iterations/neb0_image01_iter23_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:32:10
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 0.242 0.472- 6 1.64 5 1.65
2 0.555 0.476 0.367- 8 1.65 6 1.65
3 0.333 0.379 0.659- 7 1.64 5 1.65
4 0.271 0.645 0.625- 18 0.96 7 1.65
5 0.328 0.250 0.558- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.600 0.331 0.431- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.267 0.515 0.726- 13 1.48 14 1.50 3 1.64 4 1.65
8 0.529 0.639 0.372- 16 1.48 17 1.49 15 1.51 2 1.65
9 0.317 0.125 0.639- 5 1.49
10 0.214 0.262 0.462- 5 1.49
11 0.674 0.250 0.330- 6 1.49
12 0.685 0.350 0.553- 6 1.50
13 0.123 0.490 0.746- 7 1.48
14 0.342 0.534 0.854- 7 1.50
15 0.388 0.680 0.341- 8 1.51
16 0.614 0.705 0.270- 8 1.48
17 0.560 0.688 0.509- 8 1.49
18 0.342 0.710 0.616- 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)
0.468184560 0.242488230 0.471537090
0.555139670 0.476058210 0.367237390
0.332657430 0.379349940 0.659093460
0.270975390 0.645358430 0.624568060
0.328127510 0.249801500 0.557585970
0.600447360 0.330868330 0.431212830
0.267441110 0.514734140 0.725670120
0.529240280 0.638745040 0.372197170
0.317464780 0.125278830 0.638976460
0.213784770 0.262237850 0.462357440
0.673976180 0.250271650 0.329927980
0.684753390 0.350155150 0.553328330
0.122599100 0.490376350 0.746258250
0.341659580 0.534085300 0.854323340
0.387687190 0.679776800 0.340671330
0.614223060 0.704660360 0.270348520
0.559733540 0.688439200 0.509398280
0.341991240 0.709832650 0.616365950
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)
0.46818456 0.24248823 0.47153709
0.55513967 0.47605821 0.36723739
0.33265743 0.37934994 0.65909346
0.27097539 0.64535843 0.62456806
0.32812751 0.24980150 0.55758597
0.60044736 0.33086833 0.43121283
0.26744111 0.51473414 0.72567012
0.52924028 0.63874504 0.37219717
0.31746478 0.12527883 0.63897646
0.21378477 0.26223785 0.46235744
0.67397618 0.25027165 0.32992798
0.68475339 0.35015515 0.55332833
0.12259910 0.49037635 0.74625825
0.34165958 0.53408530 0.85432334
0.38768719 0.67977680 0.34067133
0.61422306 0.70466036 0.27034852
0.55973354 0.68843920 0.50939828
0.34199124 0.70983265 0.61636595
position of ions in cartesian coordinates (Angst):
4.68184560 2.42488230 4.71537090
5.55139670 4.76058210 3.67237390
3.32657430 3.79349940 6.59093460
2.70975390 6.45358430 6.24568060
3.28127510 2.49801500 5.57585970
6.00447360 3.30868330 4.31212830
2.67441110 5.14734140 7.25670120
5.29240280 6.38745040 3.72197170
3.17464780 1.25278830 6.38976460
2.13784770 2.62237850 4.62357440
6.73976180 2.50271650 3.29927980
6.84753390 3.50155150 5.53328330
1.22599100 4.90376350 7.46258250
3.41659580 5.34085300 8.54323340
3.87687190 6.79776800 3.40671330
6.14223060 7.04660360 2.70348520
5.59733540 6.88439200 5.09398280
3.41991240 7.09832650 6.16365950
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4062 (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) : 0.3656259E+03 (-0.1429413E+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 = 861.98663006
-Hartree energ DENC = -2657.38206670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80275726
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00042682
eigenvalues EBANDS = -271.50583172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.62588006 eV
energy without entropy = 365.62630688 energy(sigma->0) = 365.62602233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3629572E+03 (-0.3508114E+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 = 861.98663006
-Hartree energ DENC = -2657.38206670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80275726
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323576
eigenvalues EBANDS = -634.46672764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.66864672 eV
