.34528829 0.70458820 0.61901138
position of ions in cartesian coordinates (Angst):
4.67392900 2.40763800 4.72491190
5.51247030 4.75232970 3.68677560
3.34156830 3.79537870 6.58027070
2.70185330 6.43939590 6.19989320
3.28474290 2.49109470 5.58994480
5.98163840 3.31379260 4.31082860
2.65678370 5.14943230 7.22832430
5.30335170 6.38561000 3.74064990
3.19130790 1.25266840 6.40622670
2.13833600 2.60185540 4.64783820
6.71431010 2.55682960 3.26791460
6.83193450 3.54203150 5.51298490
1.20807950 4.92025520 7.45589420
3.41345750 5.42441690 8.48025070
3.87644920 6.71229780 3.45811810
6.17617550 7.03546740 2.72396570
5.64159070 6.89880320 5.10567400
3.45288290 7.04588200 6.19011380
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4059 (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) : 0.3669855E+03 (-0.1430033E+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 = 880.58981660
-Hartree energ DENC = -2674.52299521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89924975
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00505096
eigenvalues EBANDS = -271.70032040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.98551776 eV
energy without entropy = 366.99056873 energy(sigma->0) = 366.98720142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634902E+03 (-0.3500834E+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 = 880.58981660
-Hartree energ DENC = -2674.52299521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89924975
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00209543
eigenvalues EBANDS = -635.19766178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49532278 eV
energy without entropy = 3.49322735 energy(sigma->0) = 3.49462430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9914207E+02 (-0.9879922E+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 = 880.58981660
-Hartree energ DENC = -2674.52299521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89924975
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02038115
eigenvalues EBANDS = -734.35801758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64674730 eV
energy without entropy = -95.66712846 energy(sigma->0) = -95.65354102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4573394E+01 (-0.4563762E+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 = 880.58981660
-Hartree energ DENC = -2674.52299521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89924975
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02645821
eigenvalues EBANDS = -738.93748846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22014113 eV
energy without entropy = -100.24659933 energy(sigma->0) = -100.22896053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9121342E-01 (-0.9116048E-01)
number of electron 50.0000075 magnetization
augmentation part 2.6747038 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22243E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2674.52299521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89924975
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02600947
eigenvalues EBANDS = -739.02825313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31135454 eV
energy without entropy = -100.33736401 energy(sigma->0) = -100.32002436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8634078E+01 (-0.3111813E+01)
number of electron 50.0000063 magnetization
augmentation part 2.1120655 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2777.62301027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66374302
PAW double counting = 3108.74671134 -3047.16636018
entropy T*S EENTRO = 0.01828226
eigenvalues EBANDS = -632.54161048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67727652 eV
energy without entropy = -91.69555878 energy(sigma->0) = -91.68337060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8187765E+00 (-0.1836795E+00)
number of electron 50.0000061 magnetization
augmentation part 2.0249214 magnetization
Broyden mixing:
rms(total) = 0.48387E+00 rms(broyden)= 0.48380E+00
