./iterations/neb0_image04_iter281_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 09:37:15
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 0.469 0.262 0.492- 6 1.64 5 1.64
2 0.564 0.506 0.434- 6 1.63 8 1.64
3 0.279 0.351 0.667- 5 1.63 7 1.64
4 0.213 0.576 0.551- 18 0.97 7 1.65
5 0.326 0.231 0.567- 10 1.48 9 1.49 3 1.63 1 1.64
6 0.601 0.348 0.450- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.234 0.505 0.699- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.589 0.665 0.404- 15 1.48 16 1.50 17 1.50 2 1.64
9 0.344 0.109 0.650- 5 1.49
10 0.223 0.213 0.462- 5 1.48
11 0.650 0.297 0.319- 6 1.49
12 0.703 0.331 0.557- 6 1.49
13 0.107 0.502 0.778- 7 1.49
14 0.342 0.573 0.775- 7 1.49
15 0.470 0.742 0.449- 8 1.48
16 0.608 0.685 0.257- 8 1.50
17 0.709 0.713 0.478- 8 1.50
18 0.177 0.666 0.543- 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)
0.468518340 0.261688370 0.491885520
0.564494380 0.506130060 0.434036510
0.279332030 0.350854990 0.666848540
0.213371490 0.576389060 0.551307990
0.326252160 0.230588120 0.566555410
0.600919510 0.347855350 0.449641860
0.233741470 0.504679410 0.698955200
0.588731360 0.665416590 0.403579530
0.344417910 0.109059300 0.650186640
0.223292360 0.212504700 0.461536530
0.649781540 0.296614780 0.318876220
0.702915990 0.331164630 0.556808650
0.107438850 0.501500340 0.778279710
0.342128900 0.572814590 0.775419180
0.469953270 0.741883810 0.448895000
0.608410960 0.684598420 0.256523980
0.709458590 0.713132050 0.478237870
0.176926820 0.665643180 0.543484000
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)
0.46851834 0.26168837 0.49188552
0.56449438 0.50613006 0.43403651
0.27933203 0.35085499 0.66684854
0.21337149 0.57638906 0.55130799
0.32625216 0.23058812 0.56655541
0.60091951 0.34785535 0.44964186
0.23374147 0.50467941 0.69895520
0.58873136 0.66541659 0.40357953
0.34441791 0.10905930 0.65018664
0.22329236 0.21250470 0.46153653
0.64978154 0.29661478 0.31887622
0.70291599 0.33116463 0.55680865
0.10743885 0.50150034 0.77827971
0.34212890 0.57281459 0.77541918
0.46995327 0.74188381 0.44889500
0.60841096 0.68459842 0.25652398
0.70945859 0.71313205 0.47823787
0.17692682 0.66564318 0.54348400
position of ions in cartesian coordinates (Angst):
4.68518340 2.61688370 4.91885520
5.64494380 5.06130060 4.34036510
2.79332030 3.50854990 6.66848540
2.13371490 5.76389060 5.51307990
3.26252160 2.30588120 5.66555410
6.00919510 3.47855350 4.49641860
2.33741470 5.04679410 6.98955200
5.88731360 6.65416590 4.03579530
3.44417910 1.09059300 6.50186640
2.23292360 2.12504700 4.61536530
6.49781540 2.96614780 3.18876220
7.02915990 3.31164630 5.56808650
1.07438850 5.01500340 7.78279710
3.42128900 5.72814590 7.75419180
4.69953270 7.41883810 4.48895000
6.08410960 6.84598420 2.56523980
7.09458590 7.13132050 4.78237870
1.76926820 6.65643180 5.43484000
--------------------------------------------------------------------------------------------------------
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 4065 (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) : 0.3663559E+03 (-0.1430976E+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 = 855.74667835
-Hartree energ DENC = -2648.73111619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80675573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00722376
eigenvalues EBANDS = -273.19848721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.35587243 eV
energy without entropy = 366.34864867 energy(sigma->0) = 366.35346451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3653542E+03 (-0.3537178E+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 = 855.74667835
-Hartree energ DENC = -2648.73111619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80675573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00272571
