iterations/neb0_image07_iter239_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 07:39:28
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 0.476 0.222 0.499- 6 1.64 5 1.64
2 0.592 0.456 0.429- 8 1.64 6 1.64
3 0.311 0.351 0.671- 7 1.64 5 1.65
4 0.349 0.554 0.500- 7 1.63 8 1.68
5 0.336 0.213 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.296 0.455- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.291 0.512 0.646- 13 1.48 14 1.49 4 1.63 3 1.64
8 0.497 0.590 0.430- 16 1.48 17 1.49 2 1.64 4 1.68
9 0.343 0.100 0.680- 5 1.48
10 0.225 0.195 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.718 0.283 0.562- 6 1.49
13 0.147 0.547 0.645- 7 1.48
14 0.366 0.580 0.755- 7 1.49
15 0.340 0.932 0.507- 18 0.75
16 0.470 0.633 0.291- 8 1.48
17 0.563 0.695 0.513- 8 1.49
18 0.310 0.879 0.550- 15 0.75
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)
0.476476390 0.222040300 0.499461580
0.592468220 0.456363460 0.428849060
0.311355180 0.350808410 0.671025880
0.348990160 0.554475570 0.500173290
0.336092530 0.213361910 0.583813320
0.615794120 0.296088100 0.454889070
0.290943520 0.511993040 0.646103460
0.497145610 0.589529340 0.429924930
0.342850670 0.100477950 0.679813830
0.224994930 0.194920440 0.485748450
0.659935090 0.233010800 0.328005000
0.717656790 0.282980330 0.562484440
0.147337770 0.547474110 0.645171110
0.365898920 0.579977360 0.754913790
0.339516640 0.932321440 0.506994960
0.469506440 0.633060410 0.291183670
0.562818260 0.694897250 0.512626550
0.310304600 0.878737600 0.549875320
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)
0.47647639 0.22204030 0.49946158
0.59246822 0.45636346 0.42884906
0.31135518 0.35080841 0.67102588
0.34899016 0.55447557 0.50017329
0.33609253 0.21336191 0.58381332
0.61579412 0.29608810 0.45488907
0.29094352 0.51199304 0.64610346
0.49714561 0.58952934 0.42992493
0.34285067 0.10047795 0.67981383
0.22499493 0.19492044 0.48574845
0.65993509 0.23301080 0.32800500
0.71765679 0.28298033 0.56248444
0.14733777 0.54747411 0.64517111
0.36589892 0.57997736 0.75491379
0.33951664 0.93232144 0.50699496
0.46950644 0.63306041 0.29118367
0.56281826 0.69489725 0.51262655
0.31030460 0.87873760 0.54987532
position of ions in cartesian coordinates (Angst):
4.76476390 2.22040300 4.99461580
5.92468220 4.56363460 4.28849060
3.11355180 3.50808410 6.71025880
3.48990160 5.54475570 5.00173290
3.36092530 2.13361910 5.83813320
6.15794120 2.96088100 4.54889070
2.90943520 5.11993040 6.46103460
4.97145610 5.89529340 4.29924930
3.42850670 1.00477950 6.79813830
2.24994930 1.94920440 4.85748450
6.59935090 2.33010800 3.28005000
7.17656790 2.82980330 5.62484440
1.47337770 5.47474110 6.45171110
3.65898920 5.79977360 7.54913790
3.39516640 9.32321440 5.06994960
4.69506440 6.33060410 2.91183670
5.62818260 6.94897250 5.12626550
3.10304600 8.78737600 5.49875320
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3718379E+03 (-0.1432647E+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 = 1098.33110902
-Hartree energ DENC = -2889.00195681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17977080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00538405
eigenvalues EBANDS = -270.39045650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.83790044 eV
energy without entropy = 371.84328449 energy(sigma->0) = 371.83969512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3679919E+03 (-0.3560979E+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 = 1098.33110902
-Hartree energ DENC = -2889.00195681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17977080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00758499
eigenvalues EBANDS = -638.39528634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.84603964 eV
