./iterations/neb0_image02_iter107_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 01:28:09
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 0.238 0.479- 5 1.64 6 1.64
2 0.539 0.477 0.374- 6 1.64 8 1.65
3 0.330 0.374 0.667- 5 1.64 7 1.65
4 0.277 0.633 0.599- 18 0.96 7 1.66
5 0.329 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.264 0.516 0.716- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.533 0.641 0.376- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.120 0.652- 5 1.49
10 0.213 0.248 0.475- 5 1.49
11 0.662 0.261 0.322- 6 1.48
12 0.685 0.356 0.548- 6 1.49
13 0.118 0.496 0.738- 7 1.48
14 0.336 0.558 0.840- 7 1.49
15 0.395 0.688 0.351- 8 1.49
16 0.623 0.695 0.270- 8 1.49
17 0.579 0.692 0.510- 8 1.50
18 0.340 0.705 0.612- 4 0.96
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)
0.467550630 0.238429070 0.479457430
0.539297770 0.476588670 0.374103230
0.330012230 0.373632890 0.667087460
0.277271430 0.632810050 0.599407740
0.329419040 0.242679580 0.568161660
0.593437610 0.333087730 0.432180850
0.263556670 0.515852480 0.716467540
0.533256030 0.641059350 0.376149860
0.326094740 0.119830160 0.651803530
0.213267130 0.247930700 0.475087340
0.662183950 0.261110520 0.322054770
0.684529790 0.356434110 0.548348030
0.118076800 0.496039730 0.737802680
0.335815860 0.557901200 0.839701470
0.394528240 0.687811210 0.351059170
0.623491950 0.694828880 0.270374920
0.578786040 0.691963340 0.509569750
0.339510210 0.704528310 0.612240570
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)
0.46755063 0.23842907 0.47945743
0.53929777 0.47658867 0.37410323
0.33001223 0.37363289 0.66708746
0.27727143 0.63281005 0.59940774
0.32941904 0.24267958 0.56816166
0.59343761 0.33308773 0.43218085
0.26355667 0.51585248 0.71646754
0.53325603 0.64105935 0.37614986
0.32609474 0.11983016 0.65180353
0.21326713 0.24793070 0.47508734
0.66218395 0.26111052 0.32205477
0.68452979 0.35643411 0.54834803
0.11807680 0.49603973 0.73780268
0.33581586 0.55790120 0.83970147
0.39452824 0.68781121 0.35105917
0.62349195 0.69482888 0.27037492
0.57878604 0.69196334 0.50956975
0.33951021 0.70452831 0.61224057
position of ions in cartesian coordinates (Angst):
4.67550630 2.38429070 4.79457430
5.39297770 4.76588670 3.74103230
3.30012230 3.73632890 6.67087460
2.77271430 6.32810050 5.99407740
3.29419040 2.42679580 5.68161660
5.93437610 3.33087730 4.32180850
2.63556670 5.15852480 7.16467540
5.33256030 6.41059350 3.76149860
3.26094740 1.19830160 6.51803530
2.13267130 2.47930700 4.75087340
6.62183950 2.61110520 3.22054770
6.84529790 3.56434110 5.48348030
1.18076800 4.96039730 7.37802680
3.35815860 5.57901200 8.39701470
3.94528240 6.87811210 3.51059170
6.23491950 6.94828880 2.70374920
5.78786040 6.91963340 5.09569750
3.39510210 7.04528310 6.12240570
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3648852E+03 (-0.1432920E+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 = 898.49728820
-Hartree energ DENC = -2692.66240701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89981253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00035352
eigenvalues EBANDS = -273.57465214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.88521308 eV
energy without entropy = 364.88485957 energy(sigma->0) = 364.88509524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3608497E+03 (-0.3462166E+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 = 898.49728820
-Hartree energ DENC = -2692.66240701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89981253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00383906
eigenvalues EBANDS = -634.42782804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.03552272 eV