eigenvalues EBANDS = -638.54819584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.00166575 eV
energy without entropy = 0.99894004 energy(sigma->0) = 1.00075718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9702766E+02 (-0.9673074E+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 = 855.74667835
-Hartree energ DENC = -2648.73111619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80675573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02466116
eigenvalues EBANDS = -735.59778881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02599177 eV
energy without entropy = -96.05065293 energy(sigma->0) = -96.03421216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4375010E+01 (-0.4366346E+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 = 855.74667835
-Hartree energ DENC = -2648.73111619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80675573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02842968
eigenvalues EBANDS = -739.97656763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40100207 eV
energy without entropy = -100.42943175 energy(sigma->0) = -100.41047863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8603442E-01 (-0.8600660E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6924547 magnetization
Broyden mixing:
rms(total) = 0.22435E+01 rms(broyden)= 0.22424E+01
rms(prec ) = 0.27578E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2648.73111619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80675573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02835232
eigenvalues EBANDS = -740.06252469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.48703649 eV
energy without entropy = -100.51538881 energy(sigma->0) = -100.49648726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8786171E+01 (-0.3152485E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1296721 magnetization
Broyden mixing:
rms(total) = 0.11761E+01 rms(broyden)= 0.11757E+01
rms(prec ) = 0.13140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2753.55736161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61441740
PAW double counting = 3126.42058155 -3064.87097285
entropy T*S EENTRO = 0.02611977
eigenvalues EBANDS = -631.71547886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70086506 eV
energy without entropy = -91.72698483 energy(sigma->0) = -91.70957165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8582914E+00 (-0.1835088E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0428811 magnetization
Broyden mixing:
rms(total) = 0.48612E+00 rms(broyden)= 0.48602E+00
rms(prec ) = 0.59737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
1.1218 1.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2780.53064940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74249631
PAW double counting = 4775.21917169 -4713.80233250
entropy T*S EENTRO = 0.02563488
eigenvalues EBANDS = -605.87872415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84257362 eV
energy without entropy = -90.86820850 energy(sigma->0) = -90.85111858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4121126E+00 (-0.5388969E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0617182 magnetization
Broyden mixing:
rms(total) = 0.18050E+00 rms(broyden)= 0.18046E+00
rms(prec ) = 0.24764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
2.1156 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2796.25981406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01219329
PAW double counting = 5495.01634296 -5433.61090856
entropy T*S EENTRO = 0.02482701
eigenvalues EBANDS = -590.99493118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43046100 eV
energy without entropy = -90.45528801 energy(sigma->0) = -90.43873667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9062274E-01 (-0.1624461E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0714699 magnetization