energy without entropy = 2.66541096 energy(sigma->0) = 2.66756813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9846769E+02 (-0.9813689E+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 = 861.98663006
-Hartree energ DENC = -2657.38206670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80275726
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02266061
eigenvalues EBANDS = -732.95384049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.79904128 eV
energy without entropy = -95.82170188 energy(sigma->0) = -95.80659481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4340313E+01 (-0.4330632E+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 = 861.98663006
-Hartree energ DENC = -2657.38206670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80275726
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03284128
eigenvalues EBANDS = -737.30433433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13935445 eV
energy without entropy = -100.17219573 energy(sigma->0) = -100.15030154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8515780E-01 (-0.8511239E-01)
number of electron 50.0000017 magnetization
augmentation part 2.6790322 magnetization
Broyden mixing:
rms(total) = 0.22150E+01 rms(broyden)= 0.22140E+01
rms(prec ) = 0.27264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2657.38206670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80275726
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03232360
eigenvalues EBANDS = -737.38897445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22451224 eV
energy without entropy = -100.25683585 energy(sigma->0) = -100.23528678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8623044E+01 (-0.3118697E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1152244 magnetization
Broyden mixing:
rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01
rms(prec ) = 0.12948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2760.17631600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56177297
PAW double counting = 3092.89289233 -3031.30823141
entropy T*S EENTRO = 0.02122355
eigenvalues EBANDS = -631.21459131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60146861 eV
energy without entropy = -91.62269216 energy(sigma->0) = -91.60854312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8034455E+00 (-0.1827600E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0279713 magnetization
Broyden mixing:
rms(total) = 0.48212E+00 rms(broyden)= 0.48205E+00
rms(prec ) = 0.58870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
1.1442 1.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2785.94316529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62736862
PAW double counting = 4692.61649057 -4631.14498934
entropy T*S EENTRO = 0.02023562
eigenvalues EBANDS = -606.59574451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79802308 eV
energy without entropy = -90.81825870 energy(sigma->0) = -90.80476828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3795596E+00 (-0.5576161E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0508649 magnetization
Broyden mixing:
rms(total) = 0.16866E+00 rms(broyden)= 0.16864E+00
rms(prec ) = 0.22932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.2031 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2800.72314889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85626421
PAW double counting = 5389.13997255 -5327.67038748
entropy T*S EENTRO = 0.01949709
eigenvalues EBANDS = -592.66244224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41846351 eV
energy without entropy = -90.43796060 energy(sigma->0) = -90.42496254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8571058E-01 (-0.1396226E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0541820 magnetization
Broyden mixing:
rms(total) = 0.43456E-01 rms(broyden)= 0.43433E-01
rms(prec ) = 0.85439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
2.3590 1.1081 1.1081 1.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2816.76411320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89285699
PAW double counting = 5692.40464511 -5630.99152885
entropy T*S EENTRO = 0.01934977
eigenvalues EBANDS = -577.51574399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33275293 eV
energy without entropy = -90.35210270 energy(sigma->0) = -90.33920285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5637874E-02 (-0.4465161E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0434591 magnetization
Broyden mixing:
rms(total) = 0.31565E-01 rms(broyden)= 0.31551E-01
rms(prec ) = 0.53965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.2454 2.2454 0.8993 1.1073 1.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2825.30356418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25310137
PAW double counting = 5725.54007702 -5664.14137722
entropy T*S EENTRO = 0.01935093
eigenvalues EBANDS = -569.31648423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32711505 eV
energy without entropy = -90.34646598 energy(sigma->0) = -90.33356536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3607179E-02 (-0.6437826E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0450060 magnetization
Broyden mixing:
rms(total) = 0.15555E-01 rms(broyden)= 0.15554E-01
rms(prec ) = 0.34053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
2.6479 1.9738 1.0690 1.0690 1.2103 1.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2826.45828918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21927989
PAW double counting = 5678.77379266 -5617.34584519
entropy T*S EENTRO = 0.01920843
eigenvalues EBANDS = -568.16065008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33072223 eV
energy without entropy = -90.34993066 energy(sigma->0) = -90.33712504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3475094E-02 (-0.7352540E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0498934 magnetization
Broyden mixing:
rms(total) = 0.12790E-01 rms(broyden)= 0.12779E-01
rms(prec ) = 0.23387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.6176 2.6176 0.9539 1.1290 1.1290 1.0922 1.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2828.74075021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28127780
PAW double counting = 5672.94817165 -5611.50535353
entropy T*S EENTRO = 0.01900784
eigenvalues EBANDS = -565.95833213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33419732 eV
energy without entropy = -90.35320517 energy(sigma->0) = -90.34053327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2810881E-02 (-0.1439747E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0487891 magnetization
Broyden mixing:
rms(total) = 0.74701E-02 rms(broyden)= 0.74691E-02
rms(prec ) = 0.14682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
3.3509 2.5160 2.0397 0.9335 1.0873 1.0873 1.0808 1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2829.74077162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27186684
PAW double counting = 5654.00705618 -5592.56142525
entropy T*S EENTRO = 0.01906053
eigenvalues EBANDS = -564.95457614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33700821 eV
energy without entropy = -90.35606873 energy(sigma->0) = -90.34336171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2905824E-02 (-0.1301345E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0475458 magnetization
Broyden mixing:
rms(total) = 0.54491E-02 rms(broyden)= 0.54461E-02
rms(prec ) = 0.90285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
4.3709 2.5086 2.3176 1.1366 1.1366 1.0454 0.9049 0.9998 0.9998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.15792665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30620675