energy without entropy = 4.03168367 energy(sigma->0) = 4.03424304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9964449E+02 (-0.9931382E+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 = 898.49728820
-Hartree energ DENC = -2692.66240701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89981253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01836331
eigenvalues EBANDS = -734.08684230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60896729 eV
energy without entropy = -95.62733060 energy(sigma->0) = -95.61508839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4583510E+01 (-0.4572658E+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 = 898.49728820
-Hartree energ DENC = -2692.66240701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89981253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02431261
eigenvalues EBANDS = -738.67630171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19247739 eV
energy without entropy = -100.21679000 energy(sigma->0) = -100.20058160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8937494E-01 (-0.8933345E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6741481 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2692.66240701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89981253
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02387170
eigenvalues EBANDS = -738.76523574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28185233 eV
energy without entropy = -100.30572403 energy(sigma->0) = -100.28980957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8618569E+01 (-0.3096161E+01)
number of electron 50.0000037 magnetization
augmentation part 2.1120446 magnetization
Broyden mixing:
rms(total) = 0.11691E+01 rms(broyden)= 0.11687E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2795.70347507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65397022
PAW double counting = 3101.46835594 -3039.88256394
entropy T*S EENTRO = 0.02021956
eigenvalues EBANDS = -632.35222959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66328348 eV
energy without entropy = -91.68350304 energy(sigma->0) = -91.67002333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8189928E+00 (-0.1828684E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0240070 magnetization
Broyden mixing:
rms(total) = 0.48335E+00 rms(broyden)= 0.48328E+00
rms(prec ) = 0.59072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.1418 1.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2822.00449594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74448428
PAW double counting = 4724.74530009 -4663.27399508
entropy T*S EENTRO = 0.01866388
eigenvalues EBANDS = -607.20668726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84429063 eV
energy without entropy = -90.86295451 energy(sigma->0) = -90.85051193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3851536E+00 (-0.5570268E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0472368 magnetization
Broyden mixing:
rms(total) = 0.16903E+00 rms(broyden)= 0.16902E+00
rms(prec ) = 0.23120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2019 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2837.03460882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97691052
PAW double counting = 5428.54448710 -5367.07530874
entropy T*S EENTRO = 0.01758551
eigenvalues EBANDS = -593.02064198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45913702 eV
energy without entropy = -90.47672253 energy(sigma->0) = -90.46499886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8980741E-01 (-0.1382705E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0506442 magnetization
Broyden mixing:
rms(total) = 0.43221E-01 rms(broyden)= 0.43198E-01
rms(prec ) = 0.86841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.3778 1.1067 1.1067 1.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2853.31722462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01832997
