iterations/neb0_image01_iter77_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 00:04:07
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 0.241 0.473- 5 1.64 6 1.65
2 0.552 0.475 0.367- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.645 0.619- 18 0.97 7 1.66
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.320 0.126 0.642- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.489 0.747- 7 1.48
14 0.340 0.547 0.847- 7 1.49
15 0.388 0.670 0.345- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.349 0.699 0.620- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467844180 0.241082070 0.472925590
0.551554790 0.475317010 0.367480730
0.331575630 0.379645820 0.658910800
0.269104240 0.644657310 0.619366640
0.328359130 0.249057230 0.559561570
0.598454810 0.331568980 0.430318410
0.263819890 0.515262470 0.722607280
0.530480040 0.638167910 0.373989970
0.319565490 0.125959630 0.642473640
0.213282700 0.259903050 0.465738880
0.671314100 0.256749130 0.324622500
0.682352750 0.356310630 0.551105460
0.119800570 0.489395370 0.746629710
0.340119700 0.546565570 0.846648270
0.387823840 0.670080280 0.344811620
0.619676060 0.702906670 0.273935070
0.566048700 0.690629560 0.509985130
0.348909530 0.699259260 0.619946730
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)
0.46784418 0.24108207 0.47292559
0.55155479 0.47531701 0.36748073
0.33157563 0.37964582 0.65891080
0.26910424 0.64465731 0.61936664
0.32835913 0.24905723 0.55956157
0.59845481 0.33156898 0.43031841
0.26381989 0.51526247 0.72260728
0.53048004 0.63816791 0.37398997
0.31956549 0.12595963 0.64247364
0.21328270 0.25990305 0.46573888
0.67131410 0.25674913 0.32462250
0.68235275 0.35631063 0.55110546
0.11980057 0.48939537 0.74662971
0.34011970 0.54656557 0.84664827
0.38782384 0.67008028 0.34481162
0.61967606 0.70290667 0.27393507
0.56604870 0.69062956 0.50998513
0.34890953 0.69925926 0.61994673
position of ions in cartesian coordinates (Angst):
4.67844180 2.41082070 4.72925590
5.51554790 4.75317010 3.67480730
3.31575630 3.79645820 6.58910800
2.69104240 6.44657310 6.19366640
3.28359130 2.49057230 5.59561570
5.98454810 3.31568980 4.30318410
2.63819890 5.15262470 7.22607280
5.30480040 6.38167910 3.73989970
3.19565490 1.25959630 6.42473640
2.13282700 2.59903050 4.65738880
6.71314100 2.56749130 3.24622500
6.82352750 3.56310630 5.51105460
1.19800570 4.89395370 7.46629710
3.40119700 5.46565570 8.46648270
3.87823840 6.70080280 3.44811620
6.19676060 7.02906670 2.73935070
5.66048700 6.90629560 5.09985130
3.48909530 6.99259260 6.19946730
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4067 (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) : 0.3666935E+03 (-0.1429877E+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 = 874.71383622
-Hartree energ DENC = -2669.05218524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88374944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00590116
eigenvalues EBANDS = -271.57080279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.69351447 eV
energy without entropy = 366.69941563 energy(sigma->0) = 366.69548153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632552E+03 (-0.3498502E+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 = 874.71383622
-Hartree energ DENC = -2669.05218524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88374944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00234641
eigenvalues EBANDS = -634.83422707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43833775 eV
energy without entropy = 3.43599135 energy(sigma->0) = 3.43755562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9922566E+02 (-0.9888552E+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 = 874.71383622