Broyden mixing:
rms(total) = 0.58568E-01 rms(broyden)= 0.58474E-01
rms(prec ) = 0.11056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
2.2579 1.1259 1.1259 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2810.67927643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94629806
PAW double counting = 5814.95844199 -5753.60216853
entropy T*S EENTRO = 0.02633896
eigenvalues EBANDS = -577.37130185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33983825 eV
energy without entropy = -90.36617722 energy(sigma->0) = -90.34861791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1497841E-01 (-0.3522528E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0634735 magnetization
Broyden mixing:
rms(total) = 0.35144E-01 rms(broyden)= 0.35133E-01
rms(prec ) = 0.71652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
2.1693 1.8061 1.0540 1.0540 0.7588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2817.09755126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25625382
PAW double counting = 5862.73581135 -5801.40110441
entropy T*S EENTRO = 0.02473448
eigenvalues EBANDS = -571.22483336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32485984 eV
energy without entropy = -90.34959432 energy(sigma->0) = -90.33310467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1789461E-02 (-0.1506930E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0573882 magnetization
Broyden mixing:
rms(total) = 0.24275E-01 rms(broyden)= 0.24247E-01
rms(prec ) = 0.49169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
2.3603 2.3603 1.0622 1.0622 0.8220 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2822.16977315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40270352
PAW double counting = 5834.33448988 -5772.98330352
entropy T*S EENTRO = 0.02429868
eigenvalues EBANDS = -566.31689426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32664930 eV
energy without entropy = -90.35094798 energy(sigma->0) = -90.33474886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2855108E-02 (-0.3227951E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0599107 magnetization
Broyden mixing:
rms(total) = 0.15284E-01 rms(broyden)= 0.15238E-01
rms(prec ) = 0.32212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
2.4962 2.4962 1.1926 1.1926 0.9835 0.7284 0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2824.58359768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44470784
PAW double counting = 5800.01628229 -5738.64296598
entropy T*S EENTRO = 0.02510103
eigenvalues EBANDS = -563.97086146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32950441 eV
energy without entropy = -90.35460544 energy(sigma->0) = -90.33787142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3062279E-02 (-0.3030340E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0623976 magnetization
Broyden mixing:
rms(total) = 0.12065E-01 rms(broyden)= 0.12048E-01
rms(prec ) = 0.22176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.8329 2.4208 1.3181 1.1356 1.1356 0.9651 0.7203 0.7203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2825.92938819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45935234
PAW double counting = 5786.12900454 -5724.74242145
entropy T*S EENTRO = 0.02446849
eigenvalues EBANDS = -562.65541198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33256669 eV
energy without entropy = -90.35703518 energy(sigma->0) = -90.34072285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 743
total energy-change (2. order) :-0.2913559E-02 (-0.2143653E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0603858 magnetization
Broyden mixing:
rms(total) = 0.55602E-02 rms(broyden)= 0.55503E-02
rms(prec ) = 0.12434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