rms(prec ) = 0.59038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1391 1.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2803.91195006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75785650
PAW double counting = 4740.46383673 -4678.99802966
entropy T*S EENTRO = 0.01694289
eigenvalues EBANDS = -607.41212425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85850006 eV
energy without entropy = -90.87544295 energy(sigma->0) = -90.86414769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3823216E+00 (-0.5579101E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0479352 magnetization
Broyden mixing:
rms(total) = 0.16826E+00 rms(broyden)= 0.16825E+00
rms(prec ) = 0.22919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2071 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2818.96178834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99742681
PAW double counting = 5456.70786273 -5395.24580262
entropy T*S EENTRO = 0.01608518
eigenvalues EBANDS = -593.21493001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47617845 eV
energy without entropy = -90.49226363 energy(sigma->0) = -90.48154018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8638167E-01 (-0.1382145E-01)
number of electron 50.0000061 magnetization
augmentation part 2.0513558 magnetization
Broyden mixing:
rms(total) = 0.43018E-01 rms(broyden)= 0.42995E-01
rms(prec ) = 0.85641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
2.3636 1.1085 1.1085 1.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2835.08956656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03314273
PAW double counting = 5768.39284429 -5706.98695770
entropy T*S EENTRO = 0.01582928
eigenvalues EBANDS = -577.98005662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38979678 eV
energy without entropy = -90.40562606 energy(sigma->0) = -90.39507321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.5809565E-02 (-0.4563914E-02)
number of electron 50.0000061 magnetization
augmentation part 2.0404624 magnetization
Broyden mixing:
rms(total) = 0.31653E-01 rms(broyden)= 0.31640E-01
rms(prec ) = 0.54219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.2791 2.2791 0.9080 1.1159 1.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2843.77387155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39526424
PAW double counting = 5802.07323620 -5740.68164309
entropy T*S EENTRO = 0.01562909
eigenvalues EBANDS = -569.63756989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38398722 eV
energy without entropy = -90.39961631 energy(sigma->0) = -90.38919692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3751399E-02 (-0.6830376E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0425095 magnetization
Broyden mixing:
rms(total) = 0.14528E-01 rms(broyden)= 0.14526E-01
rms(prec ) = 0.33000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6809 1.9589 1.0635 1.1211 1.2250 1.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2844.95533131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35523384
PAW double counting = 5751.51576755 -5690.09219761
entropy T*S EENTRO = 0.01548075
eigenvalues EBANDS = -568.45165962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38773862 eV
energy without entropy = -90.40321936 energy(sigma->0) = -90.39289887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3418814E-02 (-0.6690687E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0467049 magnetization
Broyden mixing:
rms(total) = 0.12347E-01 rms(broyden)= 0.12337E-01
rms(prec ) = 0.22796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
2.7097 2.5433 0.9496 1.1316 1.1316 1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2847.36165860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42471028
PAW double counting = 5748.87791077 -5687.44127164
entropy T*S EENTRO = 0.01537782
eigenvalues EBANDS = -566.13119385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39115743 eV
