iterations/neb0_image04_iter266_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:55:09
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.262 0.492- 6 1.63 5 1.63
2 0.561 0.505 0.429- 6 1.63 8 1.64
3 0.282 0.349 0.671- 7 1.63 5 1.65
4 0.228 0.579 0.552- 18 0.97 7 1.65
5 0.327 0.230 0.567- 10 1.49 9 1.49 1 1.63 3 1.65
6 0.600 0.348 0.448- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.238 0.504 0.699- 14 1.49 13 1.50 3 1.63 4 1.65
8 0.584 0.665 0.402- 16 1.49 17 1.49 15 1.49 2 1.64
9 0.344 0.107 0.649- 5 1.49
10 0.220 0.214 0.465- 5 1.49
11 0.649 0.293 0.320- 6 1.48
12 0.701 0.336 0.556- 6 1.48
13 0.106 0.505 0.771- 7 1.50
14 0.343 0.566 0.786- 7 1.49
15 0.462 0.741 0.441- 8 1.49
16 0.612 0.688 0.257- 8 1.49
17 0.700 0.715 0.481- 8 1.49
18 0.186 0.666 0.547- 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)
0.467892900 0.262376890 0.491523870
0.561242980 0.505033540 0.428853810
0.281653860 0.349456170 0.670846740
0.228395930 0.578620680 0.551910320
0.326513450 0.230148330 0.566834360
0.599884440 0.348117140 0.448128570
0.237986300 0.504231610 0.699350300
0.584420810 0.664962580 0.401640110
0.344046500 0.106653190 0.648560980
0.219554590 0.214222030 0.464600730
0.648542220 0.292647580 0.319920060
0.701116670 0.336425090 0.555558220
0.106434430 0.504625480 0.770537010
0.342754740 0.565774950 0.785771970
0.461834570 0.740762910 0.441247890
0.611793050 0.687586920 0.257070330
0.700088290 0.714900240 0.481431120
0.185930220 0.665972440 0.547271900
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)
0.46789290 0.26237689 0.49152387
0.56124298 0.50503354 0.42885381
0.28165386 0.34945617 0.67084674
0.22839593 0.57862068 0.55191032
0.32651345 0.23014833 0.56683436
0.59988444 0.34811714 0.44812857
0.23798630 0.50423161 0.69935030
0.58442081 0.66496258 0.40164011
0.34404650 0.10665319 0.64856098
0.21955459 0.21422203 0.46460073
0.64854222 0.29264758 0.31992006
0.70111667 0.33642509 0.55555822
0.10643443 0.50462548 0.77053701
0.34275474 0.56577495 0.78577197
0.46183457 0.74076291 0.44124789
0.61179305 0.68758692 0.25707033
0.70008829 0.71490024 0.48143112
0.18593022 0.66597244 0.54727190
position of ions in cartesian coordinates (Angst):
4.67892900 2.62376890 4.91523870
5.61242980 5.05033540 4.28853810
2.81653860 3.49456170 6.70846740
2.28395930 5.78620680 5.51910320
3.26513450 2.30148330 5.66834360
5.99884440 3.48117140 4.48128570
2.37986300 5.04231610 6.99350300
5.84420810 6.64962580 4.01640110
3.44046500 1.06653190 6.48560980
2.19554590 2.14222030 4.64600730
6.48542220 2.92647580 3.19920060
7.01116670 3.36425090 5.55558220
1.06434430 5.04625480 7.70537010
3.42754740 5.65774950 7.85771970
4.61834570 7.40762910 4.41247890
6.11793050 6.87586920 2.57070330
7.00088290 7.14900240 4.81431120
1.85930220 6.65972440 5.47271900
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4071 (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) : 0.3669437E+03 (-0.1430627E+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 = 869.30914854
-Hartree energ DENC = -2662.25844353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01103390
eigenvalues EBANDS = -272.67078008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.94371022 eV
energy without entropy = 366.93267632 energy(sigma->0) = 366.94003226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3663544E+03 (-0.3552117E+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 = 869.30914854
-Hartree energ DENC = -2662.25844353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00312873
eigenvalues EBANDS = -639.01730364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.58928149 eV
energy without entropy = 0.58615276 energy(sigma->0) = 0.58823858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9662878E+02 (-0.9633402E+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 = 869.30914854