4.0254 2.4738 2.0499 1.1294 1.1294 0.9338 0.9338 0.6984 0.6984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2827.60503670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50222313
PAW double counting = 5792.14386953 -5730.75975592
entropy T*S EENTRO = 0.02467411
eigenvalues EBANDS = -561.02328395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33548025 eV
energy without entropy = -90.36015436 energy(sigma->0) = -90.34370495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2783813E-02 (-0.7404768E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0596287 magnetization
Broyden mixing:
rms(total) = 0.50174E-02 rms(broyden)= 0.50142E-02
rms(prec ) = 0.85552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
4.5001 2.4250 2.4250 1.1636 1.1636 1.0258 1.0258 0.9587 0.7086 0.7086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2828.45867609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50491828
PAW double counting = 5790.05369746 -5728.66654276
entropy T*S EENTRO = 0.02453853
eigenvalues EBANDS = -560.17802902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33826406 eV
energy without entropy = -90.36280259 energy(sigma->0) = -90.34644357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.2368072E-02 (-0.5691850E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0602076 magnetization
Broyden mixing:
rms(total) = 0.31304E-02 rms(broyden)= 0.31252E-02
rms(prec ) = 0.52879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
5.7205 2.7495 2.1770 1.8609 1.0782 1.0782 0.9573 0.9573 0.9310 0.7050
0.7050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2828.70788578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50093959
PAW double counting = 5790.21666449 -5728.82932686
entropy T*S EENTRO = 0.02466582
eigenvalues EBANDS = -559.92751893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34063213 eV
energy without entropy = -90.36529795 energy(sigma->0) = -90.34885407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1146888E-02 (-0.2198706E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0605896 magnetization
Broyden mixing:
rms(total) = 0.30559E-02 rms(broyden)= 0.30533E-02
rms(prec ) = 0.42453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6822
5.7518 2.8914 2.3040 1.8198 1.1414 1.1414 0.9075 0.9075 0.9982 0.9168
0.7031 0.7031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2828.60047245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48831681
PAW double counting = 5786.27488567 -5724.88636848
entropy T*S EENTRO = 0.02456482
eigenvalues EBANDS = -560.02453493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34177902 eV
energy without entropy = -90.36634384 energy(sigma->0) = -90.34996729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.5198216E-03 (-0.6738518E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0606390 magnetization
Broyden mixing:
rms(total) = 0.15849E-02 rms(broyden)= 0.15841E-02
rms(prec ) = 0.23763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
6.5108 3.0225 2.4153 1.7854 1.7854 1.0356 1.0356 1.1095 1.1095 0.9138
0.9138 0.7060 0.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2828.64737061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48916753
PAW double counting = 5788.18990887 -5726.80141597
entropy T*S EENTRO = 0.02460041
eigenvalues EBANDS = -559.97901862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34229884 eV
energy without entropy = -90.36689925 energy(sigma->0) = -90.35049898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4473636E-03 (-0.1393534E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0601139 magnetization
Broyden mixing:
rms(total) = 0.14513E-02 rms(broyden)= 0.14493E-02
rms(prec ) = 0.18766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7983
6.8167 3.5787 2.5450 2.1283 1.3884 1.0629 1.0629 1.1139 1.1139 0.9998