energy without entropy = -90.40653525 energy(sigma->0) = -90.39628337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2821550E-02 (-0.1176441E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0461623 magnetization
Broyden mixing:
rms(total) = 0.78052E-02 rms(broyden)= 0.78045E-02
rms(prec ) = 0.14833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
3.4473 2.4767 2.0930 0.9324 1.0914 1.0914 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2848.23977862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40866794
PAW double counting = 5728.98906145 -5667.54850800
entropy T*S EENTRO = 0.01538148
eigenvalues EBANDS = -565.24377102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39397898 eV
energy without entropy = -90.40936047 energy(sigma->0) = -90.39910614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3002386E-02 (-0.1686631E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0443379 magnetization
Broyden mixing:
rms(total) = 0.61960E-02 rms(broyden)= 0.61920E-02
rms(prec ) = 0.96422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7223
4.3859 2.5526 2.2988 1.1430 1.1430 1.0669 0.9045 1.0031 1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2849.73260132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44641308
PAW double counting = 5741.49595002 -5680.05686201
entropy T*S EENTRO = 0.01534213
eigenvalues EBANDS = -563.79019106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39698137 eV
energy without entropy = -90.41232349 energy(sigma->0) = -90.40209541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2149945E-02 (-0.4402437E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0435295 magnetization
Broyden mixing:
rms(total) = 0.41604E-02 rms(broyden)= 0.41590E-02
rms(prec ) = 0.62209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
5.0583 2.6552 2.3274 1.0586 1.0586 1.3053 1.0855 1.0855 0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2850.17609503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45549859
PAW double counting = 5744.15020745 -5682.71345664
entropy T*S EENTRO = 0.01530244
eigenvalues EBANDS = -563.35555592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39913131 eV
energy without entropy = -90.41443375 energy(sigma->0) = -90.40423213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1170066E-02 (-0.5832118E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0450254 magnetization
Broyden mixing:
rms(total) = 0.34797E-02 rms(broyden)= 0.34764E-02
rms(prec ) = 0.49069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
5.6546 2.9191 2.6013 1.6773 0.9778 0.9778 1.1235 1.1235 1.0392 1.0392
0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2850.16527640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44634002
PAW double counting = 5740.30637039 -5678.86626420
entropy T*S EENTRO = 0.01528724
eigenvalues EBANDS = -563.36172621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40030138 eV
energy without entropy = -90.41558862 energy(sigma->0) = -90.40539712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.9437927E-03 (-0.1701200E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0452813 magnetization
Broyden mixing:
rms(total) = 0.22637E-02 rms(broyden)= 0.22631E-02
rms(prec ) = 0.29288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8004
6.2211 2.9501 2.4880 1.9700 0.9703 0.9703 1.1192 1.1192 0.9945 0.9945
0.9417 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2850.23066742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44450862
PAW double counting = 5741.13640503 -5679.69618479
entropy T*S EENTRO = 0.01529440
eigenvalues EBANDS = -563.29556880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40124517 eV
energy without entropy = -90.41653957 energy(sigma->0) = -90.40634330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1758306E-03 (-0.4930491E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0452105 magnetization
Broyden mixing:
rms(total) = 0.14083E-02 rms(broyden)= 0.14078E-02
rms(prec ) = 0.18845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
6.6873 3.4439 2.4725 2.3142 1.4647 0.9782 0.9782 1.1411 1.1411 1.0809