-Hartree energ DENC = -2662.25844353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02685982
eigenvalues EBANDS = -735.66981640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03950018 eV
energy without entropy = -96.06636001 energy(sigma->0) = -96.04845346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4326833E+01 (-0.4317088E+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 = 869.30914854
-Hartree energ DENC = -2662.25844353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02855231
eigenvalues EBANDS = -739.99834148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36633278 eV
energy without entropy = -100.39488508 energy(sigma->0) = -100.37585021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8520431E-01 (-0.8517514E-01)
number of electron 50.0000192 magnetization
augmentation part 2.6873866 magnetization
Broyden mixing:
rms(total) = 0.22426E+01 rms(broyden)= 0.22415E+01
rms(prec ) = 0.27558E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2662.25844353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02855001
eigenvalues EBANDS = -740.08354350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45153709 eV
energy without entropy = -100.48008710 energy(sigma->0) = -100.46105376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8751897E+01 (-0.3131675E+01)
number of electron 50.0000159 magnetization
augmentation part 2.1245980 magnetization
Broyden mixing:
rms(total) = 0.11759E+01 rms(broyden)= 0.11755E+01
rms(prec ) = 0.13136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2766.72670406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61981184
PAW double counting = 3127.82633692 -3066.26947525
entropy T*S EENTRO = 0.02620492
eigenvalues EBANDS = -632.12011400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69963990 eV
energy without entropy = -91.72584482 energy(sigma->0) = -91.70837487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8629924E+00 (-0.1828075E+00)
number of electron 50.0000155 magnetization
augmentation part 2.0387273 magnetization
Broyden mixing:
rms(total) = 0.48589E+00 rms(broyden)= 0.48579E+00
rms(prec ) = 0.59774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1242 1.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2793.69614508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75081459
PAW double counting = 4780.95251442 -4719.52450848
entropy T*S EENTRO = 0.02667845
eigenvalues EBANDS = -606.29030114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83664749 eV
energy without entropy = -90.86332594 energy(sigma->0) = -90.84554031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4086907E+00 (-0.5453205E-01)
number of electron 50.0000157 magnetization
augmentation part 2.0580450 magnetization
Broyden mixing:
rms(total) = 0.18201E+00 rms(broyden)= 0.18195E+00
rms(prec ) = 0.25071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
2.0915 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2809.39752070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01949161
PAW double counting = 5503.28986040 -5441.87331952
entropy T*S EENTRO = 0.02603072
eigenvalues EBANDS = -591.43679902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42795677 eV
energy without entropy = -90.45398748 energy(sigma->0) = -90.43663367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9128914E-01 (-0.1541799E-01)
number of electron 50.0000156 magnetization
augmentation part 2.0678389 magnetization
Broyden mixing:
rms(total) = 0.60891E-01 rms(broyden)= 0.60788E-01
rms(prec ) = 0.11388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.2584 1.1175 1.1175 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2823.25950362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91603689
PAW double counting = 5814.39037065 -5753.02194267