0.9998 0.9548 0.7053 0.7053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2828.68193558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49124138
PAW double counting = 5789.83828018 -5728.45040024
entropy T*S EENTRO = 0.02457118
eigenvalues EBANDS = -559.94633267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34274620 eV
energy without entropy = -90.36731738 energy(sigma->0) = -90.35093660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1016529E-03 (-0.1699156E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0602397 magnetization
Broyden mixing:
rms(total) = 0.78272E-03 rms(broyden)= 0.78260E-03
rms(prec ) = 0.10332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
7.2544 3.9300 2.5035 2.2503 1.3570 1.3570 1.1296 1.1296 1.3020 1.0417
1.0417 0.7062 0.7062 0.9152 0.8363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2828.65717798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48965740
PAW double counting = 5789.30787543 -5727.91958518
entropy T*S EENTRO = 0.02458486
eigenvalues EBANDS = -559.97003192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34284786 eV
energy without entropy = -90.36743272 energy(sigma->0) = -90.35104281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.6754446E-04 (-0.3351531E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0603945 magnetization
Broyden mixing:
rms(total) = 0.58632E-03 rms(broyden)= 0.58492E-03
rms(prec ) = 0.76555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
7.5238 4.2687 2.5543 2.5543 1.1756 1.1756 1.5273 1.2059 1.2059 1.2702
0.9467 0.9467 0.7060 0.7060 0.9290 0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2828.64891390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48921201
PAW double counting = 5788.77637834 -5727.38802659
entropy T*S EENTRO = 0.02457571
eigenvalues EBANDS = -559.97797051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34291540 eV
energy without entropy = -90.36749111 energy(sigma->0) = -90.35110730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3158920E-04 (-0.5534751E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0602977 magnetization
Broyden mixing:
rms(total) = 0.23371E-03 rms(broyden)= 0.23344E-03
rms(prec ) = 0.32576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
7.6944 4.4716 2.6621 2.4242 1.7817 1.2169 1.2169 1.3952 1.0539 1.0539
1.0751 1.0751 0.7066 0.7066 0.8877 0.8877 0.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2828.65777582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48992084
PAW double counting = 5788.90487479 -5727.51682325
entropy T*S EENTRO = 0.02457117
eigenvalues EBANDS = -559.96954427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34294699 eV
energy without entropy = -90.36751816 energy(sigma->0) = -90.35113738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.7357386E-05 (-0.4021701E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0602977 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.74667835
-Hartree energ DENC = -2828.66030602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49011606
PAW double counting = 5788.97424559 -5727.58623804
entropy T*S EENTRO = 0.02457482
eigenvalues EBANDS = -559.96717630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34295435 eV
energy without entropy = -90.36752917 energy(sigma->0) = -90.35114595
--------------------------------------------------------------------------------------------------------
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 -79.6520 2 -79.6355 3 -79.5921 4 -79.5170 5 -93.0425
6 -93.0632 7 -92.9250 8 -92.7035 9 -39.5963 10 -39.5894
11 -39.5859 12 -39.5696 13 -39.4832 14 -39.4276 15 -39.6753
16 -39.6244 17 -39.6299 18 -43.9581
E-fermi : -5.6694 XC(G=0): -2.6785 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1562 2.00000
2 -23.9388 2.00000