PAW double counting = 5735.56075257 -5674.14829724
entropy T*S EENTRO = 0.01724596
eigenvalues EBANDS = -577.63257566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36932961 eV
energy without entropy = -90.38657557 energy(sigma->0) = -90.37507827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6270572E-02 (-0.4856499E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0396439 magnetization
Broyden mixing:
rms(total) = 0.32468E-01 rms(broyden)= 0.32455E-01
rms(prec ) = 0.55074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
2.2875 2.2875 0.9137 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2862.35158033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39507640
PAW double counting = 5770.34025155 -5708.94231101
entropy T*S EENTRO = 0.01668780
eigenvalues EBANDS = -568.95362284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36305904 eV
energy without entropy = -90.37974684 energy(sigma->0) = -90.36862164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3722035E-02 (-0.7486679E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0420617 magnetization
Broyden mixing:
rms(total) = 0.14269E-01 rms(broyden)= 0.14267E-01
rms(prec ) = 0.32977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
2.6974 1.9086 1.0277 1.2042 1.2412 1.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2863.36265764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34206432
PAW double counting = 5716.54798048 -5655.11647495
entropy T*S EENTRO = 0.01662865
eigenvalues EBANDS = -567.92676132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36678108 eV
energy without entropy = -90.38340972 energy(sigma->0) = -90.37232396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3412932E-02 (-0.7331673E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0463204 magnetization
Broyden mixing:
rms(total) = 0.13382E-01 rms(broyden)= 0.13372E-01
rms(prec ) = 0.23680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
2.6380 2.6380 0.9538 1.1384 1.1384 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2865.85597886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41489943
PAW double counting = 5715.64827895 -5654.20351784
entropy T*S EENTRO = 0.01667547
eigenvalues EBANDS = -565.52299055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37019401 eV
energy without entropy = -90.38686948 energy(sigma->0) = -90.37575250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2625080E-02 (-0.1630330E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0451660 magnetization
Broyden mixing:
rms(total) = 0.80076E-02 rms(broyden)= 0.80063E-02
rms(prec ) = 0.15262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6655
3.3881 2.5122 2.1460 0.9345 1.0931 1.0931 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2866.65919149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39631234
PAW double counting = 5695.78405187 -5634.33587775
entropy T*S EENTRO = 0.01650437
eigenvalues EBANDS = -564.70705781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37281909 eV
energy without entropy = -90.38932345 energy(sigma->0) = -90.37832054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3104028E-02 (-0.1401161E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0437166 magnetization
Broyden mixing:
rms(total) = 0.59654E-02 rms(broyden)= 0.59625E-02
rms(prec ) = 0.94334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
4.3548 2.4290 2.4290 1.1396 1.1396 1.0521 0.8777 0.9899 0.9899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.19967746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43650631
PAW double counting = 5707.97372796 -5646.52622950
entropy T*S EENTRO = 0.01637375