entropy T*S EENTRO = 0.02618263
eigenvalues EBANDS = -578.33211124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33666763 eV
energy without entropy = -90.36285026 energy(sigma->0) = -90.34539517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1664622E-01 (-0.4223504E-02)
number of electron 50.0000156 magnetization
augmentation part 2.0598531 magnetization
Broyden mixing:
rms(total) = 0.35968E-01 rms(broyden)= 0.35956E-01
rms(prec ) = 0.72724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
2.2043 1.6300 1.0368 1.0368 0.7545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2830.10300455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25642608
PAW double counting = 5875.04964832 -5813.70505882
entropy T*S EENTRO = 0.02468874
eigenvalues EBANDS = -571.78702091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32002141 eV
energy without entropy = -90.34471015 energy(sigma->0) = -90.32825099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1509390E-02 (-0.1528979E-02)
number of electron 50.0000156 magnetization
augmentation part 2.0534700 magnetization
Broyden mixing:
rms(total) = 0.24447E-01 rms(broyden)= 0.24426E-01
rms(prec ) = 0.50039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
2.3464 2.3464 1.0604 1.0604 0.8042 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2834.81971194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39261029
PAW double counting = 5848.79289276 -5787.43246414
entropy T*S EENTRO = 0.02441663
eigenvalues EBANDS = -567.22357413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32153080 eV
energy without entropy = -90.34594743 energy(sigma->0) = -90.32966968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2795486E-02 (-0.3141636E-03)
number of electron 50.0000156 magnetization
augmentation part 2.0561357 magnetization
Broyden mixing:
rms(total) = 0.12679E-01 rms(broyden)= 0.12649E-01
rms(prec ) = 0.30192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
2.5272 2.5272 1.1763 1.1763 1.0087 0.7616 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2837.56981973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44459257
PAW double counting = 5812.63907685 -5751.25286712
entropy T*S EENTRO = 0.02473422
eigenvalues EBANDS = -564.55434281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32432628 eV
energy without entropy = -90.34906050 energy(sigma->0) = -90.33257102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3479836E-02 (-0.2833207E-03)
number of electron 50.0000156 magnetization
augmentation part 2.0583352 magnetization
Broyden mixing:
rms(total) = 0.12132E-01 rms(broyden)= 0.12116E-01
rms(prec ) = 0.22095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
2.8983 2.4284 1.3411 1.1141 1.1141 0.9676 0.7340 0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2839.26215849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46939207
PAW double counting = 5798.18101471 -5736.78099810
entropy T*S EENTRO = 0.02446742
eigenvalues EBANDS = -562.90382346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32780612 eV
energy without entropy = -90.35227354 energy(sigma->0) = -90.33596193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2827139E-02 (-0.1623027E-03)
number of electron 50.0000156 magnetization
augmentation part 2.0561759 magnetization
Broyden mixing:
rms(total) = 0.60076E-02 rms(broyden)= 0.59893E-02
rms(prec ) = 0.12974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
4.1896 2.5451 2.0906 1.1062 1.1062 0.9644 0.9644 0.7182 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2840.80327723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50742259
PAW double counting = 5803.49660406 -5742.09981510
entropy T*S EENTRO = 0.02460946
eigenvalues EBANDS = -561.40047677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33063326 eV