energy without entropy = 3.83845465 energy(sigma->0) = 3.84351131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1005012E+03 (-0.1001530E+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 = 1098.33110902
-Hartree energ DENC = -2889.00195681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17977080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01502147
eigenvalues EBANDS = -738.90390789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65514543 eV
energy without entropy = -96.67016690 energy(sigma->0) = -96.66015259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4503080E+01 (-0.4491882E+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 = 1098.33110902
-Hartree energ DENC = -2889.00195681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17977080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835365
eigenvalues EBANDS = -743.41032033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15822569 eV
energy without entropy = -101.17657934 energy(sigma->0) = -101.16434357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8909867E-01 (-0.8904267E-01)
number of electron 50.0000146 magnetization
augmentation part 2.6980627 magnetization
Broyden mixing:
rms(total) = 0.22737E+01 rms(broyden)= 0.22728E+01
rms(prec ) = 0.27761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -2889.00195681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17977080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01806556
eigenvalues EBANDS = -743.49913091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24732436 eV
energy without entropy = -101.26538991 energy(sigma->0) = -101.25334621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8661717E+01 (-0.3081494E+01)
number of electron 50.0000124 magnetization
augmentation part 2.1298208 magnetization
Broyden mixing:
rms(total) = 0.11906E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -2990.88773967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00487759
PAW double counting = 3161.25486962 -3099.64582494
entropy T*S EENTRO = 0.02138382
eigenvalues EBANDS = -638.29943381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58560719 eV
energy without entropy = -92.60699100 energy(sigma->0) = -92.59273513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8617404E+00 (-0.1745274E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0433464 magnetization
Broyden mixing:
rms(total) = 0.48059E+00 rms(broyden)= 0.48053E+00
rms(prec ) = 0.58433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.1152 1.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3017.51705683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18554447
PAW double counting = 4886.90381139 -4825.42161810
entropy T*S EENTRO = 0.01994352
eigenvalues EBANDS = -612.86075140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72386675 eV
energy without entropy = -91.74381027 energy(sigma->0) = -91.73051459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3759107E+00 (-0.5439137E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0628768 magnetization
Broyden mixing:
rms(total) = 0.16236E+00 rms(broyden)= 0.16235E+00
rms(prec ) = 0.22155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1932 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3033.16725983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48095785
PAW double counting = 5662.69613685 -5601.22558770
entropy T*S EENTRO = 0.01784476
eigenvalues EBANDS = -598.11630815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34795600 eV
energy without entropy = -91.36580076 energy(sigma->0) = -91.35390425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8220249E-01 (-0.1295107E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0645989 magnetization
Broyden mixing:
rms(total) = 0.42090E-01 rms(broyden)= 0.42069E-01