eigenvalues EBANDS = -563.20906357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37592312 eV
energy without entropy = -90.39229687 energy(sigma->0) = -90.38138103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2229446E-02 (-0.3750050E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0427892 magnetization
Broyden mixing:
rms(total) = 0.45139E-02 rms(broyden)= 0.45128E-02
rms(prec ) = 0.66803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7776
5.1886 2.6796 2.2983 1.4454 1.0657 1.0657 1.0854 1.0854 0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.71915618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44979486
PAW double counting = 5712.54162914 -5651.09706595
entropy T*S EENTRO = 0.01638909
eigenvalues EBANDS = -562.70218291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37815256 eV
energy without entropy = -90.39454165 energy(sigma->0) = -90.38361559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1429666E-02 (-0.7164017E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0447019 magnetization
Broyden mixing:
rms(total) = 0.33537E-02 rms(broyden)= 0.33496E-02
rms(prec ) = 0.47244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
5.9156 2.9892 2.6250 1.8348 1.0307 1.0307 1.1499 1.1499 1.1956 0.9169
0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.61323783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43284042
PAW double counting = 5705.99697370 -5644.54804900
entropy T*S EENTRO = 0.01642283
eigenvalues EBANDS = -562.79697175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37958223 eV
energy without entropy = -90.39600506 energy(sigma->0) = -90.38505651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.8824473E-03 (-0.1568267E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0446852 magnetization
Broyden mixing:
rms(total) = 0.22122E-02 rms(broyden)= 0.22118E-02
rms(prec ) = 0.28034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
6.3519 3.0303 2.5167 2.0568 1.0255 1.0255 1.1391 1.1391 1.1198 0.8944
0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.69988366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43356546
PAW double counting = 5708.58565701 -5647.13739419
entropy T*S EENTRO = 0.01637710
eigenvalues EBANDS = -562.71122579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38046467 eV
energy without entropy = -90.39684177 energy(sigma->0) = -90.38592371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1517136E-03 (-0.5234398E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0444371 magnetization
Broyden mixing:
rms(total) = 0.10560E-02 rms(broyden)= 0.10553E-02
rms(prec ) = 0.14352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
6.6641 3.1887 2.3979 2.3979 1.0482 1.0482 1.4429 1.1778 1.1778 1.0805
1.0805 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.67780832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43223930
PAW double counting = 5708.78337264 -5647.33513490
entropy T*S EENTRO = 0.01637467
eigenvalues EBANDS = -562.73209917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38061639 eV
energy without entropy = -90.39699106 energy(sigma->0) = -90.38607461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.2032836E-03 (-0.3445236E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0441255 magnetization
Broyden mixing:
rms(total) = 0.40978E-03 rms(broyden)= 0.40888E-03
rms(prec ) = 0.62303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9346
7.3436 4.0527 2.6414 2.2932 1.6603 1.0222 1.0222 1.1090 1.1090 1.0796
1.0796 0.9559 0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.67697439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43249080
PAW double counting = 5710.07010339 -5648.62210673
entropy T*S EENTRO = 0.01636831