energy without entropy = -90.35524272 energy(sigma->0) = -90.33883641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3036356E-02 (-0.7302483E-04)
number of electron 50.0000156 magnetization
augmentation part 2.0556834 magnetization
Broyden mixing:
rms(total) = 0.41621E-02 rms(broyden)= 0.41583E-02
rms(prec ) = 0.73390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
4.7395 2.4503 2.4503 1.1529 1.1529 1.0247 1.0247 0.9749 0.7190 0.7190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2841.64732911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50792760
PAW double counting = 5800.25715243 -5738.85761013
entropy T*S EENTRO = 0.02450586
eigenvalues EBANDS = -560.56261600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33366962 eV
energy without entropy = -90.35817548 energy(sigma->0) = -90.34183824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2185622E-02 (-0.3317357E-04)
number of electron 50.0000156 magnetization
augmentation part 2.0562992 magnetization
Broyden mixing:
rms(total) = 0.24739E-02 rms(broyden)= 0.24712E-02
rms(prec ) = 0.46449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7732
5.9824 2.7915 2.3715 1.8742 1.0798 1.0798 0.9993 0.9993 0.8957 0.7155
0.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2841.85892279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50544573
PAW double counting = 5801.62006064 -5740.22082070
entropy T*S EENTRO = 0.02457301
eigenvalues EBANDS = -560.35049086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33585524 eV
energy without entropy = -90.36042824 energy(sigma->0) = -90.34404624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.1278950E-02 (-0.2631555E-04)
number of electron 50.0000156 magnetization
augmentation part 2.0567812 magnetization
Broyden mixing:
rms(total) = 0.28276E-02 rms(broyden)= 0.28245E-02
rms(prec ) = 0.38520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7390
6.0900 2.9612 2.3516 2.0418 1.1190 1.1190 0.9550 0.9550 0.9457 0.8975
0.7164 0.7164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2841.78160972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49420835
PAW double counting = 5798.76142341 -5737.36141250
entropy T*S EENTRO = 0.02450953
eigenvalues EBANDS = -560.41855299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33713419 eV
energy without entropy = -90.36164371 energy(sigma->0) = -90.34530403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4414668E-03 (-0.7244378E-05)
number of electron 50.0000156 magnetization
augmentation part 2.0567997 magnetization
Broyden mixing:
rms(total) = 0.12540E-02 rms(broyden)= 0.12535E-02
rms(prec ) = 0.18062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
6.5396 3.2912 2.4598 2.0983 1.4755 1.0932 1.0932 1.1203 1.1203 0.7145
0.7145 0.8709 0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2841.78534947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49333618
PAW double counting = 5799.80661243 -5738.40616202
entropy T*S EENTRO = 0.02450575
eigenvalues EBANDS = -560.41481826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33757565 eV
energy without entropy = -90.36208141 energy(sigma->0) = -90.34574424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3088675E-03 (-0.1097574E-04)
number of electron 50.0000156 magnetization
augmentation part 2.0562751 magnetization
Broyden mixing:
rms(total) = 0.13688E-02 rms(broyden)= 0.13674E-02
rms(prec ) = 0.17697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
6.9255 3.8095 2.5496 2.3357 1.6637 0.9853 0.9853 1.0588 1.0588 0.9388
0.9388 0.7159 0.7159 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2841.82515905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49581329
PAW double counting = 5801.33966365 -5739.93974344
entropy T*S EENTRO = 0.02450447