3 -23.5916 2.00000
4 -23.2940 2.00000
5 -14.1589 2.00000
6 -13.4749 2.00000
7 -12.5225 2.00000
8 -11.5116 2.00000
9 -10.4275 2.00000
10 -9.8288 2.00000
11 -9.4411 2.00000
12 -9.2642 2.00000
13 -8.8077 2.00000
14 -8.5244 2.00000
15 -8.5143 2.00000
16 -8.0493 2.00000
17 -7.8561 2.00000
18 -7.3608 2.00000
19 -7.1759 2.00000
20 -7.0490 2.00000
21 -6.7278 2.00000
22 -6.4172 2.00000
23 -6.1953 2.00127
24 -5.8638 2.04385
25 -5.8197 1.95300
26 -0.0962 0.00000
27 0.1380 0.00000
28 0.4773 0.00000
29 0.6563 0.00000
30 0.9949 0.00000
31 1.1979 0.00000
32 1.3938 0.00000
33 1.4891 0.00000
34 1.5993 0.00000
35 1.6845 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1567 2.00000
2 -23.9394 2.00000
3 -23.5921 2.00000
4 -23.2944 2.00000
5 -14.1591 2.00000
6 -13.4755 2.00000
7 -12.5226 2.00000
8 -11.5126 2.00000
9 -10.4259 2.00000
10 -9.8297 2.00000
11 -9.4405 2.00000
12 -9.2681 2.00000
13 -8.8078 2.00000
14 -8.5223 2.00000
15 -8.5146 2.00000
16 -8.0507 2.00000
17 -7.8571 2.00000
18 -7.3606 2.00000
19 -7.1759 2.00000
20 -7.0496 2.00000
21 -6.7309 2.00000
22 -6.4196 2.00000
23 -6.1953 2.00128
24 -5.8630 2.04288
25 -5.8238 1.96503
26 0.1042 0.00000
27 0.2029 0.00000
28 0.4295 0.00000
29 0.5884 0.00000
30 0.9560 0.00000
31 1.0423 0.00000
32 1.3838 0.00000
33 1.4518 0.00000
34 1.5615 0.00000
35 1.5933 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1567 2.00000
2 -23.9393 2.00000
3 -23.5920 2.00000
4 -23.2946 2.00000
5 -14.1587 2.00000
6 -13.4754 2.00000
7 -12.5240 2.00000
8 -11.5120 2.00000
9 -10.4229 2.00000
10 -9.8311 2.00000
11 -9.4474 2.00000
12 -9.2644 2.00000
13 -8.8062 2.00000
14 -8.5229 2.00000
15 -8.5123 2.00000
16 -8.0518 2.00000
17 -7.8594 2.00000
18 -7.3611 2.00000
19 -7.1778 2.00000
20 -7.0476 2.00000
21 -6.7289 2.00000
22 -6.4182 2.00000
23 -6.1978 2.00120
24 -5.8641 2.04429
25 -5.8170 1.94482
26 -0.0278 0.00000
27 0.2261 0.00000
28 0.5228 0.00000
29 0.6860 0.00000
30 0.8201 0.00000
31 1.0168 0.00000
32 1.2027 0.00000
33 1.5157 0.00000
34 1.6310 0.00000
35 1.7876 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1568 2.00000
2 -23.9393 2.00000
3 -23.5921 2.00000
4 -23.2944 2.00000
5 -14.1591 2.00000
6 -13.4752 2.00000
7 -12.5228 2.00000
8 -11.5121 2.00000
9 -10.4275 2.00000
10 -9.8294 2.00000
11 -9.4414 2.00000
12 -9.2648 2.00000
13 -8.8080 2.00000
14 -8.5250 2.00000
15 -8.5149 2.00000
16 -8.0501 2.00000
17 -7.8568 2.00000
18 -7.3614 2.00000
19 -7.1762 2.00000
20 -7.0498 2.00000
21 -6.7283 2.00000
22 -6.4178 2.00000
23 -6.1964 2.00124
24 -5.8638 2.04393
25 -5.8212 1.95752
26 -0.0482 0.00000
27 0.1665 0.00000
28 0.5890 0.00000
29 0.6759 0.00000
30 0.7295 0.00000
31 1.2136 0.00000
32 1.3531 0.00000
33 1.4514 0.00000
34 1.6473 0.00000
35 1.6664 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1567 2.00000
2 -23.9392 2.00000
3 -23.5921 2.00000
4 -23.2946 2.00000
5 -14.1587 2.00000
6 -13.4756 2.00000
7 -12.5236 2.00000
8 -11.5127 2.00000
9 -10.4210 2.00000
10 -9.8315 2.00000
11 -9.4464 2.00000
12 -9.2678 2.00000
13 -8.8059 2.00000
14 -8.5216 2.00000
15 -8.5106 2.00000
16 -8.0530 2.00000
17 -7.8597 2.00000
18 -7.3601 2.00000
19 -7.1773 2.00000
20 -7.0473 2.00000
21 -6.7311 2.00000
22 -6.4197 2.00000
23 -6.1971 2.00122
24 -5.8625 2.04223
25 -5.8204 1.95520
26 0.1715 0.00000
27 0.2685 0.00000
28 0.5243 0.00000
29 0.6041 0.00000
30 0.8393 0.00000
31 0.9877 0.00000
32 1.2410 0.00000
33 1.3493 0.00000
34 1.4758 0.00000
35 1.6475 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1565 2.00000
2 -23.9393 2.00000
3 -23.5921 2.00000
4 -23.2945 2.00000
5 -14.1587 2.00000
6 -13.4753 2.00000
7 -12.5240 2.00000
8 -11.5121 2.00000
9 -10.4226 2.00000
10 -9.8314 2.00000
11 -9.4473 2.00000
12 -9.2644 2.00000
13 -8.8060 2.00000
14 -8.5229 2.00000
15 -8.5123 2.00000
16 -8.0519 2.00000
17 -7.8594 2.00000
18 -7.3610 2.00000