PAW double counting = 5664.33801149 -5602.89264819
entropy T*S EENTRO = 0.01902187
eigenvalues EBANDS = -563.57436055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33991403 eV
energy without entropy = -90.35893590 energy(sigma->0) = -90.34625465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2202542E-02 (-0.3872771E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0464911 magnetization
Broyden mixing:
rms(total) = 0.42127E-02 rms(broyden)= 0.42114E-02
rms(prec ) = 0.63421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
5.0284 2.6344 2.3434 1.0582 1.0582 1.3858 1.0705 1.0705 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.69373979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31907594
PAW double counting = 5668.90191530 -5607.45961617
entropy T*S EENTRO = 0.01895637
eigenvalues EBANDS = -563.05048947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34211657 eV
energy without entropy = -90.36107294 energy(sigma->0) = -90.34843536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1291384E-02 (-0.5485830E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0481192 magnetization
Broyden mixing:
rms(total) = 0.28840E-02 rms(broyden)= 0.28805E-02
rms(prec ) = 0.42346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8530
5.8510 2.9456 2.5850 1.7748 1.0183 1.0183 1.1352 1.1352 1.0758 0.9645
0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.65204658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30667713
PAW double counting = 5664.34718589 -5602.90096004
entropy T*S EENTRO = 0.01890941
eigenvalues EBANDS = -563.08495502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34340796 eV
energy without entropy = -90.36231737 energy(sigma->0) = -90.34971109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8270479E-03 (-0.1180547E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0483177 magnetization
Broyden mixing:
rms(total) = 0.22644E-02 rms(broyden)= 0.22641E-02
rms(prec ) = 0.29460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8531
6.4569 2.9962 2.4193 2.1681 1.0173 1.0173 1.1086 1.1086 1.0525 1.0525
0.9623 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.71047063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30512437
PAW double counting = 5665.41987669 -5603.97337397
entropy T*S EENTRO = 0.01891925
eigenvalues EBANDS = -563.02609197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34423500 eV
energy without entropy = -90.36315426 energy(sigma->0) = -90.35054142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2259394E-03 (-0.5485357E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0481236 magnetization
Broyden mixing:
rms(total) = 0.10890E-02 rms(broyden)= 0.10883E-02
rms(prec ) = 0.14878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
6.7408 3.4044 2.4115 2.4115 1.5516 1.0379 1.0379 1.1291 1.1291 1.0586
1.0586 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.67300828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30245426
PAW double counting = 5665.27761168 -5603.83097076
entropy T*S EENTRO = 0.01891701
eigenvalues EBANDS = -563.06124611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34446094 eV
energy without entropy = -90.36337796 energy(sigma->0) = -90.35076662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2060214E-03 (-0.3571055E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0477626 magnetization
Broyden mixing:
rms(total) = 0.39210E-03 rms(broyden)= 0.39107E-03
rms(prec ) = 0.57186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9322
7.2863 4.0251 2.6477 2.3131 1.7352 1.0133 1.0133 1.0784 1.0784 1.0663
1.0663 0.9762 0.8759 0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.69373101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30402837