1.0809 0.9000 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2850.18625478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44158673
PAW double counting = 5740.76773907 -5679.32714921
entropy T*S EENTRO = 0.01529549
eigenvalues EBANDS = -563.33760608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40142100 eV
energy without entropy = -90.41671649 energy(sigma->0) = -90.40651950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2684449E-03 (-0.5185398E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0448123 magnetization
Broyden mixing:
rms(total) = 0.36388E-03 rms(broyden)= 0.36254E-03
rms(prec ) = 0.57008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9120
7.2985 3.9135 2.6368 2.2912 1.5769 0.9651 0.9651 1.1119 1.1119 1.0856
1.0856 0.9790 0.8736 0.8736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2850.20041610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44247443
PAW double counting = 5742.76112757 -5681.32094918
entropy T*S EENTRO = 0.01529480
eigenvalues EBANDS = -563.32418876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40168945 eV
energy without entropy = -90.41698425 energy(sigma->0) = -90.40678771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5361905E-04 (-0.4474483E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0447726 magnetization
Broyden mixing:
rms(total) = 0.40423E-03 rms(broyden)= 0.40413E-03
rms(prec ) = 0.53630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
7.4839 4.0990 2.6526 2.2978 1.8846 0.9873 0.9873 1.1559 1.1559 1.1657
1.1657 0.9914 0.9914 0.9295 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2850.19300601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44227945
PAW double counting = 5742.79022037 -5681.35017175
entropy T*S EENTRO = 0.01529406
eigenvalues EBANDS = -563.33132698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40174306 eV
energy without entropy = -90.41703712 energy(sigma->0) = -90.40684108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4518086E-04 (-0.4991518E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0447595 magnetization
Broyden mixing:
rms(total) = 0.31550E-03 rms(broyden)= 0.31543E-03
rms(prec ) = 0.39492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.7701 4.7529 2.7481 2.7481 2.0128 1.5508 0.9789 0.9789 1.1717 1.1717
1.1516 1.1516 0.9476 0.9476 0.8952 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2850.18841684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44235827
PAW double counting = 5742.42504894 -5680.98513048
entropy T*S EENTRO = 0.01529361
eigenvalues EBANDS = -563.33590954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40178825 eV
energy without entropy = -90.41708186 energy(sigma->0) = -90.40688612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1940109E-04 (-0.3345084E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0447934 magnetization
Broyden mixing:
rms(total) = 0.20234E-03 rms(broyden)= 0.20228E-03
rms(prec ) = 0.25427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9564
7.8024 4.8233 2.8184 2.8184 2.1059 1.7492 0.9882 0.9882 1.1636 1.1636
1.1121 1.1121 0.9810 0.9810 0.9156 0.8679 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2850.17692742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44181474
PAW double counting = 5741.88026862 -5680.44028662
entropy T*S EENTRO = 0.01529247
eigenvalues EBANDS = -563.34693722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40180765 eV
energy without entropy = -90.41710011 energy(sigma->0) = -90.40690513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2641068E-05 (-0.1744585E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0447934 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.58981660
-Hartree energ DENC = -2850.17569753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44170142
PAW double counting = 5741.74322947 -5680.30319353
entropy T*S EENTRO = 0.01529115
eigenvalues EBANDS = -563.34810906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40181029 eV