eigenvalues EBANDS = -562.73314043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38081967 eV
energy without entropy = -90.39718798 energy(sigma->0) = -90.38627577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4824032E-04 (-0.4393436E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0440794 magnetization
Broyden mixing:
rms(total) = 0.45515E-03 rms(broyden)= 0.45505E-03
rms(prec ) = 0.58686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9101
7.4630 4.0331 2.6219 2.1327 1.9205 1.1090 1.1090 1.1106 1.1106 1.1583
1.1583 0.9359 0.9359 0.9693 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.67594630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43250040
PAW double counting = 5710.35263716 -5648.90471810
entropy T*S EENTRO = 0.01636439
eigenvalues EBANDS = -562.73414485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38086791 eV
energy without entropy = -90.39723230 energy(sigma->0) = -90.38632271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3815291E-04 (-0.7305997E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0440478 magnetization
Broyden mixing:
rms(total) = 0.54483E-03 rms(broyden)= 0.54467E-03
rms(prec ) = 0.68992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
7.7380 4.5321 2.7009 2.7009 2.1648 1.5905 1.0474 1.0474 1.1414 1.1414
1.1115 1.1115 0.9364 0.9364 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.67894598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43301065
PAW double counting = 5709.89193925 -5648.44418857
entropy T*S EENTRO = 0.01636609
eigenvalues EBANDS = -562.73152689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38090607 eV
energy without entropy = -90.39727215 energy(sigma->0) = -90.38636143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2329278E-04 (-0.4602440E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0440922 magnetization
Broyden mixing:
rms(total) = 0.31517E-03 rms(broyden)= 0.31511E-03
rms(prec ) = 0.39443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9387
7.7690 4.5926 2.7933 2.7933 2.1431 1.7965 1.0660 1.0660 1.0779 1.0779
1.0967 1.0967 0.9933 0.9933 0.8898 0.8898 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.66016257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43207845
PAW double counting = 5709.17541827 -5647.72749601
entropy T*S EENTRO = 0.01637104
eigenvalues EBANDS = -562.74957794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38092936 eV
energy without entropy = -90.39730040 energy(sigma->0) = -90.38638637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2145066E-05 (-0.4747298E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0440922 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.49728820
-Hartree energ DENC = -2868.65371192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43164736
PAW double counting = 5709.03740524 -5647.58936029
entropy T*S EENTRO = 0.01637089
eigenvalues EBANDS = -562.75572218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38093150 eV
energy without entropy = -90.39730240 energy(sigma->0) = -90.38638847
--------------------------------------------------------------------------------------------------------
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 -79.6432 2 -79.6503 3 -79.6956 4 -79.6528 5 -93.1135
6 -93.0793 7 -93.0443 8 -92.7249 9 -39.6708 10 -39.6396
11 -39.6015 12 -39.6045 13 -39.6283 14 -39.7103 15 -39.6540
16 -39.6359 17 -39.7306 18 -44.1470
E-fermi : -5.7540 XC(G=0): -2.6501 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2475 2.00000
2 -24.0135 2.00000
3 -23.6625 2.00000
4 -23.3318 2.00000
5 -14.0558 2.00000
6 -13.4287 2.00000
7 -12.5879 2.00000
8 -11.5601 2.00000
9 -10.5134 2.00000
10 -9.8437 2.00000
11 -9.4368 2.00000
12 -9.3467 2.00000
13 -8.9475 2.00000
14 -8.5936 2.00000
15 -8.4997 2.00000