PAW double counting = 5667.22722887 -5605.78107903
entropy T*S EENTRO = 0.01890405
eigenvalues EBANDS = -563.04179946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34466697 eV
energy without entropy = -90.36357101 energy(sigma->0) = -90.35096831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4184027E-04 (-0.4741919E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0476909 magnetization
Broyden mixing:
rms(total) = 0.56141E-03 rms(broyden)= 0.56130E-03
rms(prec ) = 0.69928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
7.4943 4.2160 2.6116 2.1977 2.1977 1.0561 1.0561 1.1491 1.1491 1.1883
1.1883 0.9477 0.9477 0.9871 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.69891292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30445347
PAW double counting = 5667.44288861 -5605.99689873
entropy T*S EENTRO = 0.01890760
eigenvalues EBANDS = -563.03692809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34470881 eV
energy without entropy = -90.36361640 energy(sigma->0) = -90.35101134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.4090489E-04 (-0.5788093E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0476636 magnetization
Broyden mixing:
rms(total) = 0.49325E-03 rms(broyden)= 0.49318E-03
rms(prec ) = 0.62397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
7.6556 4.4740 2.5609 2.5609 2.2154 1.5908 1.0255 1.0255 1.1099 1.1099
1.0628 1.0628 0.9811 0.9811 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.69778836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30470791
PAW double counting = 5666.73814917 -5605.29233708
entropy T*S EENTRO = 0.01891300
eigenvalues EBANDS = -563.03817560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34474971 eV
energy without entropy = -90.36366271 energy(sigma->0) = -90.35105404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1264101E-04 (-0.3569579E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0477330 magnetization
Broyden mixing:
rms(total) = 0.30573E-03 rms(broyden)= 0.30564E-03
rms(prec ) = 0.38671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.7001 4.5714 2.7738 2.7738 2.1436 1.7900 1.0979 1.0979 1.0737 1.0737
1.1027 1.1027 1.0115 1.0115 0.8931 0.8931 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.68122688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30378366
PAW double counting = 5666.10817598 -5604.66216460
entropy T*S EENTRO = 0.01890788
eigenvalues EBANDS = -563.05401965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34476235 eV
energy without entropy = -90.36367023 energy(sigma->0) = -90.35106498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3355060E-05 (-0.5124376E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0477330 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.98663006
-Hartree energ DENC = -2831.67508207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30338650
PAW double counting = 5665.93875333 -5604.49262944
entropy T*S EENTRO = 0.01890044
eigenvalues EBANDS = -563.05987571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34476571 eV
energy without entropy = -90.36366615 energy(sigma->0) = -90.35106585
--------------------------------------------------------------------------------------------------------
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 -79.6532 2 -79.7354 3 -79.6446 4 -79.6716 5 -93.1534
6 -93.1384 7 -92.9937 8 -92.8391 9 -39.6941 10 -39.6665
11 -39.6207 12 -39.5944 13 -39.5014 14 -39.5894 15 -39.6316
16 -39.7618 17 -39.8832 18 -44.0807
E-fermi : -5.7779 XC(G=0): -2.6571 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1935 2.00000
2 -24.0068 2.00000
3 -23.6500 2.00000
4 -23.3225 2.00000
5 -14.0940 2.00000
6 -13.5074 2.00000
7 -12.7063 2.00000
8 -11.6430 2.00000
9 -10.5550 2.00000