eigenvalues EBANDS = -560.37726318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33788452 eV
energy without entropy = -90.36238899 energy(sigma->0) = -90.34605268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8595500E-04 (-0.6713552E-06)
number of electron 50.0000156 magnetization
augmentation part 2.0563096 magnetization
Broyden mixing:
rms(total) = 0.98579E-03 rms(broyden)= 0.98577E-03
rms(prec ) = 0.12513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8746
7.3474 4.1526 2.4767 2.4767 1.8697 1.1704 1.1704 1.1293 1.1293 1.0293
1.0293 0.7149 0.7149 0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2841.80810662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49501675
PAW double counting = 5801.18504575 -5739.78493747
entropy T*S EENTRO = 0.02450745
eigenvalues EBANDS = -560.39379606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33797048 eV
energy without entropy = -90.36247793 energy(sigma->0) = -90.34613963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.6454748E-04 (-0.3958551E-05)
number of electron 50.0000156 magnetization
augmentation part 2.0564301 magnetization
Broyden mixing:
rms(total) = 0.55500E-03 rms(broyden)= 0.55350E-03
rms(prec ) = 0.71746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
7.5314 4.3711 2.6629 2.6629 1.9035 1.1258 1.1258 1.3575 1.1146 1.1146
0.9266 0.8907 0.8907 0.7146 0.7146 0.7589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2841.79570947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49445250
PAW double counting = 5800.54720853 -5739.14709392
entropy T*S EENTRO = 0.02451108
eigenvalues EBANDS = -560.40570348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33803502 eV
energy without entropy = -90.36254611 energy(sigma->0) = -90.34620539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1735689E-04 (-0.3116462E-06)
number of electron 50.0000156 magnetization
augmentation part 2.0564022 magnetization
Broyden mixing:
rms(total) = 0.36212E-03 rms(broyden)= 0.36207E-03
rms(prec ) = 0.46502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
7.6892 4.5882 2.6059 2.6059 1.9637 1.1104 1.1104 1.4378 1.0641 1.0641
1.0331 1.0331 0.7152 0.7152 0.8478 0.8478 0.8016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2841.79928136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49472479
PAW double counting = 5800.29501827 -5738.89503984
entropy T*S EENTRO = 0.02450791
eigenvalues EBANDS = -560.40228189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33805238 eV
energy without entropy = -90.36256029 energy(sigma->0) = -90.34622168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4008943E-05 (-0.3478671E-06)
number of electron 50.0000156 magnetization
augmentation part 2.0564022 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.30914854
-Hartree energ DENC = -2841.80315899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49493574
PAW double counting = 5800.32566496 -5738.92573448
entropy T*S EENTRO = 0.02450978
eigenvalues EBANDS = -560.39857313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33805639 eV
energy without entropy = -90.36256617 energy(sigma->0) = -90.34622632
--------------------------------------------------------------------------------------------------------
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 -79.6668 2 -79.6364 3 -79.5793 4 -79.6042 5 -93.0766
6 -93.0278 7 -92.9321 8 -92.6668 9 -39.5815 10 -39.5867
11 -39.5963 12 -39.5834 13 -39.4822 14 -39.4499 15 -39.5770
16 -39.6095 17 -39.6195 18 -43.9660
E-fermi : -5.6837 XC(G=0): -2.6744 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1909 2.00000
2 -23.9806 2.00000
3 -23.6067 2.00000
4 -23.3027 2.00000
5 -14.1566 2.00000
6 -13.4318 2.00000
7 -12.5092 2.00000
8 -11.5012 2.00000
9 -10.4377 2.00000
10 -9.8543 2.00000
11 -9.4288 2.00000
12 -9.2939 2.00000