rms(prec ) = 0.85271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
2.4333 1.0963 1.0963 1.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3048.94622286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47965857
PAW double counting = 5963.07210441 -5901.65635424
entropy T*S EENTRO = 0.01755293
eigenvalues EBANDS = -583.19875253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26575351 eV
energy without entropy = -91.28330644 energy(sigma->0) = -91.27160449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9257080E-02 (-0.4036226E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0548432 magnetization
Broyden mixing:
rms(total) = 0.28874E-01 rms(broyden)= 0.28863E-01
rms(prec ) = 0.52625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
2.5113 2.5113 0.9609 1.1665 1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3058.58967370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85583610
PAW double counting = 5977.66274739 -5916.26022680
entropy T*S EENTRO = 0.01820878
eigenvalues EBANDS = -573.90964841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25649643 eV
energy without entropy = -91.27470521 energy(sigma->0) = -91.26256602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4604571E-02 (-0.1261343E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0620177 magnetization
Broyden mixing:
rms(total) = 0.15622E-01 rms(broyden)= 0.15613E-01
rms(prec ) = 0.30325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6222
2.7302 2.1100 1.6169 0.9588 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3060.33438622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77599916
PAW double counting = 5893.23371809 -5831.78403599
entropy T*S EENTRO = 0.01839834
eigenvalues EBANDS = -572.13705460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26110100 eV
energy without entropy = -91.27949934 energy(sigma->0) = -91.26723378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2689554E-02 (-0.2292030E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0609669 magnetization
Broyden mixing:
rms(total) = 0.92817E-02 rms(broyden)= 0.92811E-02
rms(prec ) = 0.18862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8152
3.7276 2.5407 2.1226 1.1585 1.1585 0.9453 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3063.04105524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87638570
PAW double counting = 5918.50462896 -5857.05700707
entropy T*S EENTRO = 0.01826017
eigenvalues EBANDS = -569.53126328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26379056 eV
energy without entropy = -91.28205072 energy(sigma->0) = -91.26987728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4091035E-02 (-0.2177034E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0590561 magnetization
Broyden mixing:
rms(total) = 0.56446E-02 rms(broyden)= 0.56411E-02
rms(prec ) = 0.98330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
3.7603 2.3242 2.3242 0.9464 1.1242 1.1242 1.0558 1.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.04060151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89943584
PAW double counting = 5917.77691000 -5856.32648741
entropy T*S EENTRO = 0.01821189
eigenvalues EBANDS = -567.56161062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26788159 eV
energy without entropy = -91.28609348 energy(sigma->0) = -91.27395222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2117061E-02 (-0.5739950E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0603489 magnetization
Broyden mixing:
rms(total) = 0.34401E-02 rms(broyden)= 0.34382E-02
rms(prec ) = 0.66174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
5.3132 2.4934 2.4699 1.3781 0.9314 1.1441 1.1441 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.16859072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89140902