10 -9.7846 2.00000
11 -9.4248 2.00000
12 -9.2621 2.00000
13 -8.9767 2.00000
14 -8.5551 2.00000
15 -8.4483 2.00000
16 -8.1765 2.00000
17 -7.8998 2.00000
18 -7.6302 2.00000
19 -7.0996 2.00000
20 -6.9140 2.00000
21 -6.7394 2.00000
22 -6.5260 2.00000
23 -6.3206 2.00085
24 -6.1464 2.02569
25 -5.9355 1.97382
26 -0.0478 0.00000
27 0.0360 0.00000
28 0.5392 0.00000
29 0.6475 0.00000
30 0.7116 0.00000
31 1.1677 0.00000
32 1.3370 0.00000
33 1.5338 0.00000
34 1.6304 0.00000
35 1.7379 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1940 2.00000
2 -24.0074 2.00000
3 -23.6504 2.00000
4 -23.3230 2.00000
5 -14.0943 2.00000
6 -13.5077 2.00000
7 -12.7068 2.00000
8 -11.6435 2.00000
9 -10.5546 2.00000
10 -9.7842 2.00000
11 -9.4273 2.00000
12 -9.2626 2.00000
13 -8.9766 2.00000
14 -8.5555 2.00000
15 -8.4478 2.00000
16 -8.1767 2.00000
17 -7.9011 2.00000
18 -7.6308 2.00000
19 -7.1019 2.00000
20 -6.9156 2.00000
21 -6.7402 2.00000
22 -6.5272 2.00000
23 -6.3223 2.00081
24 -6.1416 2.02745
25 -5.9402 1.98604
26 -0.0319 0.00000
27 0.1616 0.00000
28 0.5677 0.00000
29 0.6626 0.00000
30 0.7624 0.00000
31 0.9516 0.00000
32 1.2891 0.00000
33 1.4403 0.00000
34 1.6428 0.00000
35 1.6976 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1940 2.00000
2 -24.0074 2.00000
3 -23.6504 2.00000
4 -23.3230 2.00000
5 -14.0936 2.00000
6 -13.5074 2.00000
7 -12.7086 2.00000
8 -11.6437 2.00000
9 -10.5521 2.00000
10 -9.7847 2.00000
11 -9.4253 2.00000
12 -9.2644 2.00000
13 -8.9763 2.00000
14 -8.5547 2.00000
15 -8.4530 2.00000
16 -8.1778 2.00000
17 -7.9032 2.00000
18 -7.6299 2.00000
19 -7.0992 2.00000
20 -6.9155 2.00000
21 -6.7364 2.00000
22 -6.5303 2.00000
23 -6.3182 2.00090
24 -6.1471 2.02545
25 -5.9302 1.95924
26 -0.0373 0.00000
27 0.0616 0.00000
28 0.4825 0.00000
29 0.6558 0.00000
30 0.9089 0.00000
31 0.9840 0.00000
32 1.1634 0.00000
33 1.4665 0.00000
34 1.5567 0.00000
35 1.7247 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1940 2.00000
2 -24.0073 2.00000
3 -23.6504 2.00000
4 -23.3229 2.00000
5 -14.0944 2.00000
6 -13.5075 2.00000
7 -12.7068 2.00000
8 -11.6438 2.00000
9 -10.5547 2.00000
10 -9.7852 2.00000
11 -9.4261 2.00000
12 -9.2630 2.00000
13 -8.9761 2.00000
14 -8.5539 2.00000
15 -8.4488 2.00000
16 -8.1783 2.00000
17 -7.9006 2.00000
18 -7.6309 2.00000
19 -7.1017 2.00000
20 -6.9128 2.00000
21 -6.7393 2.00000
22 -6.5267 2.00000
23 -6.3225 2.00081
24 -6.1477 2.02524
25 -5.9366 1.97685
26 -0.0313 0.00000
27 0.1723 0.00000
28 0.4587 0.00000
29 0.6963 0.00000
30 0.7516 0.00000
31 1.0287 0.00000
32 1.2450 0.00000
33 1.4180 0.00000
34 1.6328 0.00000
35 1.6891 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1940 2.00000
2 -24.0073 2.00000
3 -23.6505 2.00000
4 -23.3229 2.00000
5 -14.0936 2.00000
6 -13.5074 2.00000
7 -12.7087 2.00000
8 -11.6435 2.00000
9 -10.5514 2.00000
10 -9.7840 2.00000
11 -9.4273 2.00000
12 -9.2645 2.00000
13 -8.9758 2.00000
14 -8.5545 2.00000
15 -8.4522 2.00000
16 -8.1773 2.00000
17 -7.9039 2.00000
18 -7.6298 2.00000
19 -7.1009 2.00000
20 -6.9162 2.00000
21 -6.7364 2.00000
22 -6.5309 2.00000
23 -6.3193 2.00087
24 -6.1413 2.02756
25 -5.9343 1.97076
26 -0.0231 0.00000
27 0.1419 0.00000
28 0.5732 0.00000
29 0.7052 0.00000
30 0.8558 0.00000
31 1.0137 0.00000
32 1.2041 0.00000
33 1.2892 0.00000
34 1.5484 0.00000
35 1.5819 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1938 2.00000
2 -24.0073 2.00000
3 -23.6504 2.00000
4 -23.3231 2.00000
5 -14.0937 2.00000
6 -13.5072 2.00000
7 -12.7088 2.00000
8 -11.6439 2.00000
9 -10.5516 2.00000
10 -9.7851 2.00000
11 -9.4260 2.00000
12 -9.2649 2.00000
13 -8.9752 2.00000
14 -8.5530 2.00000
15 -8.4532 2.00000
16 -8.1788 2.00000
17 -7.9035 2.00000
18 -7.6302 2.00000
19 -7.1004 2.00000
20 -6.9136 2.00000
21 -6.7355 2.00000
22 -6.5304 2.00000
23 -6.3194 2.00087
24 -6.1474 2.02534
25 -5.9301 1.95885