-Hartree energ DENC = -2669.05218524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88374944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02014118
eigenvalues EBANDS = -734.07768681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.78732722 eV
energy without entropy = -95.80746840 energy(sigma->0) = -95.79404094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4415785E+01 (-0.4406534E+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 = 874.71383622
-Hartree energ DENC = -2669.05218524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88374944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02593108
eigenvalues EBANDS = -738.49926197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20311247 eV
energy without entropy = -100.22904355 energy(sigma->0) = -100.21175616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8720461E-01 (-0.8715408E-01)
number of electron 50.0000141 magnetization
augmentation part 2.6720780 magnetization
Broyden mixing:
rms(total) = 0.22220E+01 rms(broyden)= 0.22210E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2669.05218524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88374944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02548859
eigenvalues EBANDS = -738.58602409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29031708 eV
energy without entropy = -100.31580567 energy(sigma->0) = -100.29881328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8613132E+01 (-0.3118293E+01)
number of electron 50.0000123 magnetization
augmentation part 2.1082009 magnetization
Broyden mixing:
rms(total) = 0.11679E+01 rms(broyden)= 0.11675E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2771.99289323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64407536
PAW double counting = 3104.59682536 -3043.00974356
entropy T*S EENTRO = 0.01794275
eigenvalues EBANDS = -632.28237875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67718466 eV
energy without entropy = -91.69512740 energy(sigma->0) = -91.68316557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8121691E+00 (-0.1815782E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0222679 magnetization
Broyden mixing:
rms(total) = 0.48399E+00 rms(broyden)= 0.48393E+00
rms(prec ) = 0.59021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1364 1.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2798.05351098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72426349
PAW double counting = 4725.69078465 -4664.21244387
entropy T*S EENTRO = 0.01675023
eigenvalues EBANDS = -607.37984652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86501558 eV
energy without entropy = -90.88176581 energy(sigma->0) = -90.87059899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3810286E+00 (-0.5556590E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0449812 magnetization
Broyden mixing:
rms(total) = 0.16794E+00 rms(broyden)= 0.16792E+00
rms(prec ) = 0.22834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2070 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2813.11774400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96793582
PAW double counting = 5442.37694652 -5380.90152988
entropy T*S EENTRO = 0.01623278
eigenvalues EBANDS = -593.17481561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48398694 eV
energy without entropy = -90.50021973 energy(sigma->0) = -90.48939787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8506732E-01 (-0.1371419E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0484731 magnetization
Broyden mixing:
rms(total) = 0.42915E-01 rms(broyden)= 0.42892E-01
rms(prec ) = 0.85112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
2.3680 1.1094 1.1094 1.4791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2829.15153605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99966302