13 -8.8055 2.00000
14 -8.5699 2.00000
15 -8.4848 2.00000
16 -8.0503 2.00000
17 -7.8541 2.00000
18 -7.3927 2.00000
19 -7.2106 2.00000
20 -7.0964 2.00000
21 -6.7222 2.00000
22 -6.3926 2.00001
23 -6.2030 2.00149
24 -5.8765 2.04195
25 -5.8342 1.95357
26 -0.1049 0.00000
27 0.1568 0.00000
28 0.4779 0.00000
29 0.6516 0.00000
30 0.9788 0.00000
31 1.1969 0.00000
32 1.3790 0.00000
33 1.5041 0.00000
34 1.6120 0.00000
35 1.7204 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1914 2.00000
2 -23.9810 2.00000
3 -23.6073 2.00000
4 -23.3031 2.00000
5 -14.1568 2.00000
6 -13.4323 2.00000
7 -12.5094 2.00000
8 -11.5021 2.00000
9 -10.4361 2.00000
10 -9.8553 2.00000
11 -9.4284 2.00000
12 -9.2975 2.00000
13 -8.8056 2.00000
14 -8.5673 2.00000
15 -8.4858 2.00000
16 -8.0517 2.00000
17 -7.8551 2.00000
18 -7.3927 2.00000
19 -7.2105 2.00000
20 -7.0976 2.00000
21 -6.7246 2.00000
22 -6.3947 2.00001
23 -6.2035 2.00147
24 -5.8737 2.03826
25 -5.8399 1.96998
26 0.0970 0.00000
27 0.2052 0.00000
28 0.4486 0.00000
29 0.5807 0.00000
30 0.9434 0.00000
31 1.0231 0.00000
32 1.3887 0.00000
33 1.4423 0.00000
34 1.6004 0.00000
35 1.6277 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1915 2.00000
2 -23.9810 2.00000
3 -23.6071 2.00000
4 -23.3034 2.00000
5 -14.1564 2.00000
6 -13.4323 2.00000
7 -12.5108 2.00000
8 -11.5016 2.00000
9 -10.4330 2.00000
10 -9.8568 2.00000
11 -9.4351 2.00000
12 -9.2939 2.00000
13 -8.8045 2.00000
14 -8.5643 2.00000
15 -8.4865 2.00000
16 -8.0523 2.00000
17 -7.8582 2.00000
18 -7.3913 2.00000
19 -7.2143 2.00000
20 -7.0952 2.00000
21 -6.7230 2.00000
22 -6.3925 2.00001
23 -6.2060 2.00139
24 -5.8766 2.04209
25 -5.8318 1.94646
26 -0.0338 0.00000
27 0.2396 0.00000
28 0.5088 0.00000
29 0.6862 0.00000
30 0.8252 0.00000
31 1.0295 0.00000
32 1.1882 0.00000
33 1.5418 0.00000
34 1.6647 0.00000
35 1.7636 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1915 2.00000
2 -23.9811 2.00000
3 -23.6071 2.00000
4 -23.3032 2.00000
5 -14.1568 2.00000
6 -13.4321 2.00000
7 -12.5095 2.00000
8 -11.5018 2.00000
9 -10.4377 2.00000
10 -9.8548 2.00000
11 -9.4292 2.00000
12 -9.2945 2.00000
13 -8.8058 2.00000
14 -8.5702 2.00000
15 -8.4854 2.00000
16 -8.0513 2.00000
17 -7.8547 2.00000
18 -7.3933 2.00000
19 -7.2108 2.00000
20 -7.0974 2.00000
21 -6.7227 2.00000
22 -6.3931 2.00001
23 -6.2042 2.00145
24 -5.8763 2.04168
25 -5.8359 1.95868
26 -0.0570 0.00000
27 0.1824 0.00000
28 0.5723 0.00000
29 0.6825 0.00000
30 0.7273 0.00000
31 1.1999 0.00000
32 1.3591 0.00000
33 1.4652 0.00000
34 1.6381 0.00000
35 1.6814 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1915 2.00000
2 -23.9809 2.00000
3 -23.6072 2.00000
4 -23.3033 2.00000
5 -14.1563 2.00000
6 -13.4324 2.00000
7 -12.5105 2.00000
8 -11.5022 2.00000
9 -10.4311 2.00000
10 -9.8573 2.00000
11 -9.4343 2.00000
12 -9.2972 2.00000
13 -8.8041 2.00000
14 -8.5612 2.00000
15 -8.4869 2.00000
16 -8.0534 2.00000
17 -7.8586 2.00000
18 -7.3904 2.00000
19 -7.2137 2.00000
20 -7.0957 2.00000
21 -6.7244 2.00000
22 -6.3940 2.00001
23 -6.2058 2.00140
24 -5.8730 2.03731
25 -5.8367 1.96091
26 0.1553 0.00000
27 0.2868 0.00000
28 0.5222 0.00000
29 0.5933 0.00000
30 0.8431 0.00000
31 0.9978 0.00000
32 1.2363 0.00000
33 1.3545 0.00000
34 1.4710 0.00000
35 1.6766 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1913 2.00000
2 -23.9810 2.00000
3 -23.6072 2.00000
4 -23.3033 2.00000
5 -14.1564 2.00000
6 -13.4322 2.00000
7 -12.5108 2.00000
8 -11.5017 2.00000
9 -10.4327 2.00000
10 -9.8571 2.00000
11 -9.4349 2.00000
12 -9.2941 2.00000
13 -8.8043 2.00000
14 -8.5640 2.00000
15 -8.4866 2.00000
16 -8.0526 2.00000
17 -7.8582 2.00000
18 -7.3911 2.00000
19 -7.2138 2.00000
20 -7.0955 2.00000
21 -6.7228 2.00000
22 -6.3923 2.00001
23 -6.2067 2.00137
24 -5.8756 2.04074
25 -5.8327 1.94910
26 -0.0163 0.00000
27 0.3037 0.00000
28 0.5147 0.00000
29 0.6896 0.00000