26 0.0199 0.00000
27 0.1127 0.00000
28 0.4817 0.00000
29 0.6906 0.00000
30 0.8304 0.00000
31 1.0157 0.00000
32 1.1402 0.00000
33 1.3565 0.00000
34 1.5084 0.00000
35 1.7258 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1938 2.00000
2 -24.0074 2.00000
3 -23.6504 2.00000
4 -23.3231 2.00000
5 -14.0943 2.00000
6 -13.5075 2.00000
7 -12.7069 2.00000
8 -11.6437 2.00000
9 -10.5539 2.00000
10 -9.7845 2.00000
11 -9.4280 2.00000
12 -9.2632 2.00000
13 -8.9756 2.00000
14 -8.5538 2.00000
15 -8.4480 2.00000
16 -8.1778 2.00000
17 -7.9013 2.00000
18 -7.6309 2.00000
19 -7.1032 2.00000
20 -6.9136 2.00000
21 -6.7391 2.00000
22 -6.5276 2.00000
23 -6.3236 2.00079
24 -6.1419 2.02735
25 -5.9404 1.98653
26 -0.0204 0.00000
27 0.2599 0.00000
28 0.6090 0.00000
29 0.6584 0.00000
30 0.8486 0.00000
31 0.9708 0.00000
32 1.1928 0.00000
33 1.2836 0.00000
34 1.4488 0.00000
35 1.5807 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1935 2.00000
2 -24.0069 2.00000
3 -23.6500 2.00000
4 -23.3226 2.00000
5 -14.0935 2.00000
6 -13.5070 2.00000
7 -12.7085 2.00000
8 -11.6434 2.00000
9 -10.5507 2.00000
10 -9.7840 2.00000
11 -9.4277 2.00000
12 -9.2647 2.00000
13 -8.9743 2.00000
14 -8.5523 2.00000
15 -8.4519 2.00000
16 -8.1780 2.00000
17 -7.9038 2.00000
18 -7.6295 2.00000
19 -7.1015 2.00000
20 -6.9138 2.00000
21 -6.7348 2.00000
22 -6.5309 2.00000
23 -6.3200 2.00086
24 -6.1411 2.02764
25 -5.9338 1.96943
26 0.0235 0.00000
27 0.1882 0.00000
28 0.5765 0.00000
29 0.6351 0.00000
30 0.9477 0.00000
31 1.1099 0.00000
32 1.1657 0.00000
33 1.3149 0.00000
34 1.5248 0.00000
35 1.5482 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
13.673 -16.753 -0.045 -0.022 0.004 0.057 0.027 -0.005
-16.753 20.556 0.058 0.028 -0.005 -0.073 -0.035 0.006
-0.045 0.058 -10.242 0.011 -0.037 12.651 -0.014 0.049
-0.022 0.028 0.011 -10.243 0.059 -0.014 12.651 -0.079
0.004 -0.005 -0.037 0.059 -10.340 0.049 -0.079 12.782
0.057 -0.073 12.651 -0.014 0.049 -15.545 0.019 -0.066
0.027 -0.035 -0.014 12.651 -0.079 0.019 -15.546 0.106
-0.005 0.006 0.049 -0.079 12.782 -0.066 0.106 -15.721
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.159 0.074 -0.010 0.064 0.030 -0.004
0.572 0.140 0.148 0.071 -0.012 0.029 0.014 -0.002
0.159 0.148 2.269 -0.018 0.072 0.281 -0.014 0.050
0.074 0.071 -0.018 2.284 -0.118 -0.014 0.284 -0.081
-0.010 -0.012 0.072 -0.118 2.464 0.050 -0.082 0.415
0.064 0.029 0.281 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.004 -0.002 0.050 -0.081 0.415 0.014 -0.023 0.078
------------------------ 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 -17.61783 993.91979 -114.31736 -61.70106 -30.91968 -577.95191
Hartree 726.36482 1404.25535 701.08318 -60.01818 -12.66606 -421.38687
E(xc) -204.08599 -203.28796 -204.34596 0.07905 -0.02728 -0.29573
Local -1288.57154 -2946.91339 -1183.26918 130.70367 40.96807 987.49293
n-local 16.21784 15.85660 15.70004 -0.23978 -0.90781 -0.05948
augment 7.33305 6.34454 8.35296 -0.58854 0.25554 0.41651
Kinetic 749.89999 717.73073 765.72784 -7.09434 3.91690 11.05208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9266019 -4.5612742 -3.5354285 1.1408277 0.6196747 -0.7324712
in kB -4.6889353 -7.3079701 -5.6643833 1.8278082 0.9928288 -1.1735488
external PRESSURE = -5.8870962 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.183E+03 0.634E+02 0.308E+02 -.201E+03 -.723E+02 -.166E+01 0.186E+02 0.899E+01 -.132E-04 -.177E-03 0.376E-03
-.634E+02 -.432E+02 0.132E+03 0.600E+02 0.389E+02 -.146E+03 0.338E+01 0.418E+01 0.137E+02 0.567E-03 0.433E-03 0.550E-03
0.141E+02 0.486E+02 -.123E+03 -.709E+00 -.499E+02 0.130E+03 -.133E+02 0.115E+01 -.759E+01 -.449E-03 -.364E-03 0.888E-04
0.104E+03 -.150E+03 0.181E+02 -.136E+03 0.148E+03 -.347E+02 0.309E+02 0.140E+01 0.168E+02 -.575E-03 0.629E-03 0.190E-03