PAW double counting = 5916.21570272 -5854.76426761
entropy T*S EENTRO = 0.01840676
eigenvalues EBANDS = -567.42891903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26999865 eV
energy without entropy = -91.28840541 energy(sigma->0) = -91.27613424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2637251E-02 (-0.5381402E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0593368 magnetization
Broyden mixing:
rms(total) = 0.35408E-02 rms(broyden)= 0.35387E-02
rms(prec ) = 0.51178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
5.8765 2.7423 2.0606 2.0606 1.1316 1.1316 0.9437 0.9437 0.9962 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.62846520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89752740
PAW double counting = 5921.47280282 -5860.02553050
entropy T*S EENTRO = 0.01845693
eigenvalues EBANDS = -566.97368756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27263590 eV
energy without entropy = -91.29109283 energy(sigma->0) = -91.27878821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7856351E-03 (-0.1613421E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0596665 magnetization
Broyden mixing:
rms(total) = 0.99762E-03 rms(broyden)= 0.99594E-03
rms(prec ) = 0.21609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9862
6.7507 3.0709 2.5251 1.9549 1.1461 1.1461 1.1606 0.9575 0.9911 1.0725
1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.56300070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88907872
PAW double counting = 5918.13589622 -5856.68685221
entropy T*S EENTRO = 0.01833920
eigenvalues EBANDS = -567.03314298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27342154 eV
energy without entropy = -91.29176073 energy(sigma->0) = -91.27953460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.8512428E-03 (-0.1385763E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0594834 magnetization
Broyden mixing:
rms(total) = 0.16508E-02 rms(broyden)= 0.16500E-02
rms(prec ) = 0.21696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9785
7.0372 3.4434 2.5056 2.1918 1.5227 1.1261 1.1261 0.9260 0.9634 0.9634
0.9684 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.58068992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88984544
PAW double counting = 5919.80008270 -5858.35097171
entropy T*S EENTRO = 0.01828163
eigenvalues EBANDS = -567.01708113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27427278 eV
energy without entropy = -91.29255441 energy(sigma->0) = -91.28036666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2151897E-03 (-0.1629652E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0596262 magnetization
Broyden mixing:
rms(total) = 0.11903E-02 rms(broyden)= 0.11902E-02
rms(prec ) = 0.15382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0540
7.3453 3.9764 2.5077 2.5077 1.8889 1.0937 1.0937 1.1462 1.1462 1.0603
1.0603 0.9375 0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.52541608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88628220
PAW double counting = 5917.85759400 -5856.40761832
entropy T*S EENTRO = 0.01829746
eigenvalues EBANDS = -567.06988744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27448797 eV
energy without entropy = -91.29278542 energy(sigma->0) = -91.28058712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1422265E-03 (-0.5429177E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0595090 magnetization
Broyden mixing:
rms(total) = 0.63760E-03 rms(broyden)= 0.63627E-03
rms(prec ) = 0.83599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0437
7.5741 4.3865 2.5451 2.5451 1.9430 1.0935 1.0935 1.1534 1.1534 1.2960
1.0198 1.0198 0.9442 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.52314963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88674753