PAW double counting = 5751.33210778 -5689.91176546
entropy T*S EENTRO = 0.01597416
eigenvalues EBANDS = -578.03235050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39891962 eV
energy without entropy = -90.41489378 energy(sigma->0) = -90.40424434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5559185E-02 (-0.4622026E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0374172 magnetization
Broyden mixing:
rms(total) = 0.31749E-01 rms(broyden)= 0.31736E-01
rms(prec ) = 0.53972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.2764 2.2764 0.9017 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2837.86115710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36451495
PAW double counting = 5785.72938195 -5724.32352720
entropy T*S EENTRO = 0.01572193
eigenvalues EBANDS = -569.66728239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39336044 eV
energy without entropy = -90.40908237 energy(sigma->0) = -90.39860108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3723370E-02 (-0.6693169E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0393104 magnetization
Broyden mixing:
rms(total) = 0.14863E-01 rms(broyden)= 0.14862E-01
rms(prec ) = 0.33149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.6828 1.9570 1.0674 1.1073 1.2274 1.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2838.97239845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32384677
PAW double counting = 5735.99978046 -5674.56262069
entropy T*S EENTRO = 0.01559520
eigenvalues EBANDS = -568.55027451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39708381 eV
energy without entropy = -90.41267901 energy(sigma->0) = -90.40228221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3542167E-02 (-0.7158480E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0439994 magnetization
Broyden mixing:
rms(total) = 0.12722E-01 rms(broyden)= 0.12711E-01
rms(prec ) = 0.22998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
2.6500 2.6035 0.9561 1.1327 1.1327 1.0982 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2841.31243732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38896971
PAW double counting = 5731.44724096 -5669.99576892
entropy T*S EENTRO = 0.01547944
eigenvalues EBANDS = -566.29309726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40062598 eV
energy without entropy = -90.41610542 energy(sigma->0) = -90.40578579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2822270E-02 (-0.1296931E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0432573 magnetization
Broyden mixing:
rms(total) = 0.78315E-02 rms(broyden)= 0.78307E-02
rms(prec ) = 0.14751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
3.4158 2.5181 2.0394 0.9265 1.0867 1.0867 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2842.21166988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37414682
PAW double counting = 5711.68937412 -5650.23468912
entropy T*S EENTRO = 0.01547383
eigenvalues EBANDS = -565.38507143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40344825 eV
energy without entropy = -90.41892208 energy(sigma->0) = -90.40860619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2873800E-02 (-0.1579311E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0414981 magnetization
Broyden mixing:
rms(total) = 0.60422E-02 rms(broyden)= 0.60383E-02
rms(prec ) = 0.94971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
4.4370 2.5598 2.2829 1.1438 1.1438 1.0890 0.9084 0.9947 0.9947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2843.65885150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41082701
PAW double counting = 5723.74638209 -5662.29320691
entropy T*S EENTRO = 0.01542751