0.118E+03 0.130E+03 0.563E+00 -.121E+03 -.132E+03 -.968E+00 0.273E+01 0.217E+01 0.464E+00 -.538E-03 -.623E-03 0.859E-04
-.163E+03 0.599E+02 0.183E+02 0.166E+03 -.620E+02 -.172E+02 -.342E+01 0.219E+01 -.112E+01 0.972E-03 -.139E-02 0.719E-03
0.731E+02 -.279E+02 -.147E+03 -.754E+02 0.281E+02 0.151E+03 0.221E+01 -.214E+00 -.322E+01 -.406E-03 0.971E-03 0.571E-04
-.163E+02 -.141E+03 0.449E+02 0.162E+02 0.145E+03 -.449E+02 -.150E+00 -.421E+01 -.339E-01 -.234E-03 0.201E-02 0.955E-04
0.125E+02 0.425E+02 -.244E+02 -.127E+02 -.451E+02 0.261E+02 0.227E+00 0.263E+01 -.173E+01 -.557E-04 -.574E-04 0.138E-04
0.440E+02 0.117E+02 0.287E+02 -.463E+02 -.115E+02 -.307E+02 0.240E+01 -.259E+00 0.201E+01 -.246E-04 -.552E-04 0.752E-04
-.337E+02 0.277E+02 0.316E+02 0.352E+02 -.293E+02 -.338E+02 -.157E+01 0.176E+01 0.215E+01 0.638E-04 -.944E-04 0.145E-04
-.414E+02 0.240E+01 -.317E+02 0.431E+02 -.190E+01 0.342E+02 -.176E+01 -.361E+00 -.255E+01 0.625E-04 -.508E-04 0.484E-04
0.484E+02 0.329E+01 -.204E+02 -.516E+02 -.379E+01 0.209E+02 0.313E+01 0.513E+00 -.435E+00 -.174E-04 0.386E-04 0.220E-04
-.123E+02 -.965E+01 -.464E+02 0.137E+02 0.101E+02 0.490E+02 -.153E+01 -.349E+00 -.268E+01 -.266E-04 0.543E-04 0.422E-04
0.290E+02 -.236E+02 0.226E+02 -.317E+02 0.242E+02 -.232E+02 0.285E+01 -.871E+00 0.636E+00 0.425E-04 0.101E-03 0.125E-04
-.236E+02 -.268E+02 0.295E+02 0.256E+02 0.283E+02 -.317E+02 -.179E+01 -.142E+01 0.221E+01 -.321E-04 0.101E-03 0.716E-05
-.207E+02 -.290E+02 -.246E+02 0.214E+02 0.301E+02 0.275E+02 -.665E+00 -.101E+01 -.280E+01 -.228E-04 0.948E-04 -.353E-05
-.561E+02 -.786E+02 0.230E+01 0.626E+02 0.845E+02 -.310E+01 -.614E+01 -.587E+01 0.907E+00 -.377E-03 -.234E-03 0.747E-04
-----------------------------------------------------------------------------------------------
-.158E+02 -.200E+02 -.257E+02 -.568E-13 -.142E-13 0.560E-13 0.158E+02 0.200E+02 0.257E+02 -.106E-02 0.138E-02 0.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68185 2.42488 4.71537 -0.196838 -0.041205 0.080066
5.55140 4.76058 3.67237 0.025220 -0.186484 0.035914
3.32657 3.79350 6.59093 0.077739 -0.164000 -0.197817
2.70975 6.45358 6.24568 -0.328136 -0.273869 0.103564
3.28128 2.49801 5.57586 0.041398 0.142422 0.058428
6.00447 3.30868 4.31213 0.034537 0.114629 -0.028149
2.67441 5.14734 7.25670 -0.080251 0.033237 0.066853
5.29240 6.38745 3.72197 -0.279278 0.013304 -0.070763
3.17465 1.25279 6.38976 0.021199 0.052907 -0.040044
2.13785 2.62238 4.62357 0.042400 0.004459 0.043764
6.73976 2.50272 3.29928 -0.046820 0.162758 -0.055009
6.84753 3.50155 5.53328 -0.075930 0.133374 -0.088652
1.22599 4.90376 7.46258 -0.048106 0.020913 0.050395
3.41660 5.34085 8.54323 -0.044184 0.149748 -0.175920
3.87687 6.79777 3.40671 0.176949 -0.324746 0.056749
6.14223 7.04660 2.70349 0.225592 0.045677 -0.023129
5.59734 6.88439 5.09398 0.100807 0.094512 0.079648
3.41991 7.09833 6.16366 0.353703 0.022362 0.104100
-----------------------------------------------------------------------------------
total drift: -0.014932 0.013155 0.023431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3447657063 eV
energy without entropy= -90.3636661476 energy(sigma->0) = -90.35106585
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.974 0.004 4.209
3 1.234 2.976 0.004 4.215
4 1.241 2.957 0.010 4.207
5 0.670 0.951 0.303 1.924
6 0.669 0.950 0.303 1.922
7 0.671 0.956 0.302 1.928
8 0.685 0.976 0.204 1.865
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.151
15 0.149 0.001 0.000 0.149
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.72 1.14 26.01
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 146.623
User time (sec): 145.359
System time (sec): 1.264
Elapsed time (sec): 146.722
Maximum memory used (kb): 888948.
Average memory used (kb): N/A
Minor page faults: 172017
Major page faults: 0
Voluntary context switches: 2121