19 -7.1772 2.00000
20 -7.0476 2.00000
21 -6.7289 2.00000
22 -6.4180 2.00000
23 -6.1984 2.00118
24 -5.8633 2.04334
25 -5.8178 1.94732
26 -0.0099 0.00000
27 0.2921 0.00000
28 0.5286 0.00000
29 0.6930 0.00000
30 0.8588 0.00000
31 0.9561 0.00000
32 1.3018 0.00000
33 1.4001 0.00000
34 1.5512 0.00000
35 1.6258 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1566 2.00000
2 -23.9394 2.00000
3 -23.5922 2.00000
4 -23.2944 2.00000
5 -14.1591 2.00000
6 -13.4754 2.00000
7 -12.5225 2.00000
8 -11.5127 2.00000
9 -10.4256 2.00000
10 -9.8300 2.00000
11 -9.4405 2.00000
12 -9.2682 2.00000
13 -8.8077 2.00000
14 -8.5224 2.00000
15 -8.5145 2.00000
16 -8.0510 2.00000
17 -7.8570 2.00000
18 -7.3604 2.00000
19 -7.1753 2.00000
20 -7.0497 2.00000
21 -6.7307 2.00000
22 -6.4194 2.00000
23 -6.1958 2.00126
24 -5.8618 2.04139
25 -5.8249 1.96812
26 0.0986 0.00000
27 0.2329 0.00000
28 0.5674 0.00000
29 0.6707 0.00000
30 0.8908 0.00000
31 0.9966 0.00000
32 1.2387 0.00000
33 1.3357 0.00000
34 1.5632 0.00000
35 1.6474 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1563 2.00000
2 -23.9389 2.00000
3 -23.5917 2.00000
4 -23.2941 2.00000
5 -14.1585 2.00000
6 -13.4753 2.00000
7 -12.5234 2.00000
8 -11.5122 2.00000
9 -10.4206 2.00000
10 -9.8316 2.00000
11 -9.4461 2.00000
12 -9.2676 2.00000
13 -8.8053 2.00000
14 -8.5215 2.00000
15 -8.5101 2.00000
16 -8.0528 2.00000
17 -7.8593 2.00000
18 -7.3593 2.00000
19 -7.1760 2.00000
20 -7.0468 2.00000
21 -6.7305 2.00000
22 -6.4191 2.00000
23 -6.1972 2.00122
24 -5.8609 2.04023
25 -5.8210 1.95697
26 0.1547 0.00000
27 0.3223 0.00000
28 0.5901 0.00000
29 0.6140 0.00000
30 0.9175 0.00000
31 1.0546 0.00000
32 1.1003 0.00000
33 1.3143 0.00000
34 1.4949 0.00000
35 1.6555 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
13.677 -16.758 -0.027 -0.016 0.004 0.034 0.020 -0.005
-16.758 20.562 0.035 0.020 -0.006 -0.044 -0.025 0.007
-0.027 0.035 -10.242 0.019 -0.054 12.650 -0.026 0.072
-0.016 0.020 0.019 -10.234 0.057 -0.026 12.639 -0.076
0.004 -0.006 -0.054 0.057 -10.340 0.072 -0.076 12.781
0.034 -0.044 12.650 -0.026 0.072 -15.543 0.035 -0.097
0.020 -0.025 -0.026 12.639 -0.076 0.035 -15.528 0.102
-0.005 0.007 0.072 -0.076 12.781 -0.097 0.102 -15.718
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.095 0.055 -0.016 0.038 0.022 -0.006
0.584 0.140 0.088 0.051 -0.014 0.017 0.010 -0.003
0.095 0.088 2.280 -0.043 0.112 0.286 -0.027 0.074
0.055 0.051 -0.043 2.282 -0.111 -0.027 0.278 -0.077
-0.016 -0.014 0.112 -0.111 2.487 0.074 -0.077 0.421
0.038 0.017 0.286 -0.027 0.074 0.040 -0.008 0.021
0.022 0.010 -0.027 0.278 -0.077 -0.008 0.039 -0.022
-0.006 -0.003 0.074 -0.077 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 363.63292 942.60263 -450.49090 -68.87191 -136.62821 -490.99112
Hartree 1101.45054 1338.02128 389.17417 -37.47466 -91.63921 -354.10938
E(xc) -204.47219 -203.41791 -204.59184 -0.13193 -0.11885 -0.27366
Local -2055.43568 -2820.08674 -533.90223 96.84149 222.99384 834.81007
n-local 15.62050 15.47657 16.38285 -0.36942 -0.06478 0.21609
augment 8.14791 5.96024 8.19449 0.60855 0.24088 0.33810
Kinetic 760.73019 711.43810 764.50011 9.25509 5.24644 10.05160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7927489 -2.4727744 -3.2003013 -0.1427855 0.0300920 0.0417094
in kB -4.4744790 -3.9618231 -5.1274501 -0.2287676 0.0482127 0.0668258
external PRESSURE = -4.5212507 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.152E+03 0.581E+02 0.481E+02 -.163E+03 -.646E+02 -.174E+01 0.112E+02 0.642E+01 -.389E-04 -.499E-03 0.807E-04
-.457E+02 -.679E+02 0.489E+02 0.334E+02 0.677E+02 -.461E+02 0.123E+02 0.122E+00 -.276E+01 -.465E-03 0.165E-03 0.273E-03
0.632E+02 0.792E+02 -.150E+03 -.636E+02 -.861E+02 0.164E+03 0.449E+00 0.691E+01 -.134E+02 -.405E-03 0.550E-03 0.626E-03
0.861E+02 -.102E+03 0.100E+03 -.745E+02 0.783E+02 -.126E+03 -.116E+02 0.238E+02 0.257E+02 0.435E-03 -.545E-03 0.485E-03