eigenvalues EBANDS = -563.97588766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40632205 eV
energy without entropy = -90.42174955 energy(sigma->0) = -90.41146455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2216191E-02 (-0.4417412E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0404708 magnetization
Broyden mixing:
rms(total) = 0.45518E-02 rms(broyden)= 0.45504E-02
rms(prec ) = 0.66025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7533
5.0737 2.6545 2.3488 1.0622 1.0622 1.3527 1.0728 1.0728 0.9165 0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2844.16891353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42301117
PAW double counting = 5727.85019866 -5666.39994114
entropy T*S EENTRO = 0.01538718
eigenvalues EBANDS = -563.47726799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40853824 eV
energy without entropy = -90.42392541 energy(sigma->0) = -90.41366730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1187077E-02 (-0.6653063E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0422104 magnetization
Broyden mixing:
rms(total) = 0.34498E-02 rms(broyden)= 0.34460E-02
rms(prec ) = 0.48486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
5.7589 2.9411 2.6534 1.6999 1.0016 1.0016 1.1359 1.1359 1.0415 1.0415
0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2844.13801031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41233130
PAW double counting = 5723.37091563 -5661.91673306
entropy T*S EENTRO = 0.01537392
eigenvalues EBANDS = -563.50259021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40972531 eV
energy without entropy = -90.42509923 energy(sigma->0) = -90.41484995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.9058844E-03 (-0.1950244E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0422578 magnetization
Broyden mixing:
rms(total) = 0.19675E-02 rms(broyden)= 0.19668E-02
rms(prec ) = 0.25352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8282
6.4010 3.0395 2.4953 2.0052 0.9841 0.9841 1.1268 1.1268 1.0042 1.0042
0.9524 0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2844.20647061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41129028
PAW double counting = 5724.89127907 -5663.43722974
entropy T*S EENTRO = 0.01538824
eigenvalues EBANDS = -563.43387585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41063120 eV
energy without entropy = -90.42601943 energy(sigma->0) = -90.41576061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1587725E-03 (-0.3718796E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0423171 magnetization
Broyden mixing:
rms(total) = 0.14738E-02 rms(broyden)= 0.14736E-02
rms(prec ) = 0.19344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8746
6.5501 3.2777 2.4475 2.4475 1.5156 0.9803 0.9803 1.1238 1.1238 1.0778
1.0778 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2844.14456542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40728865
PAW double counting = 5723.84704865 -5662.39234571
entropy T*S EENTRO = 0.01538366
eigenvalues EBANDS = -563.49258722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41078997 eV
energy without entropy = -90.42617363 energy(sigma->0) = -90.41591786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2565621E-03 (-0.5478977E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0418947 magnetization
Broyden mixing:
rms(total) = 0.37294E-03 rms(broyden)= 0.37170E-03
rms(prec ) = 0.56177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.2816 3.9877 2.6412 2.3462 1.6290 0.9702 0.9702 1.1132 1.1132 1.0697
1.0697 0.9397 0.8619 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2844.15894476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40837358
PAW double counting = 5725.75028668 -5664.29595437
entropy T*S EENTRO = 0.01537786