30 0.8612 0.00000
31 0.9533 0.00000
32 1.3118 0.00000
33 1.4188 0.00000
34 1.5540 0.00000
35 1.6371 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1914 2.00000
2 -23.9811 2.00000
3 -23.6073 2.00000
4 -23.3031 2.00000
5 -14.1568 2.00000
6 -13.4323 2.00000
7 -12.5094 2.00000
8 -11.5022 2.00000
9 -10.4358 2.00000
10 -9.8555 2.00000
11 -9.4284 2.00000
12 -9.2977 2.00000
13 -8.8053 2.00000
14 -8.5672 2.00000
15 -8.4859 2.00000
16 -8.0522 2.00000
17 -7.8549 2.00000
18 -7.3924 2.00000
19 -7.2099 2.00000
20 -7.0977 2.00000
21 -6.7244 2.00000
22 -6.3945 2.00001
23 -6.2040 2.00146
24 -5.8724 2.03645
25 -5.8412 1.97356
26 0.0917 0.00000
27 0.2343 0.00000
28 0.5649 0.00000
29 0.6717 0.00000
30 0.9028 0.00000
31 0.9972 0.00000
32 1.2319 0.00000
33 1.3284 0.00000
34 1.5654 0.00000
35 1.6433 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1910 2.00000
2 -23.9806 2.00000
3 -23.6069 2.00000
4 -23.3028 2.00000
5 -14.1562 2.00000
6 -13.4322 2.00000
7 -12.5103 2.00000
8 -11.5017 2.00000
9 -10.4307 2.00000
10 -9.8573 2.00000
11 -9.4340 2.00000
12 -9.2970 2.00000
13 -8.8034 2.00000
14 -8.5607 2.00000
15 -8.4867 2.00000
16 -8.0533 2.00000
17 -7.8581 2.00000
18 -7.3896 2.00000
19 -7.2125 2.00000
20 -7.0953 2.00000
21 -6.7236 2.00000
22 -6.3932 2.00001
23 -6.2060 2.00139
24 -5.8712 2.03476
25 -5.8374 1.96305
26 0.1394 0.00000
27 0.3363 0.00000
28 0.5856 0.00000
29 0.6066 0.00000
30 0.9135 0.00000
31 1.0573 0.00000
32 1.1103 0.00000
33 1.3246 0.00000
34 1.5182 0.00000
35 1.6253 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.026 -0.016 0.004 0.033 0.020 -0.006
-16.761 20.566 0.033 0.020 -0.006 -0.042 -0.025 0.007
-0.026 0.033 -10.244 0.020 -0.054 12.653 -0.027 0.073
-0.016 0.020 0.020 -10.237 0.058 -0.027 12.643 -0.077
0.004 -0.006 -0.054 0.058 -10.343 0.073 -0.077 12.784
0.033 -0.042 12.653 -0.027 0.073 -15.547 0.036 -0.098
0.020 -0.025 -0.027 12.643 -0.077 0.036 -15.533 0.104
-0.006 0.007 0.073 -0.077 12.784 -0.098 0.104 -15.723
total augmentation occupancy for first ion, spin component: 1
3.034 0.586 0.093 0.055 -0.015 0.037 0.022 -0.006
0.586 0.141 0.085 0.051 -0.015 0.016 0.010 -0.003
0.093 0.085 2.284 -0.045 0.113 0.287 -0.028 0.075
0.055 0.051 -0.045 2.288 -0.114 -0.028 0.280 -0.078
-0.015 -0.015 0.113 -0.114 2.488 0.075 -0.078 0.421
0.037 0.016 0.287 -0.028 0.075 0.041 -0.008 0.021
0.022 0.010 -0.028 0.280 -0.078 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.078 0.421 0.021 -0.022 0.080
------------------------ 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 325.71981 960.99097 -417.40362 -61.17128 -145.26450 -519.65763
Hartree 1065.02322 1356.64214 420.13076 -31.68465 -96.89405 -374.86135
E(xc) -204.46615 -203.44544 -204.60233 -0.13932 -0.11590 -0.30659
Local -1980.30110 -2858.22069 -597.94109 82.89288 236.85374 883.31044
n-local 15.84960 15.80639 16.44782 -0.36370 -0.15394 0.45735
augment 8.02988 5.97896 8.17029 0.66858 0.22571 0.35710
Kinetic 759.76721 712.26054 764.86672 9.92333 5.16350 10.78767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8444710 -2.4540784 -2.7984021 0.1258428 -0.1854361 0.0869805
in kB -4.5573469 -3.9318687 -4.4835364 0.2016224 -0.2971015 0.1393582
external PRESSURE = -4.3242507 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
-----------------------------------------------------------------------------------------------
-.456E+02 0.153E+03 0.577E+02 0.474E+02 -.164E+03 -.642E+02 -.192E+01 0.107E+02 0.645E+01 0.119E-03 -.619E-03 -.461E-07
-.473E+02 -.668E+02 0.583E+02 0.346E+02 0.663E+02 -.568E+02 0.127E+02 0.505E+00 -.147E+01 -.111E-03 -.362E-03 0.137E-03
0.647E+02 0.827E+02 -.155E+03 -.647E+02 -.907E+02 0.170E+03 0.133E+00 0.783E+01 -.147E+02 0.148E-03 -.435E-03 -.135E-03
0.785E+02 -.107E+03 0.981E+02 -.629E+02 0.856E+02 -.125E+03 -.158E+02 0.218E+02 0.268E+02 0.484E-03 -.495E-03 0.378E-03