16 -8.1879 2.00000
17 -7.8429 2.00000
18 -7.6090 2.00000
19 -7.1024 2.00000
20 -6.8943 2.00000
21 -6.7900 2.00000
22 -6.4576 2.00001
23 -6.3415 2.00026
24 -6.1561 2.01546
25 -5.9160 1.98506
26 0.0050 0.00000
27 0.0808 0.00000
28 0.5793 0.00000
29 0.6287 0.00000
30 0.7022 0.00000
31 1.1741 0.00000
32 1.3797 0.00000
33 1.5399 0.00000
34 1.5852 0.00000
35 1.7713 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2481 2.00000
2 -24.0139 2.00000
3 -23.6629 2.00000
4 -23.3323 2.00000
5 -14.0561 2.00000
6 -13.4289 2.00000
7 -12.5884 2.00000
8 -11.5606 2.00000
9 -10.5129 2.00000
10 -9.8439 2.00000
11 -9.4386 2.00000
12 -9.3476 2.00000
13 -8.9473 2.00000
14 -8.5941 2.00000
15 -8.4993 2.00000
16 -8.1880 2.00000
17 -7.8439 2.00000
18 -7.6094 2.00000
19 -7.1050 2.00000
20 -6.8956 2.00000
21 -6.7911 2.00000
22 -6.4587 2.00001
23 -6.3433 2.00025
24 -6.1514 2.01666
25 -5.9205 1.99565
26 0.0793 0.00000
27 0.1531 0.00000
28 0.5286 0.00000
29 0.6870 0.00000
30 0.7388 0.00000
31 0.9370 0.00000
32 1.3149 0.00000
33 1.4509 0.00000
34 1.6546 0.00000
35 1.7570 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2481 2.00000
2 -24.0140 2.00000
3 -23.6629 2.00000
4 -23.3323 2.00000
5 -14.0554 2.00000
6 -13.4287 2.00000
7 -12.5903 2.00000
8 -11.5609 2.00000
9 -10.5101 2.00000
10 -9.8434 2.00000
11 -9.4366 2.00000
12 -9.3516 2.00000
13 -8.9470 2.00000
14 -8.5935 2.00000
15 -8.5034 2.00000
16 -8.1896 2.00000
17 -7.8454 2.00000
18 -7.6083 2.00000
19 -7.1027 2.00000
20 -6.8936 2.00000
21 -6.7871 2.00000
22 -6.4639 2.00001
23 -6.3406 2.00027
24 -6.1561 2.01546
25 -5.9105 1.97089
26 0.0043 0.00000
27 0.1145 0.00000
28 0.5012 0.00000
29 0.6446 0.00000
30 0.9678 0.00000
31 1.0063 0.00000
32 1.0940 0.00000
33 1.5473 0.00000
34 1.5985 0.00000
35 1.6636 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2481 2.00000
2 -24.0140 2.00000
3 -23.6628 2.00000
4 -23.3322 2.00000
5 -14.0561 2.00000
6 -13.4288 2.00000
7 -12.5885 2.00000
8 -11.5608 2.00000
9 -10.5132 2.00000
10 -9.8444 2.00000
11 -9.4383 2.00000
12 -9.3466 2.00000
13 -8.9475 2.00000
14 -8.5935 2.00000
15 -8.5001 2.00000
16 -8.1884 2.00000
17 -7.8440 2.00000
18 -7.6099 2.00000
19 -7.1048 2.00000
20 -6.8921 2.00000
21 -6.7910 2.00000
22 -6.4592 2.00001
23 -6.3425 2.00026
24 -6.1566 2.01533
25 -5.9173 1.98835
26 0.0830 0.00000
27 0.1469 0.00000
28 0.4958 0.00000
29 0.6804 0.00000
30 0.7116 0.00000
31 1.0630 0.00000
32 1.2408 0.00000
33 1.4682 0.00000
34 1.6400 0.00000
35 1.6823 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2479 2.00000
2 -24.0140 2.00000
3 -23.6629 2.00000
4 -23.3322 2.00000
5 -14.0554 2.00000
6 -13.4287 2.00000
7 -12.5904 2.00000
8 -11.5606 2.00000
9 -10.5092 2.00000
10 -9.8432 2.00000
11 -9.4379 2.00000
12 -9.3521 2.00000
13 -8.9464 2.00000
14 -8.5934 2.00000
15 -8.5027 2.00000
16 -8.1890 2.00000
17 -7.8457 2.00000
18 -7.6079 2.00000
19 -7.1042 2.00000
20 -6.8945 2.00000
21 -6.7873 2.00000
22 -6.4642 2.00001
23 -6.3418 2.00026
24 -6.1505 2.01693
25 -5.9144 1.98116
26 0.0516 0.00000
27 0.1715 0.00000
28 0.5824 0.00000
29 0.6571 0.00000
30 0.8259 0.00000
31 1.0567 0.00000
32 1.1822 0.00000
33 1.3328 0.00000
34 1.5107 0.00000
35 1.6262 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2479 2.00000
2 -24.0140 2.00000
3 -23.6628 2.00000
4 -23.3324 2.00000
5 -14.0555 2.00000
6 -13.4285 2.00000
7 -12.5904 2.00000
8 -11.5610 2.00000
9 -10.5096 2.00000
10 -9.8439 2.00000
11 -9.4376 2.00000
12 -9.3511 2.00000
13 -8.9464 2.00000
14 -8.5928 2.00000
15 -8.5034 2.00000
16 -8.1895 2.00000
17 -7.8458 2.00000
18 -7.6083 2.00000
19 -7.1040 2.00000
20 -6.8910 2.00000
21 -6.7871 2.00000
22 -6.4649 2.00001
23 -6.3412 2.00027
24 -6.1559 2.01551
25 -5.9107 1.97136
26 0.0697 0.00000
27 0.1591 0.00000
28 0.4936 0.00000
29 0.6896 0.00000
30 0.8230 0.00000