eigenvalues EBANDS = -563.47917294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41104653 eV
energy without entropy = -90.42642440 energy(sigma->0) = -90.41617249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3897572E-04 (-0.5050344E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0418436 magnetization
Broyden mixing:
rms(total) = 0.47094E-03 rms(broyden)= 0.47081E-03
rms(prec ) = 0.60376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.4736 4.1388 2.6831 2.2459 1.9900 0.9919 0.9919 1.1270 1.1270 1.1758
1.1758 0.9956 0.9956 0.9369 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2844.15596570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40837095
PAW double counting = 5725.94507809 -5664.49090490
entropy T*S EENTRO = 0.01537816
eigenvalues EBANDS = -563.48202954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41108551 eV
energy without entropy = -90.42646367 energy(sigma->0) = -90.41621156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4275015E-04 (-0.4540797E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0418132 magnetization
Broyden mixing:
rms(total) = 0.32969E-03 rms(broyden)= 0.32963E-03
rms(prec ) = 0.41778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9839
7.7709 4.7359 2.8738 2.6215 2.0372 1.5373 0.9846 0.9846 1.1506 1.1506
1.1315 1.1315 0.9304 0.9304 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2844.15740457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40882695
PAW double counting = 5725.61383990 -5664.15992383
entropy T*S EENTRO = 0.01537920
eigenvalues EBANDS = -563.48083333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41112826 eV
energy without entropy = -90.42650746 energy(sigma->0) = -90.41625466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1770150E-04 (-0.3951802E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0418853 magnetization
Broyden mixing:
rms(total) = 0.21094E-03 rms(broyden)= 0.21083E-03
rms(prec ) = 0.26599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9304
7.7965 4.7831 2.7828 2.7828 2.0984 1.7454 0.9873 0.9873 1.1162 1.1162
1.0990 1.0990 0.9374 0.9374 0.9044 0.8745 0.7694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2844.14093948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40794292
PAW double counting = 5724.95818998 -5663.50414228
entropy T*S EENTRO = 0.01537886
eigenvalues EBANDS = -563.49656337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41114596 eV
energy without entropy = -90.42652482 energy(sigma->0) = -90.41627224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2403444E-05 (-0.1363562E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0418853 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.71383622
-Hartree energ DENC = -2844.13935153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40781479
PAW double counting = 5724.83025768 -5663.37616528
entropy T*S EENTRO = 0.01537723
eigenvalues EBANDS = -563.49806866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41114836 eV
energy without entropy = -90.42652559 energy(sigma->0) = -90.41627410
--------------------------------------------------------------------------------------------------------
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 -79.6531 2 -79.7043 3 -79.6840 4 -79.6420 5 -93.1163
6 -93.0999 7 -93.0004 8 -92.8121 9 -39.6591 10 -39.6419
11 -39.6480 12 -39.6217 13 -39.6489 14 -39.6369 15 -39.7003
16 -39.7367 17 -39.8492 18 -43.9986
E-fermi : -5.7819 XC(G=0): -2.6514 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2247 2.00000
2 -24.0224 2.00000
3 -23.6819 2.00000
4 -23.3421 2.00000
5 -14.0706 2.00000
6 -13.4505 2.00000
7 -12.5829 2.00000
8 -11.5747 2.00000
9 -10.5523 2.00000
10 -9.7879 2.00000
11 -9.4469 2.00000
12 -9.3287 2.00000
13 -8.9948 2.00000