PAW double counting = 5917.96628193 -5856.51646088
entropy T*S EENTRO = 0.01834391
eigenvalues EBANDS = -567.07265327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27463020 eV
energy without entropy = -91.29297410 energy(sigma->0) = -91.28074483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3085495E-04 (-0.5241094E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0595026 magnetization
Broyden mixing:
rms(total) = 0.33953E-03 rms(broyden)= 0.33944E-03
rms(prec ) = 0.42967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0116
7.7676 4.4797 2.7283 2.4293 1.9388 1.1051 1.1051 1.1546 1.1546 1.1941
1.1941 1.1095 0.9020 0.9557 0.9557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.52888345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88725298
PAW double counting = 5918.16350819 -5856.71386039
entropy T*S EENTRO = 0.01832293
eigenvalues EBANDS = -567.06726153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27466105 eV
energy without entropy = -91.29298398 energy(sigma->0) = -91.28076869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1204564E-04 (-0.2880778E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0594782 magnetization
Broyden mixing:
rms(total) = 0.15288E-03 rms(broyden)= 0.15276E-03
rms(prec ) = 0.20955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0202
7.8925 4.7945 2.8203 2.5463 1.9293 1.8077 1.1226 1.1226 1.1870 1.1870
1.1234 1.1234 0.9389 0.9389 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.53325761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88748389
PAW double counting = 5918.11595015 -5856.66641084
entropy T*S EENTRO = 0.01832085
eigenvalues EBANDS = -567.06301975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27467310 eV
energy without entropy = -91.29299394 energy(sigma->0) = -91.28078005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1096671E-04 (-0.1608504E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0594879 magnetization
Broyden mixing:
rms(total) = 0.57522E-04 rms(broyden)= 0.57382E-04
rms(prec ) = 0.79258E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0328
8.0159 5.0427 3.1284 2.4288 2.4288 1.9407 1.1156 1.1156 1.1675 1.1675
1.1396 1.1396 1.0189 1.0189 0.9488 0.9488 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.53097621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88736445
PAW double counting = 5917.96944091 -5856.51993021
entropy T*S EENTRO = 0.01831441
eigenvalues EBANDS = -567.06515762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27468406 eV
energy without entropy = -91.29299847 energy(sigma->0) = -91.28078887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1565704E-05 (-0.5538783E-07)
number of electron 50.0000121 magnetization
augmentation part 2.0594879 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.33110902
-Hartree energ DENC = -3065.53003608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88731945
PAW double counting = 5917.96901960 -5856.51949842
entropy T*S EENTRO = 0.01831352
eigenvalues EBANDS = -567.06606390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27468563 eV
energy without entropy = -91.29299915 energy(sigma->0) = -91.28079013
--------------------------------------------------------------------------------------------------------
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 -79.7513 2 -79.7890 3 -79.6314 4 -79.6790 5 -93.1092
6 -93.1816 7 -93.0123 8 -93.2497 9 -39.6567 10 -39.6247
11 -39.6785 12 -39.6886 13 -39.6505 14 -39.6196 15 -40.5999
16 -39.8487 17 -39.7380 18 -40.5802
E-fermi : -5.7358 XC(G=0): -2.5788 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3390 2.00000
2 -23.8155 2.00000
3 -23.7813 2.00000
4 -23.2387 2.00000
5 -14.2817 2.00000
6 -13.0838 2.00000
7 -13.0048 2.00000