31 1.0281 0.00000
32 1.1908 0.00000
33 1.4074 0.00000
34 1.5195 0.00000
35 1.6806 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2480 2.00000
2 -24.0139 2.00000
3 -23.6627 2.00000
4 -23.3324 2.00000
5 -14.0561 2.00000
6 -13.4288 2.00000
7 -12.5886 2.00000
8 -11.5607 2.00000
9 -10.5123 2.00000
10 -9.8442 2.00000
11 -9.4395 2.00000
12 -9.3470 2.00000
13 -8.9469 2.00000
14 -8.5934 2.00000
15 -8.4991 2.00000
16 -8.1879 2.00000
17 -7.8446 2.00000
18 -7.6097 2.00000
19 -7.1067 2.00000
20 -6.8930 2.00000
21 -6.7911 2.00000
22 -6.4597 2.00001
23 -6.3436 2.00025
24 -6.1511 2.01675
25 -5.9208 1.99634
26 0.0965 0.00000
27 0.2367 0.00000
28 0.5847 0.00000
29 0.6403 0.00000
30 0.8355 0.00000
31 0.9680 0.00000
32 1.2169 0.00000
33 1.3293 0.00000
34 1.4783 0.00000
35 1.6587 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2477 2.00000
2 -24.0135 2.00000
3 -23.6624 2.00000
4 -23.3320 2.00000
5 -14.0553 2.00000
6 -13.4284 2.00000
7 -12.5902 2.00000
8 -11.5604 2.00000
9 -10.5085 2.00000
10 -9.8434 2.00000
11 -9.4385 2.00000
12 -9.3513 2.00000
13 -8.9455 2.00000
14 -8.5923 2.00000
15 -8.5021 2.00000
16 -8.1886 2.00000
17 -7.8459 2.00000
18 -7.6075 2.00000
19 -7.1054 2.00000
20 -6.8915 2.00000
21 -6.7866 2.00000
22 -6.4650 2.00001
23 -6.3416 2.00026
24 -6.1498 2.01711
25 -5.9139 1.97985
26 0.1045 0.00000
27 0.2101 0.00000
28 0.5767 0.00000
29 0.6077 0.00000
30 0.9288 0.00000
31 1.1220 0.00000
32 1.1743 0.00000
33 1.3322 0.00000
34 1.4810 0.00000
35 1.6337 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
13.671 -16.751 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.751 20.553 0.059 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.059 -10.244 0.014 -0.038 12.653 -0.018 0.051
-0.020 0.026 0.014 -10.244 0.062 -0.018 12.654 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.051 -0.083 12.770
0.059 -0.075 12.653 -0.018 0.051 -15.548 0.025 -0.069
0.025 -0.032 -0.018 12.654 -0.083 0.025 -15.548 0.112
-0.008 0.010 0.051 -0.083 12.770 -0.069 0.112 -15.705
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.162 0.069 -0.022 0.066 0.028 -0.009
0.572 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.162 0.152 2.275 -0.028 0.075 0.286 -0.019 0.053
0.069 0.065 -0.028 2.291 -0.123 -0.019 0.288 -0.085
-0.022 -0.020 0.075 -0.123 2.449 0.053 -0.086 0.405
0.066 0.030 0.286 -0.019 0.053 0.040 -0.006 0.015
0.028 0.013 -0.019 0.288 -0.086 -0.006 0.042 -0.024
-0.009 -0.004 0.053 -0.085 0.405 0.015 -0.024 0.075
------------------------ 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 -31.04488 1050.82362 -121.28355 -45.98733 -63.07226 -587.81577
Hartree 727.71948 1447.93955 693.01982 -57.25372 -41.50773 -433.13554
E(xc) -204.32676 -203.40795 -204.45708 0.12188 -0.01754 -0.25803
Local -1280.71993 -3044.33964 -1167.59317 113.50831 104.58488 1012.49390
n-local 17.02834 16.33170 15.67266 0.20215 -0.43780 -0.23102
augment 7.47474 6.07574 8.24426 -0.70368 0.03823 0.24167
Kinetic 753.77097 715.98778 765.86262 -9.42517 0.55629 8.34535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5649689 -3.0561386 -3.0013774 0.4624276 0.1440714 -0.3594355
in kB -4.1095350 -4.8964760 -4.8087389 0.7408911 0.2308279 -0.5758795
external PRESSURE = -4.6049166 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
-----------------------------------------------------------------------------------------------
-.386E+02 0.187E+03 0.595E+02 0.412E+02 -.206E+03 -.678E+02 -.252E+01 0.191E+02 0.827E+01 -.135E-03 -.150E-03 0.320E-03
-.443E+02 -.411E+02 0.134E+03 0.349E+02 0.366E+02 -.146E+03 0.941E+01 0.444E+01 0.123E+02 0.759E-03 0.421E-03 0.530E-03
0.176E+02 0.530E+02 -.143E+03 -.454E+01 -.549E+02 0.153E+03 -.131E+02 0.196E+01 -.101E+02 -.494E-03 -.380E-03 -.100E-03