14 -8.6274 2.00000
15 -8.4662 2.00000
16 -8.2134 2.00000
17 -7.8836 2.00000
18 -7.7038 2.00000
19 -7.1014 2.00000
20 -6.9418 2.00000
21 -6.7158 2.00000
22 -6.5379 2.00000
23 -6.3373 2.00061
24 -6.2032 2.01116
25 -5.9462 1.99059
26 0.0088 0.00000
27 0.0296 0.00000
28 0.5621 0.00000
29 0.6391 0.00000
30 0.7219 0.00000
31 1.1380 0.00000
32 1.3838 0.00000
33 1.5137 0.00000
34 1.6272 0.00000
35 1.7059 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2253 2.00000
2 -24.0230 2.00000
3 -23.6823 2.00000
4 -23.3427 2.00000
5 -14.0708 2.00000
6 -13.4507 2.00000
7 -12.5834 2.00000
8 -11.5751 2.00000
9 -10.5518 2.00000
10 -9.7879 2.00000
11 -9.4489 2.00000
12 -9.3295 2.00000
13 -8.9948 2.00000
14 -8.6279 2.00000
15 -8.4661 2.00000
16 -8.2134 2.00000
17 -7.8847 2.00000
18 -7.7043 2.00000
19 -7.1039 2.00000
20 -6.9433 2.00000
21 -6.7166 2.00000
22 -6.5389 2.00000
23 -6.3394 2.00058
24 -6.1992 2.01197
25 -5.9500 1.99930
26 0.0401 0.00000
27 0.1405 0.00000
28 0.5582 0.00000
29 0.6723 0.00000
30 0.7711 0.00000
31 0.9407 0.00000
32 1.2781 0.00000
33 1.4535 0.00000
34 1.6555 0.00000
35 1.7022 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2253 2.00000
2 -24.0230 2.00000
3 -23.6823 2.00000
4 -23.3426 2.00000
5 -14.0704 2.00000
6 -13.4505 2.00000
7 -12.5850 2.00000
8 -11.5754 2.00000
9 -10.5497 2.00000
10 -9.7881 2.00000
11 -9.4469 2.00000
12 -9.3316 2.00000
13 -8.9945 2.00000
14 -8.6266 2.00000
15 -8.4704 2.00000
16 -8.2154 2.00000
17 -7.8867 2.00000
18 -7.7037 2.00000
19 -7.1002 2.00000
20 -6.9435 2.00000
21 -6.7143 2.00000
22 -6.5418 2.00000
23 -6.3351 2.00065
24 -6.2037 2.01106
25 -5.9404 1.97633
26 0.0108 0.00000
27 0.0518 0.00000
28 0.5100 0.00000
29 0.6618 0.00000
30 0.9461 0.00000
31 0.9843 0.00000
32 1.1220 0.00000
33 1.5118 0.00000
34 1.5702 0.00000
35 1.7097 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2253 2.00000
2 -24.0230 2.00000
3 -23.6823 2.00000
4 -23.3425 2.00000
5 -14.0709 2.00000
6 -13.4505 2.00000
7 -12.5834 2.00000
8 -11.5754 2.00000
9 -10.5521 2.00000
10 -9.7886 2.00000
11 -9.4485 2.00000
12 -9.3290 2.00000
13 -8.9944 2.00000
14 -8.6270 2.00000
15 -8.4666 2.00000
16 -8.2143 2.00000
17 -7.8846 2.00000
18 -7.7046 2.00000
19 -7.1033 2.00000
20 -6.9402 2.00000
21 -6.7161 2.00000
22 -6.5391 2.00000
23 -6.3393 2.00058
24 -6.2041 2.01099
25 -5.9473 1.99324
26 0.0421 0.00000
27 0.1433 0.00000
28 0.4819 0.00000
29 0.6933 0.00000
30 0.7673 0.00000
31 1.0153 0.00000
32 1.2350 0.00000
33 1.4351 0.00000
34 1.5892 0.00000
35 1.7213 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2253 2.00000
2 -24.0230 2.00000
3 -23.6823 2.00000
4 -23.3425 2.00000
5 -14.0704 2.00000
6 -13.4504 2.00000
7 -12.5851 2.00000
8 -11.5751 2.00000
9 -10.5490 2.00000
10 -9.7876 2.00000
11 -9.4485 2.00000
12 -9.3319 2.00000
13 -8.9939 2.00000
14 -8.6264 2.00000
15 -8.4699 2.00000
16 -8.2146 2.00000
17 -7.8872 2.00000
18 -7.7036 2.00000
19 -7.1022 2.00000
20 -6.9442 2.00000
21 -6.7141 2.00000
22 -6.5421 2.00000
23 -6.3366 2.00063
24 -6.1987 2.01207
25 -5.9436 1.98442
26 0.0358 0.00000
27 0.1290 0.00000
28 0.5847 0.00000
29 0.7146 0.00000
30 0.8365 0.00000
31 1.0281 0.00000
32 1.2002 0.00000
33 1.3033 0.00000
34 1.5462 0.00000
35 1.5637 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2251 2.00000
2 -24.0229 2.00000
3 -23.6823 2.00000
4 -23.3427 2.00000
5 -14.0705 2.00000
6 -13.4502 2.00000
7 -12.5851 2.00000
8 -11.5755 2.00000
9 -10.5492 2.00000
10 -9.7885 2.00000
11 -9.4480 2.00000
12 -9.3315 2.00000
13 -8.9935 2.00000
14 -8.6257 2.00000
15 -8.4705 2.00000
16 -8.2157 2.00000
17 -7.8872 2.00000
18 -7.7040 2.00000
19 -7.1013 2.00000
20 -6.9413 2.00000
21 -6.7137 2.00000
22 -6.5423 2.00000
23 -6.3364 2.00063
24 -6.2037 2.01107
25 -5.9403 1.97594
26 0.0827 0.00000