0.803E+02 0.154E+03 0.706E+01 -.825E+02 -.157E+03 -.751E+01 0.214E+01 0.303E+01 0.679E+00 0.377E-03 -.154E-03 -.827E-04
-.153E+03 0.706E+02 0.403E+02 0.157E+03 -.718E+02 -.407E+02 -.385E+01 0.113E+01 0.467E+00 -.281E-03 -.973E-04 0.214E-04
0.591E+02 -.758E+02 -.153E+03 -.597E+02 0.776E+02 0.156E+03 0.611E+00 -.189E+01 -.230E+01 0.196E-04 -.641E-04 -.713E-04
-.457E+02 -.142E+03 0.456E+02 0.465E+02 0.146E+03 -.463E+02 -.822E+00 -.338E+01 0.775E+00 -.108E-03 -.107E-03 0.423E-04
0.176E+01 0.446E+02 -.251E+02 -.138E+01 -.471E+02 0.268E+02 -.374E+00 0.260E+01 -.174E+01 0.369E-04 -.451E-04 -.103E-04
0.381E+02 0.217E+02 0.319E+02 -.404E+02 -.220E+02 -.341E+02 0.228E+01 0.316E+00 0.217E+01 0.544E-04 -.326E-04 0.137E-04
-.264E+02 0.226E+02 0.420E+02 0.275E+02 -.238E+02 -.449E+02 -.105E+01 0.121E+01 0.280E+01 0.408E-05 -.135E-03 0.690E-05
-.418E+02 0.111E+02 -.278E+02 0.441E+02 -.114E+02 0.302E+02 -.218E+01 0.254E+00 -.233E+01 -.315E-05 -.638E-04 -.105E-04
0.400E+02 -.629E+01 -.325E+02 -.427E+02 0.630E+01 0.340E+02 0.273E+01 0.202E-01 -.149E+01 -.252E-04 -.310E-04 0.168E-04
-.209E+02 -.250E+02 -.407E+02 0.231E+02 0.263E+02 0.425E+02 -.221E+01 -.127E+01 -.183E+01 0.111E-04 0.493E-04 0.749E-06
0.168E+02 -.338E+02 0.807E+00 -.193E+02 0.353E+02 -.168E-02 0.255E+01 -.155E+01 -.825E+00 0.780E-05 0.136E-03 0.156E-04
-.117E+02 -.179E+02 0.404E+02 0.123E+02 0.184E+02 -.435E+02 -.567E+00 -.476E+00 0.303E+01 0.136E-04 0.117E-03 -.333E-04
-.319E+02 -.247E+02 -.145E+02 0.343E+02 0.257E+02 0.161E+02 -.239E+01 -.105E+01 -.165E+01 -.515E-04 0.599E-04 -.289E-04
0.495E+02 -.929E+02 0.115E+02 -.530E+02 0.100E+03 -.121E+02 0.355E+01 -.738E+01 0.654E+00 0.841E-04 -.321E-04 0.588E-04
-----------------------------------------------------------------------------------------------
0.449E+01 -.324E+02 -.155E+02 -.213E-13 -.426E-13 0.103E-12 -.449E+01 0.324E+02 0.155E+02 0.781E-03 -.231E-02 0.319E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67893 2.62377 4.91524 -0.093605 -0.067867 0.008680
5.61243 5.05034 4.28854 -0.069060 0.065170 0.016727
2.81654 3.49456 6.70847 0.120683 -0.224896 -0.126668
2.28396 5.78621 5.51910 -0.115558 0.180339 0.001785
3.26513 2.30148 5.66834 -0.141017 0.114715 0.224474
5.99884 3.48117 4.48129 -0.032018 -0.047089 0.019756
2.37986 5.04232 6.99350 -0.035402 -0.047651 0.164240
5.84421 6.64963 4.01640 -0.100367 0.175793 0.013346
3.44046 1.06653 6.48561 0.004676 0.041869 -0.064065
2.19555 2.14222 4.64601 0.033715 -0.034889 -0.050146
6.48542 2.92648 3.19920 0.061652 -0.052584 -0.129938
7.01117 3.36425 5.55558 0.136498 -0.019639 0.108265
1.06434 5.04625 7.70537 0.034368 0.034955 -0.071583
3.42755 5.65775 7.85772 0.006928 0.045815 -0.026321
4.61835 7.40763 4.41248 0.060855 -0.067666 -0.019099
6.11793 6.87587 2.57070 0.019032 0.012802 -0.072685
7.00088 7.14900 4.81431 0.050951 -0.006034 0.031830
1.85930 6.65972 5.47272 0.057670 -0.103142 -0.028599
-----------------------------------------------------------------------------------
total drift: -0.003994 -0.007733 -0.008743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3380563901 eV
energy without entropy= -90.3625661712 energy(sigma->0) = -90.34622632
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.988 0.004 4.224
2 1.230 2.989 0.004 4.224
3 1.233 2.981 0.005 4.219
4 1.245 2.945 0.010 4.201
5 0.669 0.953 0.310 1.932
6 0.670 0.967 0.321 1.957
7 0.673 0.963 0.305 1.940
8 0.686 0.981 0.208 1.874
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.78 1.17 26.10
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): 157.296
User time (sec): 156.480
System time (sec): 0.816
Elapsed time (sec): 157.467
Maximum memory used (kb): 889924.
Average memory used (kb): N/A
Minor page faults: 165285
Major page faults: 0
Voluntary context switches: 2864