8 -11.0523 2.00000
9 -10.3542 2.00000
10 -9.6276 2.00000
11 -9.4022 2.00000
12 -9.3036 2.00000
13 -9.1834 2.00000
14 -9.0061 2.00000
15 -8.7265 2.00000
16 -8.6597 2.00000
17 -8.1326 2.00000
18 -7.6018 2.00000
19 -7.5274 2.00000
20 -7.2243 2.00000
21 -7.0694 2.00000
22 -6.8512 2.00000
23 -6.2440 2.00193
24 -6.1173 2.02130
25 -5.8898 1.96377
26 0.1773 0.00000
27 0.3608 0.00000
28 0.4949 0.00000
29 0.6139 0.00000
30 0.7998 0.00000
31 1.1982 0.00000
32 1.3904 0.00000
33 1.4957 0.00000
34 1.5608 0.00000
35 1.7728 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8160 2.00000
3 -23.7816 2.00000
4 -23.2393 2.00000
5 -14.2820 2.00000
6 -13.0840 2.00000
7 -13.0053 2.00000
8 -11.0528 2.00000
9 -10.3527 2.00000
10 -9.6291 2.00000
11 -9.4025 2.00000
12 -9.3044 2.00000
13 -9.1852 2.00000
14 -9.0064 2.00000
15 -8.7257 2.00000
16 -8.6609 2.00000
17 -8.1328 2.00000
18 -7.6033 2.00000
19 -7.5288 2.00000
20 -7.2247 2.00000
21 -7.0702 2.00000
22 -6.8520 2.00000
23 -6.2447 2.00190
24 -6.1146 2.02217
25 -5.8961 1.98089
26 0.3034 0.00000
27 0.3359 0.00000
28 0.4714 0.00000
29 0.7487 0.00000
30 0.8307 0.00000
31 0.9451 0.00000
32 1.3365 0.00000
33 1.4705 0.00000
34 1.5084 0.00000
35 1.7765 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8158 2.00000
3 -23.7818 2.00000
4 -23.2393 2.00000
5 -14.2813 2.00000
6 -13.0866 2.00000
7 -13.0054 2.00000
8 -11.0519 2.00000
9 -10.2800 2.00000
10 -9.7359 2.00000
11 -9.5005 2.00000
12 -9.2995 2.00000
13 -9.1743 2.00000
14 -8.8727 2.00000
15 -8.7257 2.00000
16 -8.6575 2.00000
17 -8.1399 2.00000
18 -7.6018 2.00000
19 -7.5282 2.00000
20 -7.2211 2.00000
21 -7.0770 2.00000
22 -6.8655 2.00000
23 -6.2417 2.00203
24 -6.1175 2.02126
25 -5.8917 1.96913
26 0.2639 0.00000
27 0.3097 0.00000
28 0.5107 0.00000
29 0.5967 0.00000
30 0.9360 0.00000
31 0.9900 0.00000
32 1.3834 0.00000
33 1.5708 0.00000
34 1.6561 0.00000
35 1.8221 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3393 2.00000
2 -23.8160 2.00000
3 -23.7817 2.00000
4 -23.2392 2.00000
5 -14.2819 2.00000
6 -13.0840 2.00000
7 -13.0051 2.00000
8 -11.0528 2.00000
9 -10.3541 2.00000
10 -9.6282 2.00000
11 -9.4029 2.00000
12 -9.3042 2.00000
13 -9.1838 2.00000
14 -9.0072 2.00000
15 -8.7273 2.00000
16 -8.6596 2.00000
17 -8.1335 2.00000
18 -7.6027 2.00000
19 -7.5280 2.00000
20 -7.2248 2.00000
21 -7.0689 2.00000
22 -6.8520 2.00000
23 -6.2460 2.00184
24 -6.1173 2.02132
25 -5.8917 1.96910
26 0.2402 0.00000
27 0.4618 0.00000
28 0.5222 0.00000
29 0.7052 0.00000
30 0.7195 0.00000
31 0.8220 0.00000
32 1.3540 0.00000
33 1.4710 0.00000
34 1.6750 0.00000
35 1.7472 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3393 2.00000
2 -23.8160 2.00000
3 -23.7817 2.00000
4 -23.2393 2.00000
5 -14.2813 2.00000
6 -13.0865 2.00000
7 -13.0055 2.00000
8 -11.0518 2.00000
9 -10.2781 2.00000
10 -9.7361 2.00000
11 -9.5009 2.00000
12 -9.3006 2.00000
13 -9.1757 2.00000
14 -8.8718 2.00000
15 -8.7243 2.00000
16 -8.6583 2.00000
17 -8.1394 2.00000
18 -7.6022 2.00000
19 -7.5285 2.00000
20 -7.2208 2.00000
21 -7.0773 2.00000
22 -6.8652 2.00000
23 -6.2417 2.00203
24 -6.1143 2.02227
25 -5.8973 1.98389
26 0.3371 0.00000
27 0.3834 0.00000
28 0.4894 0.00000
29 0.6025 0.00000
30 0.9511 0.00000
31 1.0403 0.00000
32 1.3827 0.00000
33 1.4321 0.00000
34 1.5468 0.00000
35 1.6500 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8158 2.00000
3 -23.7817 2.00000
4 -23.2393 2.00000
5 -14.2813 2.00000
6 -13.0865 2.00000
7 -13.0054 2.00000
8 -11.0518 2.00000
9 -10.2797 2.00000
10 -9.7359 2.00000
11 -9.5008 2.00000
12 -9.2995 2.00000
13 -9.1745 2.00000
14 -8.8726 2.00000
15 -8.7258 2.00000
16 -8.6570 2.00000
17 -8.1402 2.00000
18 -7.6017 2.00000
19 -7.5281 2.00000
20 -7.2208 2.00000
21 -7.0761 2.00000
22 -6.8654 2.00000
23 -6.2431 2.00197
24 -6.1166 2.02154