27 0.0994 0.00000
28 0.5014 0.00000
29 0.6993 0.00000
30 0.8220 0.00000
31 1.0299 0.00000
32 1.1593 0.00000
33 1.3684 0.00000
34 1.5008 0.00000
35 1.7356 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2251 2.00000
2 -24.0230 2.00000
3 -23.6822 2.00000
4 -23.3427 2.00000
5 -14.0709 2.00000
6 -13.4505 2.00000
7 -12.5836 2.00000
8 -11.5752 2.00000
9 -10.5513 2.00000
10 -9.7882 2.00000
11 -9.4499 2.00000
12 -9.3293 2.00000
13 -8.9938 2.00000
14 -8.6268 2.00000
15 -8.4661 2.00000
16 -8.2137 2.00000
17 -7.8852 2.00000
18 -7.7045 2.00000
19 -7.1051 2.00000
20 -6.9411 2.00000
21 -6.7157 2.00000
22 -6.5396 2.00000
23 -6.3407 2.00056
24 -6.1991 2.01199
25 -5.9502 1.99974
26 0.0531 0.00000
27 0.2366 0.00000
28 0.6055 0.00000
29 0.6765 0.00000
30 0.8264 0.00000
31 0.9741 0.00000
32 1.1977 0.00000
33 1.2975 0.00000
34 1.4372 0.00000
35 1.5948 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2248 2.00000
2 -24.0226 2.00000
3 -23.6819 2.00000
4 -23.3422 2.00000
5 -14.0703 2.00000
6 -13.4501 2.00000
7 -12.5849 2.00000
8 -11.5750 2.00000
9 -10.5483 2.00000
10 -9.7877 2.00000
11 -9.4493 2.00000
12 -9.3315 2.00000
13 -8.9925 2.00000
14 -8.6251 2.00000
15 -8.4695 2.00000
16 -8.2146 2.00000
17 -7.8874 2.00000
18 -7.7033 2.00000
19 -7.1027 2.00000
20 -6.9415 2.00000
21 -6.7129 2.00000
22 -6.5425 2.00000
23 -6.3372 2.00062
24 -6.1981 2.01219
25 -5.9431 1.98308
26 0.0882 0.00000
27 0.1797 0.00000
28 0.5799 0.00000
29 0.6453 0.00000
30 0.9339 0.00000
31 1.1077 0.00000
32 1.1711 0.00000
33 1.3098 0.00000
34 1.5012 0.00000
35 1.5736 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 -0.046 -0.021 0.005 0.058 0.027 -0.006
-16.753 20.556 0.059 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.059 -10.244 0.011 -0.036 12.653 -0.014 0.048
-0.021 0.027 0.011 -10.244 0.060 -0.014 12.653 -0.080
0.005 -0.006 -0.036 0.060 -10.339 0.048 -0.080 12.780
0.058 -0.074 12.653 -0.014 0.048 -15.548 0.019 -0.065
0.027 -0.034 -0.014 12.653 -0.080 0.019 -15.548 0.108
-0.006 0.007 0.048 -0.080 12.780 -0.065 0.108 -15.719
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.161 0.073 -0.016 0.065 0.029 -0.006
0.571 0.140 0.151 0.069 -0.015 0.030 0.014 -0.003
0.161 0.151 2.270 -0.021 0.071 0.282 -0.015 0.049
0.073 0.069 -0.021 2.285 -0.119 -0.014 0.285 -0.083
-0.016 -0.015 0.071 -0.119 2.457 0.049 -0.083 0.412
0.065 0.030 0.282 -0.014 0.049 0.039 -0.004 0.014
0.029 0.014 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.083 0.412 0.014 -0.023 0.077
------------------------ 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 5.06886 994.15546 -124.51253 -58.98068 -28.70257 -580.44365
Hartree 738.02206 1411.16074 694.97267 -60.07949 -15.17783 -424.41376
E(xc) -204.18240 -203.48601 -204.47837 0.07196 -0.00518 -0.28118
Local -1319.83830 -2957.14672 -1167.65498 127.30356 42.63753 994.32798
n-local 17.17662 16.52226 15.81200 0.54791 -0.50253 -0.25862
augment 7.01478 6.40096 8.31381 -0.64093 0.13935 0.37295
Kinetic 746.32586 721.92521 767.10074 -8.13509 1.50644 10.48899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8794780 -2.9350526 -2.9136047 0.0872385 -0.1047875 -0.2073071
in kB -4.6134344 -4.7024748 -4.6681113 0.1397715 -0.1678882 -0.3321427
external PRESSURE = -4.6613402 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
-----------------------------------------------------------------------------------------------
-.322E+02 0.185E+03 0.618E+02 0.341E+02 -.204E+03 -.704E+02 -.189E+01 0.190E+02 0.865E+01 0.266E-06 -.330E-03 0.214E-03
-.586E+02 -.431E+02 0.135E+03 0.536E+02 0.389E+02 -.149E+03 0.505E+01 0.422E+01 0.142E+02 0.404E-03 0.282E-03 -.826E-04
0.140E+02 0.477E+02 -.126E+03 -.332E+00 -.485E+02 0.133E+03 -.136E+02 0.788E+00 -.755E+01 -.481E-03 -.372E-03 0.146E-03