energy without entropy = -90.41710143 energy(sigma->0) = -90.40690734
--------------------------------------------------------------------------------------------------------
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 -79.6334 2 -79.6977 3 -79.6761 4 -79.6607 5 -93.0816
6 -93.0712 7 -93.0113 8 -92.8210 9 -39.6492 10 -39.6242
11 -39.6163 12 -39.6002 13 -39.6228 14 -39.6533 15 -39.6763
16 -39.7725 17 -39.8594 18 -44.0350
E-fermi : -5.7649 XC(G=0): -2.6506 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2275 2.00000
2 -24.0229 2.00000
3 -23.6711 2.00000
4 -23.3282 2.00000
5 -14.0675 2.00000
6 -13.4712 2.00000
7 -12.6369 2.00000
8 -11.5975 2.00000
9 -10.5460 2.00000
10 -9.7927 2.00000
11 -9.4417 2.00000
12 -9.3224 2.00000
13 -8.9784 2.00000
14 -8.5939 2.00000
15 -8.4647 2.00000
16 -8.1987 2.00000
17 -7.8832 2.00000
18 -7.6648 2.00000
19 -7.1069 2.00000
20 -6.9199 2.00000
21 -6.7392 2.00000
22 -6.5338 2.00000
23 -6.3392 2.00038
24 -6.1861 2.01117
25 -5.9291 1.99052
26 0.0046 0.00000
27 0.0234 0.00000
28 0.5718 0.00000
29 0.6510 0.00000
30 0.7217 0.00000
31 1.1463 0.00000
32 1.3846 0.00000
33 1.5375 0.00000
34 1.6330 0.00000
35 1.7176 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2281 2.00000
2 -24.0234 2.00000
3 -23.6715 2.00000
4 -23.3287 2.00000
5 -14.0677 2.00000
6 -13.4715 2.00000
7 -12.6374 2.00000
8 -11.5980 2.00000
9 -10.5455 2.00000
10 -9.7926 2.00000
11 -9.4437 2.00000
12 -9.3232 2.00000
13 -8.9783 2.00000
14 -8.5944 2.00000
15 -8.4644 2.00000
16 -8.1988 2.00000
17 -7.8844 2.00000
18 -7.6653 2.00000
19 -7.1093 2.00000
20 -6.9214 2.00000
21 -6.7401 2.00000
22 -6.5349 2.00000
23 -6.3412 2.00036
24 -6.1820 2.01201
25 -5.9330 1.99950
26 0.0216 0.00000
27 0.1485 0.00000
28 0.5687 0.00000
29 0.6793 0.00000
30 0.7659 0.00000
31 0.9620 0.00000
32 1.3004 0.00000
33 1.4494 0.00000
34 1.6698 0.00000
35 1.6944 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2281 2.00000
2 -24.0235 2.00000
3 -23.6715 2.00000
4 -23.3287 2.00000
5 -14.0672 2.00000
6 -13.4712 2.00000
7 -12.6391 2.00000
8 -11.5982 2.00000
9 -10.5432 2.00000
10 -9.7927 2.00000
11 -9.4418 2.00000
12 -9.3254 2.00000
13 -8.9780 2.00000
14 -8.5933 2.00000
15 -8.4692 2.00000
16 -8.2003 2.00000
17 -7.8864 2.00000
18 -7.6646 2.00000
19 -7.1060 2.00000
20 -6.9215 2.00000
21 -6.7362 2.00000
22 -6.5387 2.00000
23 -6.3372 2.00040
24 -6.1865 2.01110
25 -5.9235 1.97659
26 -0.0099 0.00000
27 0.0597 0.00000
28 0.5136 0.00000
29 0.6735 0.00000
30 0.9510 0.00000
31 0.9926 0.00000
32 1.1337 0.00000
33 1.5115 0.00000
34 1.5826 0.00000
35 1.7139 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2280 2.00000
2 -24.0234 2.00000
3 -23.6715 2.00000
4 -23.3286 2.00000
5 -14.0678 2.00000
6 -13.4713 2.00000
7 -12.6373 2.00000
8 -11.5983 2.00000
9 -10.5457 2.00000
10 -9.7934 2.00000
11 -9.4432 2.00000
12 -9.3227 2.00000
13 -8.9780 2.00000
14 -8.5933 2.00000
15 -8.4651 2.00000
16 -8.1998 2.00000
17 -7.8842 2.00000
18 -7.6656 2.00000
19 -7.1089 2.00000
20 -6.9185 2.00000
21 -6.7393 2.00000
22 -6.5349 2.00000
23 -6.3413 2.00036
24 -6.1870 2.01101
25 -5.9302 1.99311
26 0.0264 0.00000
27 0.1526 0.00000
28 0.4821 0.00000
29 0.7095 0.00000
30 0.7639 0.00000
31 1.0153 0.00000
32 1.2620 0.00000
33 1.4173 0.00000
34 1.6280 0.00000
35 1.7326 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2281 2.00000
2 -24.0234 2.00000
3 -23.6715 2.00000
4 -23.3286 2.00000
5 -14.0672 2.00000
6 -13.4712 2.00000
7 -12.6392 2.00000
8 -11.5980 2.00000
9 -10.5425 2.00000
10 -9.7922 2.00000
11 -9.4434 2.00000
12 -9.3258 2.00000
13 -8.9774 2.00000
14 -8.5931 2.00000
15 -8.4686 2.00000
16 -8.1997 2.00000
17 -7.8869 2.00000
18 -7.6645 2.00000
19 -7.1079 2.00000
20 -6.9222 2.00000
21 -6.7362 2.00000
22 -6.5391 2.00000
23 -6.3386 2.00038
24 -6.1814 2.01213
25 -5.9268 1.98497
26 0.0110 0.00000
27 0.1405 0.00000
28 0.6000 0.00000
29 0.7070 0.00000
30 0.8442 0.00000
31 1.0430 0.00000
32 1.2051 0.00000
33 1.3086 0.00000
34 1.5639 0.00000
35 1.5927 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2279 2.00000