0.105E+03 -.140E+03 0.439E+02 -.130E+03 0.132E+03 -.719E+02 0.244E+02 0.740E+01 0.280E+02 -.496E-03 0.481E-03 -.261E-04
0.114E+03 0.136E+03 -.670E+01 -.116E+03 -.138E+03 0.631E+01 0.259E+01 0.226E+01 0.362E+00 -.678E-03 -.673E-03 0.100E-03
-.164E+03 0.605E+02 0.253E+02 0.168E+03 -.614E+02 -.252E+02 -.368E+01 0.962E+00 -.156E+00 0.106E-02 -.101E-02 0.438E-03
0.845E+02 -.391E+02 -.146E+03 -.862E+02 0.408E+02 0.149E+03 0.180E+01 -.160E+01 -.306E+01 -.354E-03 0.919E-03 -.138E-03
-.328E+02 -.144E+03 0.477E+02 0.326E+02 0.148E+03 -.479E+02 0.220E+00 -.365E+01 0.183E+00 -.468E-04 0.165E-02 0.783E-04
0.101E+02 0.427E+02 -.262E+02 -.102E+02 -.453E+02 0.281E+02 0.683E-01 0.262E+01 -.179E+01 -.627E-04 -.556E-04 -.738E-05
0.445E+02 0.144E+02 0.275E+02 -.470E+02 -.143E+02 -.295E+02 0.245E+01 -.102E+00 0.199E+01 -.193E-04 -.563E-04 0.734E-04
-.328E+02 0.260E+02 0.350E+02 0.343E+02 -.275E+02 -.374E+02 -.148E+01 0.155E+01 0.239E+01 0.728E-04 -.837E-04 -.340E-05
-.433E+02 0.139E+01 -.298E+02 0.452E+02 -.897E+00 0.322E+02 -.191E+01 -.472E+00 -.243E+01 0.798E-04 -.362E-04 0.336E-04
0.486E+02 0.745E+00 -.201E+02 -.517E+02 -.120E+01 0.205E+02 0.315E+01 0.401E+00 -.453E+00 -.215E-04 0.266E-04 0.786E-05
-.114E+02 -.160E+02 -.465E+02 0.129E+02 0.169E+02 0.491E+02 -.153E+01 -.872E+00 -.262E+01 -.235E-04 0.642E-04 0.391E-04
0.273E+02 -.266E+02 0.233E+02 -.303E+02 0.276E+02 -.239E+02 0.298E+01 -.979E+00 0.515E+00 0.427E-04 0.839E-04 0.302E-04
-.256E+02 -.243E+02 0.305E+02 0.275E+02 0.255E+02 -.327E+02 -.188E+01 -.113E+01 0.221E+01 -.209E-04 0.838E-04 0.148E-04
-.243E+02 -.286E+02 -.245E+02 0.253E+02 0.296E+02 0.272E+02 -.961E+00 -.102E+01 -.267E+01 -.280E-04 0.713E-04 -.216E-04
-.491E+02 -.862E+02 -.157E+02 0.550E+02 0.932E+02 0.167E+02 -.555E+01 -.661E+01 -.949E+00 -.356E-03 -.299E-03 -.575E-04
-----------------------------------------------------------------------------------------------
-.145E+02 -.243E+02 -.320E+02 -.568E-13 -.284E-13 -.462E-13 0.145E+02 0.243E+02 0.320E+02 -.721E-03 0.105E-02 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67551 2.38429 4.79457 0.053833 0.057273 0.001482
5.39298 4.76589 3.74103 -0.003861 -0.058214 0.010175
3.30012 3.73633 6.67087 -0.047692 0.063365 0.055258
2.77271 6.32810 5.99408 -0.438975 -0.554507 0.094703
3.29419 2.42680 5.68162 0.001814 -0.010071 -0.030416
5.93438 3.33088 4.32181 0.004588 0.018884 -0.037342
2.63557 5.15852 7.16468 0.023078 0.103756 -0.152897
5.33256 6.41059 3.76150 0.085082 0.016075 0.011194
3.26095 1.19830 6.51804 0.000699 -0.005959 0.018540
2.13267 2.47931 4.75087 -0.019826 0.023575 0.015460
6.62184 2.61111 3.22055 0.012644 -0.016345 -0.003659
6.84530 3.56434 5.48348 -0.051409 0.025028 -0.037978
1.18077 4.96040 7.37803 -0.034064 -0.049474 0.031284
3.35816 5.57901 8.39701 -0.012433 -0.008499 0.010156
3.94528 6.87811 3.51059 -0.031936 -0.020733 -0.056212
6.23492 6.94829 2.70375 0.038652 0.001530 -0.001949
5.78786 6.91963 5.09570 -0.009578 0.014539 -0.013475
3.39510 7.04528 6.12241 0.429384 0.399776 0.085675
-----------------------------------------------------------------------------------
total drift: 0.005694 0.002935 0.005157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3809315030 eV
energy without entropy= -90.3973023968 energy(sigma->0) = -90.38638847
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.232 2.978 0.005 4.215
3 1.235 2.977 0.005 4.216
4 1.244 2.952 0.011 4.207
5 0.671 0.958 0.307 1.937
6 0.670 0.956 0.307 1.933
7 0.673 0.958 0.297 1.929
8 0.687 0.979 0.205 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.331
User time (sec): 160.455
System time (sec): 0.876
Elapsed time (sec): 161.493
Maximum memory used (kb): 886220.
Average memory used (kb): N/A
Minor page faults: 192144
Major page faults: 0
Voluntary context switches: 3291