25 -5.8928 1.97210
26 0.2496 0.00000
27 0.3581 0.00000
28 0.5753 0.00000
29 0.6456 0.00000
30 0.9537 0.00000
31 1.0684 0.00000
32 1.2647 0.00000
33 1.4516 0.00000
34 1.5005 0.00000
35 1.7366 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8159 2.00000
3 -23.7817 2.00000
4 -23.2392 2.00000
5 -14.2820 2.00000
6 -13.0840 2.00000
7 -13.0053 2.00000
8 -11.0527 2.00000
9 -10.3524 2.00000
10 -9.6291 2.00000
11 -9.4026 2.00000
12 -9.3046 2.00000
13 -9.1850 2.00000
14 -9.0069 2.00000
15 -8.7256 2.00000
16 -8.6604 2.00000
17 -8.1333 2.00000
18 -7.6031 2.00000
19 -7.5286 2.00000
20 -7.2243 2.00000
21 -7.0693 2.00000
22 -6.8517 2.00000
23 -6.2463 2.00183
24 -6.1136 2.02252
25 -5.8976 1.98449
26 0.2841 0.00000
27 0.4155 0.00000
28 0.4884 0.00000
29 0.7858 0.00000
30 0.9093 0.00000
31 0.9800 0.00000
32 1.1311 0.00000
33 1.4614 0.00000
34 1.6052 0.00000
35 1.6714 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3390 2.00000
2 -23.8155 2.00000
3 -23.7813 2.00000
4 -23.2389 2.00000
5 -14.2812 2.00000
6 -13.0863 2.00000
7 -13.0053 2.00000
8 -11.0514 2.00000
9 -10.2777 2.00000
10 -9.7358 2.00000
11 -9.5008 2.00000
12 -9.3002 2.00000
13 -9.1756 2.00000
14 -8.8715 2.00000
15 -8.7240 2.00000
16 -8.6574 2.00000
17 -8.1395 2.00000
18 -7.6015 2.00000
19 -7.5280 2.00000
20 -7.2195 2.00000
21 -7.0761 2.00000
22 -6.8645 2.00000
23 -6.2428 2.00198
24 -6.1125 2.02287
25 -5.8981 1.98589
26 0.2941 0.00000
27 0.4137 0.00000
28 0.5284 0.00000
29 0.6105 0.00000
30 1.0978 0.00000
31 1.1994 0.00000
32 1.3480 0.00000
33 1.4436 0.00000
34 1.5035 0.00000
35 1.7144 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
13.692 -16.777 -0.031 -0.020 0.000 0.039 0.025 -0.000
-16.777 20.587 0.040 0.025 -0.000 -0.050 -0.032 0.000
-0.031 0.040 -10.254 0.013 -0.039 12.668 -0.018 0.053
-0.020 0.025 0.013 -10.260 0.062 -0.018 12.676 -0.083
0.000 -0.000 -0.039 0.062 -10.365 0.053 -0.083 12.816
0.039 -0.050 12.668 -0.018 0.053 -15.569 0.024 -0.071
0.025 -0.032 -0.018 12.676 -0.083 0.024 -15.579 0.111
-0.000 0.000 0.053 -0.083 12.816 -0.071 0.111 -15.768
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.111 0.066 -0.002 0.045 0.027 -0.001
0.580 0.140 0.102 0.063 -0.001 0.020 0.012 -0.000
0.111 0.102 2.257 -0.028 0.077 0.272 -0.018 0.054
0.066 0.063 -0.028 2.292 -0.123 -0.018 0.284 -0.084
-0.002 -0.001 0.077 -0.123 2.488 0.054 -0.085 0.426
0.045 0.020 0.272 -0.018 0.054 0.037 -0.005 0.015
0.027 0.012 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.001 -0.000 0.054 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 317.44081 1186.11052 -405.22229 -88.92709 -155.29388 -673.58796
Hartree 977.53151 1648.01950 439.97908 -62.89329 -97.43466 -439.28209
E(xc) -204.53955 -204.08834 -204.96577 0.01952 -0.17833 -0.60174
Local -1870.69537 -3393.71844 -625.52119 151.84312 244.66729 1089.98018
n-local 14.46311 14.57062 15.98686 -0.65775 0.43981 1.16622
augment 7.48205 6.98165 7.92350 0.08526 0.18942 0.67281
Kinetic 747.41901 732.69795 762.09672 0.38442 7.54284 21.29625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3653775 -1.8934855 -2.1900354 -0.1458072 -0.0675218 -0.3563301
in kB -5.3919315 -3.0336995 -3.5088251 -0.2336090 -0.1081819 -0.5709041
external PRESSURE = -3.9781520 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
-----------------------------------------------------------------------------------------------
-.401E+02 0.178E+03 0.554E+02 0.402E+02 -.190E+03 -.635E+02 -.176E-01 0.128E+02 0.809E+01 -.177E-04 -.178E-03 -.819E-04
-.181E+03 -.637E+02 0.942E+02 0.195E+03 0.687E+02 -.994E+02 -.143E+02 -.487E+01 0.514E+01 -.699E-04 0.560E-04 -.638E-04
0.958E+02 0.500E+02 -.202E+03 -.962E+02 -.548E+02 0.223E+03 0.348E+00 0.463E+01 -.217E+02 -.187E-03 0.121E-04 -.230E-03