2 -24.0233 2.00000
3 -23.6716 2.00000
4 -23.3288 2.00000
5 -14.0673 2.00000
6 -13.4710 2.00000
7 -12.6392 2.00000
8 -11.5983 2.00000
9 -10.5427 2.00000
10 -9.7931 2.00000
11 -9.4428 2.00000
12 -9.3254 2.00000
13 -8.9771 2.00000
14 -8.5921 2.00000
15 -8.4693 2.00000
16 -8.2008 2.00000
17 -7.8868 2.00000
18 -7.6650 2.00000
19 -7.1070 2.00000
20 -6.9195 2.00000
21 -6.7355 2.00000
22 -6.5392 2.00000
23 -6.3386 2.00038
24 -6.1865 2.01111
25 -5.9233 1.97608
26 0.0588 0.00000
27 0.1104 0.00000
28 0.4985 0.00000
29 0.7159 0.00000
30 0.8281 0.00000
31 1.0358 0.00000
32 1.1507 0.00000
33 1.4039 0.00000
34 1.4975 0.00000
35 1.7333 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2279 2.00000
2 -24.0234 2.00000
3 -23.6714 2.00000
4 -23.3287 2.00000
5 -14.0678 2.00000
6 -13.4713 2.00000
7 -12.6375 2.00000
8 -11.5981 2.00000
9 -10.5450 2.00000
10 -9.7928 2.00000
11 -9.4447 2.00000
12 -9.3230 2.00000
13 -8.9775 2.00000
14 -8.5931 2.00000
15 -8.4645 2.00000
16 -8.1992 2.00000
17 -7.8848 2.00000
18 -7.6655 2.00000
19 -7.1106 2.00000
20 -6.9193 2.00000
21 -6.7390 2.00000
22 -6.5355 2.00000
23 -6.3426 2.00034
24 -6.1819 2.01203
25 -5.9332 1.99986
26 0.0355 0.00000
27 0.2472 0.00000
28 0.6182 0.00000
29 0.6725 0.00000
30 0.8356 0.00000
31 0.9725 0.00000
32 1.2030 0.00000
33 1.3107 0.00000
34 1.4626 0.00000
35 1.5839 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2276 2.00000
2 -24.0230 2.00000
3 -23.6711 2.00000
4 -23.3283 2.00000
5 -14.0671 2.00000
6 -13.4708 2.00000
7 -12.6390 2.00000
8 -11.5978 2.00000
9 -10.5418 2.00000
10 -9.7923 2.00000
11 -9.4441 2.00000
12 -9.3254 2.00000
13 -8.9762 2.00000
14 -8.5915 2.00000
15 -8.4681 2.00000
16 -8.1999 2.00000
17 -7.8870 2.00000
18 -7.6642 2.00000
19 -7.1084 2.00000
20 -6.9195 2.00000
21 -6.7347 2.00000
22 -6.5394 2.00000
23 -6.3394 2.00037
24 -6.1809 2.01225
25 -5.9263 1.98360
26 0.0631 0.00000
27 0.1906 0.00000
28 0.5949 0.00000
29 0.6408 0.00000
30 0.9441 0.00000
31 1.1148 0.00000
32 1.1743 0.00000
33 1.3160 0.00000
34 1.5136 0.00000
35 1.5713 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
13.669 -16.748 -0.047 -0.022 0.005 0.059 0.028 -0.006
-16.748 20.550 0.059 0.028 -0.006 -0.075 -0.035 0.008
-0.047 0.059 -10.239 0.010 -0.036 12.646 -0.014 0.049
-0.022 0.028 0.010 -10.239 0.060 -0.014 12.646 -0.080
0.005 -0.006 -0.036 0.060 -10.335 0.049 -0.080 12.774
0.059 -0.075 12.646 -0.014 0.049 -15.538 0.019 -0.065
0.028 -0.035 -0.014 12.646 -0.080 0.019 -15.538 0.107
-0.006 0.008 0.049 -0.080 12.774 -0.065 0.107 -15.710
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.163 0.077 -0.017 0.066 0.031 -0.007
0.573 0.141 0.151 0.071 -0.015 0.030 0.014 -0.003
0.163 0.151 2.273 -0.020 0.070 0.283 -0.014 0.050
0.077 0.071 -0.020 2.288 -0.121 -0.014 0.286 -0.082
-0.017 -0.015 0.070 -0.121 2.463 0.050 -0.082 0.413
0.066 0.030 0.283 -0.014 0.050 0.040 -0.004 0.014
0.031 0.014 -0.014 0.286 -0.082 -0.004 0.041 -0.023
-0.007 -0.003 0.050 -0.082 0.413 0.014 -0.023 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 -3.44361 1005.55364 -121.52227 -58.08624 -28.44052 -580.31853
Hartree 735.04952 1417.61725 697.52524 -60.59059 -13.51387 -424.90198
E(xc) -204.25254 -203.48962 -204.52447 0.08396 -0.00768 -0.28274
Local -1310.22980 -2973.20662 -1173.04774 127.66752 40.45053 994.63047
n-local 17.12806 16.34081 15.87077 0.32057 -0.64989 -0.15413
augment 7.14749 6.32795 8.32855 -0.66585 0.16437 0.35965
Kinetic 748.47702 720.14998 767.22522 -8.37320 2.02591 10.32316
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5908049 -3.1735515 -2.6116530 0.3561773 0.0288526 -0.3440971
in kB -4.1509289 -5.0845922 -4.1843312 0.5706593 0.0462270 -0.5513046
external PRESSURE = -4.4732841 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
-----------------------------------------------------------------------------------------------
-.322E+02 0.187E+03 0.641E+02 0.342E+02 -.206E+03 -.732E+02 -.188E+01 0.190E+02 0.897E+01 0.299E-05 -.382E-03 0.219E-03