0.111E+03 -.154E+03 0.262E+02 -.144E+03 0.157E+03 -.463E+02 0.326E+02 -.282E+01 0.202E+02 -.466E-03 0.631E-03 0.275E-03
0.116E+03 0.132E+03 -.147E+01 -.119E+03 -.134E+03 0.121E+01 0.283E+01 0.214E+01 0.251E+00 -.557E-03 -.677E-03 0.417E-04
-.163E+03 0.642E+02 0.188E+02 0.166E+03 -.650E+02 -.181E+02 -.352E+01 0.779E+00 -.598E+00 0.615E-03 -.318E-03 0.137E-03
0.792E+02 -.265E+02 -.146E+03 -.808E+02 0.279E+02 0.149E+03 0.156E+01 -.127E+01 -.302E+01 -.378E-03 0.835E-03 0.162E-03
-.208E+02 -.145E+03 0.439E+02 0.202E+02 0.148E+03 -.441E+02 0.551E+00 -.329E+01 0.209E+00 -.773E-04 0.731E-03 0.355E-05
0.119E+02 0.426E+02 -.253E+02 -.121E+02 -.453E+02 0.271E+02 0.188E+00 0.263E+01 -.178E+01 -.633E-04 -.748E-04 0.198E-04
0.443E+02 0.125E+02 0.284E+02 -.468E+02 -.123E+02 -.304E+02 0.244E+01 -.228E+00 0.200E+01 -.415E-04 -.622E-04 0.588E-04
-.336E+02 0.268E+02 0.330E+02 0.352E+02 -.285E+02 -.353E+02 -.157E+01 0.161E+01 0.229E+01 0.498E-04 -.581E-04 -.838E-05
-.419E+02 0.128E+01 -.318E+02 0.437E+02 -.774E+00 0.343E+02 -.176E+01 -.514E+00 -.255E+01 0.717E-04 -.272E-04 0.353E-04
0.479E+02 0.343E+01 -.209E+02 -.511E+02 -.395E+01 0.215E+02 0.312E+01 0.548E+00 -.521E+00 -.331E-04 0.197E-04 0.280E-04
-.129E+02 -.124E+02 -.466E+02 0.145E+02 0.130E+02 0.492E+02 -.161E+01 -.653E+00 -.263E+01 -.110E-04 0.567E-04 0.618E-04
0.300E+02 -.232E+02 0.232E+02 -.329E+02 0.239E+02 -.238E+02 0.303E+01 -.653E+00 0.601E+00 0.548E-04 0.712E-04 0.510E-05
-.246E+02 -.266E+02 0.289E+02 0.265E+02 0.280E+02 -.311E+02 -.188E+01 -.136E+01 0.211E+01 -.391E-04 0.540E-04 0.124E-04
-.216E+02 -.290E+02 -.243E+02 0.224E+02 0.301E+02 0.270E+02 -.778E+00 -.106E+01 -.269E+01 -.271E-04 0.677E-04 -.224E-04
-.642E+02 -.709E+02 -.563E+01 0.712E+02 0.759E+02 0.548E+01 -.682E+01 -.491E+01 0.119E+00 -.301E-03 -.965E-04 0.348E-04
-----------------------------------------------------------------------------------------------
-.180E+02 -.149E+02 -.292E+02 0.426E-13 -.568E-13 -.773E-13 0.180E+02 0.149E+02 0.292E+02 -.128E-02 0.732E-03 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67844 2.41082 4.72926 0.004289 0.032879 -0.001658
5.51555 4.75317 3.67481 0.012084 -0.005042 -0.017928
3.31576 3.79646 6.58911 0.037792 0.017572 0.009072
2.69104 6.44657 6.19367 -0.172899 -0.191403 0.080045
3.28359 2.49057 5.59562 0.000561 -0.009225 -0.004086
5.98455 3.31569 4.30318 -0.017365 -0.016437 0.008404
2.63820 5.15262 7.22607 -0.002419 0.061491 -0.005440
5.30480 6.38168 3.73990 -0.032568 0.018935 -0.033754
3.19565 1.25960 6.42474 0.006816 -0.011315 0.000152
2.13283 2.59903 4.65739 -0.003600 -0.005168 -0.020432
6.71314 2.56749 3.24622 -0.008597 -0.008510 0.037631
6.82353 3.56311 5.51105 0.016417 -0.007722 -0.017175
1.19801 4.89395 7.46630 -0.047785 0.019880 0.015701
3.40120 5.46566 8.46648 -0.016435 -0.024670 0.015250
3.87824 6.70080 3.44812 0.053161 0.017555 -0.018023
6.19676 7.02907 2.73935 0.020234 0.023255 -0.025620
5.66049 6.90630 5.09985 -0.028851 -0.018089 0.006354
3.48910 6.99259 6.19947 0.179166 0.106013 -0.028494
-----------------------------------------------------------------------------------
total drift: -0.016717 0.010512 0.008269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4111483631 eV
energy without entropy= -90.4265255882 energy(sigma->0) = -90.41627410
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.234 2.978 0.004 4.217
4 1.246 2.945 0.011 4.202
5 0.671 0.957 0.307 1.935
6 0.671 0.957 0.308 1.936
7 0.674 0.961 0.300 1.935
8 0.687 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 160.763
User time (sec): 159.787
System time (sec): 0.976
Elapsed time (sec): 160.937
Maximum memory used (kb): 885516.
Average memory used (kb): N/A
Minor page faults: 150508
Major page faults: 0
Voluntary context switches: 4597