0.126E+03 -.130E+03 0.878E+02 -.141E+03 0.132E+03 -.105E+03 0.162E+02 -.212E+01 0.159E+02 0.895E-04 0.211E-03 -.564E-04
0.103E+03 0.146E+03 -.232E+02 -.106E+03 -.148E+03 0.236E+02 0.237E+01 0.256E+01 -.256E+00 0.151E-03 -.343E-03 -.262E-03
-.166E+03 0.868E+02 0.393E+02 0.169E+03 -.886E+02 -.397E+02 -.311E+01 0.169E+01 0.364E+00 -.183E-03 0.232E-04 0.132E-04
0.104E+03 -.106E+03 -.128E+03 -.104E+03 0.108E+03 0.129E+03 0.632E+00 -.239E+01 -.917E+00 -.468E-04 0.442E-03 -.459E-05
-.520E+02 -.157E+03 0.831E+02 0.529E+02 0.161E+03 -.840E+02 -.149E+01 -.328E+01 0.131E+01 -.360E-04 -.586E-04 0.106E-04
0.659E+01 0.392E+02 -.341E+02 -.641E+01 -.415E+02 0.362E+02 -.136E+00 0.247E+01 -.208E+01 -.510E-05 -.337E-04 -.211E-04
0.434E+02 0.200E+02 0.275E+02 -.457E+02 -.204E+02 -.296E+02 0.234E+01 0.388E+00 0.206E+01 0.334E-04 -.158E-04 0.161E-04
-.271E+02 0.253E+02 0.419E+02 0.280E+02 -.267E+02 -.447E+02 -.944E+00 0.137E+01 0.275E+01 -.235E-04 0.776E-05 0.116E-04
-.441E+02 0.125E+02 -.280E+02 0.463E+02 -.128E+02 0.303E+02 -.218E+01 0.268E+00 -.230E+01 -.238E-04 0.110E-04 -.762E-05
0.499E+02 -.189E+02 -.115E+02 -.532E+02 0.196E+02 0.115E+02 0.314E+01 -.788E+00 0.435E-01 0.262E-04 0.195E-04 0.280E-04
-.108E+02 -.289E+02 -.465E+02 0.124E+02 0.304E+02 0.489E+02 -.160E+01 -.143E+01 -.234E+01 -.233E-04 0.435E-04 0.116E-04
-.638E+00 -.642E+01 0.156E+02 0.271E+01 0.101E+02 -.186E+02 -.201E+01 -.366E+01 0.295E+01 0.359E-05 -.158E-04 0.298E-04
0.278E+01 -.251E+02 0.489E+02 -.338E+01 0.261E+02 -.520E+02 0.621E+00 -.954E+00 0.304E+01 -.131E-05 -.126E-05 0.157E-04
-.281E+02 -.409E+02 -.156E+02 0.295E+02 0.431E+02 0.172E+02 -.138E+01 -.223E+01 -.177E+01 -.490E-04 -.175E-04 -.168E-04
0.167E+02 0.116E+02 -.128E+02 -.188E+02 -.154E+02 0.158E+02 0.201E+01 0.367E+01 -.295E+01 0.271E-04 0.201E-04 0.390E-05
-----------------------------------------------------------------------------------------------
-.483E+00 -.808E+01 -.736E+01 -.462E-13 -.355E-14 -.764E-13 0.455E+00 0.807E+01 0.736E+01 -.336E-03 0.183E-03 -.604E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76476 2.22040 4.99462 0.050266 -0.064170 0.012186
5.92468 4.56363 4.28849 -0.014570 0.091960 -0.048380
3.11355 3.50808 6.71026 -0.052298 -0.147162 -0.033746
3.48990 5.54476 5.00173 0.872307 0.346309 -0.832727
3.36093 2.13362 5.83813 -0.129275 0.069244 0.088478
6.15794 2.96088 4.54889 -0.020346 -0.039234 -0.040405
2.90944 5.11993 6.46103 -0.164297 -0.072979 0.467097
4.97146 5.89529 4.29925 -0.603109 -0.123547 0.456017
3.42851 1.00478 6.79814 0.045020 0.080947 0.043530
2.24995 1.94920 4.85748 0.059121 -0.010298 0.021017
6.59935 2.33011 3.28005 0.039809 0.000282 -0.018925
7.17657 2.82980 5.62484 -0.003729 -0.042051 0.022472
1.47338 5.47474 6.45171 -0.138846 -0.030415 0.075999
3.65899 5.79977 7.54914 0.006342 0.098351 0.045480
3.39517 9.32321 5.06995 0.064315 0.017313 -0.145485
4.69506 6.33060 2.91184 0.017658 0.019062 -0.065893
5.62818 6.94897 5.12627 0.039514 -0.040781 -0.096773
3.10305 8.78738 5.49875 -0.067882 -0.152829 0.050057
-----------------------------------------------------------------------------------
total drift: -0.028756 -0.010535 0.005519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2746856283 eV
energy without entropy= -91.2929991454 energy(sigma->0) = -91.28079013
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.219
2 1.234 2.981 0.005 4.220
3 1.239 2.969 0.005 4.213
4 1.240 2.963 0.006 4.208
5 0.673 0.956 0.307 1.936
6 0.671 0.956 0.310 1.937
7 0.677 0.973 0.315 1.965
8 0.673 0.946 0.294 1.913
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 161.087
User time (sec): 160.271
System time (sec): 0.816
Elapsed time (sec): 161.236
Maximum memory used (kb): 894320.
Average memory used (kb): N/A
Minor page faults: 151936
Major page faults: 0
Voluntary context switches: 2463