0.778E+02 0.154E+03 0.656E+01 -.800E+02 -.157E+03 -.710E+01 0.229E+01 0.293E+01 0.576E+00 -.230E-03 0.133E-03 0.477E-03
-.150E+03 0.702E+02 0.410E+02 0.154E+03 -.714E+02 -.415E+02 -.380E+01 0.120E+01 0.544E+00 -.642E-04 0.815E-03 -.125E-03
0.532E+02 -.753E+02 -.155E+03 -.537E+02 0.776E+02 0.158E+03 0.565E+00 -.224E+01 -.243E+01 -.902E-04 0.129E-03 -.415E-03
-.455E+02 -.142E+03 0.468E+02 0.459E+02 0.145E+03 -.474E+02 -.302E+00 -.322E+01 0.554E+00 -.275E-03 -.575E-03 0.209E-03
0.148E+01 0.445E+02 -.259E+02 -.109E+01 -.472E+02 0.277E+02 -.399E+00 0.259E+01 -.180E+01 0.113E-04 -.129E-03 0.111E-03
0.372E+02 0.223E+02 0.328E+02 -.395E+02 -.227E+02 -.352E+02 0.222E+01 0.361E+00 0.228E+01 -.520E-04 -.616E-05 -.338E-04
-.258E+02 0.215E+02 0.424E+02 0.269E+02 -.226E+02 -.452E+02 -.104E+01 0.109E+01 0.280E+01 0.586E-04 -.119E-03 -.112E-03
-.410E+02 0.123E+02 -.274E+02 0.432E+02 -.126E+02 0.296E+02 -.215E+01 0.361E+00 -.228E+01 0.977E-04 -.122E-04 0.846E-04
0.382E+02 -.541E+01 -.348E+02 -.408E+02 0.533E+01 0.364E+02 0.265E+01 0.851E-01 -.167E+01 0.352E-04 -.221E-04 -.295E-04
-.219E+02 -.267E+02 -.387E+02 0.242E+02 0.281E+02 0.404E+02 -.229E+01 -.143E+01 -.160E+01 -.551E-04 0.333E-04 -.384E-04
0.167E+02 -.337E+02 -.147E+01 -.193E+02 0.353E+02 0.246E+01 0.254E+01 -.161E+01 -.970E+00 -.781E-04 0.100E-03 0.645E-04
-.977E+01 -.172E+02 0.409E+02 0.102E+02 0.176E+02 -.438E+02 -.395E+00 -.384E+00 0.303E+01 0.942E-05 0.997E-04 -.793E-04
-.321E+02 -.241E+02 -.130E+02 0.346E+02 0.251E+02 0.145E+02 -.246E+01 -.976E+00 -.154E+01 -.206E-04 0.273E-04 0.122E-04
0.444E+02 -.949E+02 0.146E+02 -.476E+02 0.103E+03 -.155E+02 0.313E+01 -.770E+01 0.946E+00 0.284E-03 -.549E-03 0.132E-03
-----------------------------------------------------------------------------------------------
0.101E+00 -.331E+02 -.144E+02 -.142E-13 0.426E-13 0.320E-13 -.800E-01 0.331E+02 0.144E+02 -.844E-03 -.403E-03 0.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68518 2.61688 4.91886 0.036635 0.046766 -0.034311
5.64494 5.06130 4.34037 -0.065921 -0.085978 0.081950
2.79332 3.50855 6.66849 0.041999 0.001341 0.117269
2.13371 5.76389 5.51308 -0.057679 -0.068927 -0.046767
3.26252 2.30588 5.66555 0.030155 0.061077 0.042532
6.00920 3.47855 4.49642 0.029766 -0.039648 0.012814
2.33741 5.04679 6.98955 0.037342 0.045035 -0.083271
5.88731 6.65417 4.03580 0.143254 0.018469 -0.064544
3.44418 1.09059 6.50187 -0.014882 -0.036518 -0.015346
2.23292 2.12505 4.61537 -0.090177 -0.068469 -0.079547
6.49782 2.96615 3.18876 -0.008881 -0.041968 -0.012210
7.02916 3.31165 5.56809 0.041145 0.018997 0.007899
1.07439 5.01500 7.78280 0.007695 0.010136 -0.032796
3.42129 5.72815 7.75419 -0.001916 -0.035383 0.030932
4.69953 7.41884 4.48895 -0.091204 0.060655 0.023928
6.08411 6.84598 2.56524 0.019395 0.043502 0.061646
7.09459 7.13132 4.78238 -0.031624 0.002222 -0.064384
1.76927 6.65643 5.43484 -0.025104 0.068689 0.054207
-----------------------------------------------------------------------------------
total drift: 0.020428 -0.013453 -0.008050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3429543471 eV
energy without entropy= -90.3675291667 energy(sigma->0) = -90.35114595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.986 0.004 4.222
2 1.230 2.987 0.004 4.222
3 1.232 2.986 0.004 4.223
4 1.243 2.953 0.010 4.205
5 0.670 0.959 0.315 1.943
6 0.668 0.960 0.316 1.944
7 0.672 0.960 0.303 1.935
8 0.686 0.979 0.207 1.872
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.15 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): 163.121
User time (sec): 162.193
System time (sec): 0.928
Elapsed time (sec): 163.389
Maximum memory used (kb): 892740.
Average memory used (kb): N/A
Minor page faults: 128615
Major page faults: 0
Voluntary context switches: 5322