-.595E+02 -.444E+02 0.134E+03 0.543E+02 0.404E+02 -.148E+03 0.523E+01 0.410E+01 0.138E+02 0.420E-03 0.253E-03 0.185E-03
0.129E+02 0.462E+02 -.127E+03 0.142E+01 -.464E+02 0.135E+03 -.144E+02 0.411E+00 -.740E+01 -.345E-03 -.330E-03 0.149E-03
0.109E+03 -.152E+03 0.246E+02 -.141E+03 0.152E+03 -.444E+02 0.315E+02 -.260E+00 0.198E+02 -.316E-03 0.624E-03 0.230E-03
0.120E+03 0.132E+03 -.227E+01 -.122E+03 -.134E+03 0.182E+01 0.249E+01 0.202E+01 0.428E+00 -.364E-03 -.527E-03 0.509E-04
-.163E+03 0.633E+02 0.186E+02 0.167E+03 -.644E+02 -.180E+02 -.363E+01 0.106E+01 -.559E+00 0.560E-03 -.747E-03 0.359E-03
0.780E+02 -.248E+02 -.147E+03 -.797E+02 0.262E+02 0.151E+03 0.174E+01 -.150E+01 -.317E+01 -.266E-03 0.638E-03 0.111E-03
-.220E+02 -.144E+03 0.452E+02 0.211E+02 0.147E+03 -.453E+02 0.749E+00 -.355E+01 0.138E-01 -.109E-03 0.110E-02 0.586E-04
0.123E+02 0.427E+02 -.250E+02 -.125E+02 -.454E+02 0.268E+02 0.196E+00 0.265E+01 -.174E+01 -.467E-04 -.673E-04 0.205E-04
0.445E+02 0.123E+02 0.285E+02 -.469E+02 -.121E+02 -.305E+02 0.243E+01 -.228E+00 0.202E+01 -.338E-04 -.548E-04 0.500E-04
-.339E+02 0.270E+02 0.328E+02 0.355E+02 -.287E+02 -.351E+02 -.159E+01 0.165E+01 0.227E+01 0.528E-04 -.846E-04 -.484E-05
-.421E+02 0.172E+01 -.316E+02 0.439E+02 -.121E+01 0.341E+02 -.180E+01 -.466E+00 -.254E+01 0.679E-04 -.431E-04 0.519E-04
0.481E+02 0.299E+01 -.207E+02 -.512E+02 -.352E+01 0.212E+02 0.313E+01 0.458E+00 -.488E+00 -.288E-04 0.151E-04 0.279E-04
-.127E+02 -.116E+02 -.468E+02 0.143E+02 0.122E+02 0.494E+02 -.160E+01 -.561E+00 -.266E+01 -.691E-05 0.468E-04 0.525E-04
0.299E+02 -.233E+02 0.231E+02 -.329E+02 0.240E+02 -.237E+02 0.302E+01 -.673E+00 0.577E+00 0.247E-04 0.928E-04 0.942E-05
-.241E+02 -.265E+02 0.292E+02 0.260E+02 0.279E+02 -.314E+02 -.183E+01 -.137E+01 0.215E+01 -.204E-04 0.836E-04 -.221E-05
-.215E+02 -.291E+02 -.244E+02 0.223E+02 0.301E+02 0.272E+02 -.731E+00 -.103E+01 -.274E+01 -.225E-04 0.857E-04 0.531E-05
-.598E+02 -.758E+02 -.422E+01 0.665E+02 0.813E+02 0.398E+01 -.645E+01 -.547E+01 0.260E+00 -.237E-03 -.965E-04 0.350E-04
-----------------------------------------------------------------------------------------------
-.166E+02 -.163E+02 -.290E+02 0.284E-13 -.426E-13 -.444E-15 0.166E+02 0.163E+02 0.290E+02 -.668E-03 0.606E-03 0.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67393 2.40764 4.72491 0.127131 0.006302 -0.071019
5.51247 4.75233 3.68678 0.021878 0.118116 -0.052637
3.34157 3.79538 6.58027 -0.107290 0.170232 0.123839
2.70185 6.43940 6.19989 -0.210327 -0.096969 0.009474
3.28474 2.49109 5.58994 -0.063001 -0.058016 -0.023457
5.98164 3.31379 4.31083 0.014734 -0.044578 0.017053
2.65678 5.14943 7.22832 0.021722 -0.073127 -0.025922
5.30335 6.38561 3.74065 -0.113580 -0.105309 -0.025209
3.19131 1.25267 6.40623 -0.008202 -0.008925 0.038888
2.13834 2.60186 4.64784 -0.038642 0.019115 -0.006835
6.71431 2.55683 3.26791 0.008908 -0.005284 -0.052333
6.83193 3.54203 5.51298 -0.011846 0.037333 0.023539
1.20808 4.92026 7.45589 -0.010209 -0.070806 0.022117
3.41346 5.42442 8.48025 -0.006984 0.037788 0.009542
3.87645 6.71230 3.45812 0.040592 -0.013346 -0.039300
6.17618 7.03547 2.72397 0.055198 -0.000557 0.018817
5.64159 6.89880 5.10567 0.047752 0.035047 0.011625
3.45288 7.04588 6.19011 0.232168 0.052983 0.021817
-----------------------------------------------------------------------------------
total drift: -0.007937 0.001481 0.016936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4018102872 eV
energy without entropy= -90.4171014324 energy(sigma->0) = -90.40690734
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.216
2 1.231 2.980 0.005 4.216
3 1.235 2.976 0.005 4.216
4 1.244 2.952 0.010 4.206
5 0.672 0.962 0.310 1.944
6 0.671 0.959 0.309 1.939
7 0.673 0.960 0.300 1.933
8 0.686 0.977 0.204 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.105
User time (sec): 160.262
System time (sec): 0.844
Elapsed time (sec): 161.273
Maximum memory used (kb): 897380.
Average memory used (kb): N/A
Minor page faults: 172395
Major page faults: 0
Voluntary context switches: 3703