./iterations/neb0_image07_iter5_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:41:02
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 0.471 0.224 0.489- 6 1.61 5 1.66
2 0.563 0.458 0.388- 8 1.61 6 1.69
3 0.330 0.355 0.671- 5 1.58 7 1.70
4 0.346 0.609 0.557- 7 1.74 8 2.03
5 0.333 0.226 0.580- 9 1.47 10 1.48 3 1.58 1 1.66
6 0.604 0.303 0.442- 11 1.48 12 1.48 1 1.61 2 1.69
7 0.283 0.517 0.691- 14 1.47 13 1.48 3 1.70 4 1.74
8 0.510 0.603 0.435- 17 1.44 16 1.60 2 1.61 4 2.03
9 0.336 0.111 0.673- 5 1.47
10 0.217 0.222 0.488- 5 1.48
11 0.663 0.232 0.327- 6 1.48
12 0.699 0.318 0.555- 6 1.48
13 0.136 0.519 0.687- 7 1.48
14 0.345 0.561 0.817- 7 1.47
15 0.336 0.836 0.401-
16 0.525 0.687 0.300- 8 1.60
17 0.596 0.673 0.526- 8 1.44
18 0.316 0.819 0.505-
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)
0.471378980 0.223905660 0.488831680
0.563281150 0.457870380 0.387813310
0.329768930 0.355078230 0.670652370
0.346493980 0.608844350 0.556576030
0.333203400 0.226006210 0.580065220
0.603574150 0.302958590 0.442366390
0.283350770 0.517284000 0.690890400
0.509517650 0.602668590 0.434945830
0.336169710 0.111410090 0.672882520
0.217010610 0.221932810 0.488065900
0.663007080 0.232265110 0.326914910
0.698761860 0.317866040 0.555000680
0.135542450 0.519145190 0.686795510
0.344727080 0.560588520 0.817107450
0.336304590 0.836445520 0.401254850
0.525407220 0.686836410 0.299605820
0.596092520 0.672761700 0.526498410
0.316494010 0.818650580 0.504790740
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)
0.47137898 0.22390566 0.48883168
0.56328115 0.45787038 0.38781331
0.32976893 0.35507823 0.67065237
0.34649398 0.60884435 0.55657603
0.33320340 0.22600621 0.58006522
0.60357415 0.30295859 0.44236639
0.28335077 0.51728400 0.69089040
0.50951765 0.60266859 0.43494583
0.33616971 0.11141009 0.67288252
0.21701061 0.22193281 0.48806590
0.66300708 0.23226511 0.32691491
0.69876186 0.31786604 0.55500068
0.13554245 0.51914519 0.68679551
0.34472708 0.56058852 0.81710745
0.33630459 0.83644552 0.40125485
0.52540722 0.68683641 0.29960582
0.59609252 0.67276170 0.52649841
0.31649401 0.81865058 0.50479074
position of ions in cartesian coordinates (Angst):
4.71378980 2.23905660 4.88831680
5.63281150 4.57870380 3.87813310
3.29768930 3.55078230 6.70652370
3.46493980 6.08844350 5.56576030
3.33203400 2.26006210 5.80065220
6.03574150 3.02958590 4.42366390
2.83350770 5.17284000 6.90890400
5.09517650 6.02668590 4.34945830
3.36169710 1.11410090 6.72882520
2.17010610 2.21932810 4.88065900
6.63007080 2.32265110 3.26914910
6.98761860 3.17866040 5.55000680
1.35542450 5.19145190 6.86795510
3.44727080 5.60588520 8.17107450
3.36304590 8.36445520 4.01254850
5.25407220 6.86836410 2.99605820
5.96092520 6.72761700 5.26498410
3.16494010 8.18650580 5.04790740
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3639965E+03 (-0.1420275E+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 = 962.33957616
-Hartree energ DENC = -2770.60079822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14797685
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00504922
eigenvalues EBANDS = -259.60997483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.99654873 eV
energy without entropy = 364.00159795 energy(sigma->0) = 363.99823181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3595396E+03 (-0.3468919E+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 = 962.33957616
-Hartree energ DENC = -2770.60079822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14797685
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00344293
eigenvalues EBANDS = -619.15804263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.45697309 eV
energy without entropy = 4.45353016 energy(sigma->0) = 4.45582545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9804157E+02 (-0.9759210E+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 = 962.33957616
-Hartree energ DENC = -2770.60079822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14797685
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01345049
eigenvalues EBANDS = -717.20961906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.58459579 eV
energy without entropy = -93.59804628 energy(sigma->0) = -93.58907928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4420177E+01 (-0.4401490E+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 = 962.33957616
-Hartree energ DENC = -2770.60079822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14797685
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01219423
eigenvalues EBANDS = -721.62854026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.00477324 eV
energy without entropy = -98.01696747 energy(sigma->0) = -98.00883798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9224103E-01 (-0.9219504E-01)
number of electron 49.9999994 magnetization
augmentation part 2.6576343 magnetization
Broyden mixing:
rms(total) = 0.21893E+01 rms(broyden)= 0.21884E+01
rms(prec ) = 0.27076E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2770.60079822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14797685
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01214484
eigenvalues EBANDS = -721.72073189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.09701427 eV
energy without entropy = -98.10915911 energy(sigma->0) = -98.10106255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8473638E+01 (-0.3181638E+01)
number of electron 49.9999994 magnetization
augmentation part 2.0439710 magnetization
Broyden mixing:
rms(total) = 0.11437E+01 rms(broyden)= 0.11433E+01
rms(prec ) = 0.12742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2871.43080886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.77555203
PAW double counting = 3029.87750781 -2968.17525325
entropy T*S EENTRO = 0.01346813
eigenvalues EBANDS = -617.65856933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62337611 eV
energy without entropy = -89.63684424 energy(sigma->0) = -89.62786549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7547205E+00 (-0.1704444E+00)
number of electron 49.9999993 magnetization
augmentation part 1.9826959 magnetization
Broyden mixing:
rms(total) = 0.48641E+00 rms(broyden)= 0.48635E+00
rms(prec ) = 0.59359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
1.0713 1.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2891.26997578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.42995179
PAW double counting = 4452.94327808 -4391.25459761
entropy T*S EENTRO = 0.01543497
eigenvalues EBANDS = -598.70747440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86865559 eV
energy without entropy = -88.88409055 energy(sigma->0) = -88.87380058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3744307E+00 (-0.6467438E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0018844 magnetization
Broyden mixing:
rms(total) = 0.16890E+00 rms(broyden)= 0.16888E+00
rms(prec ) = 0.23146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
2.1544 1.0870 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2907.34300754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70926999
PAW double counting = 5177.83400772 -5116.14004404
entropy T*S EENTRO = 0.01518938
eigenvalues EBANDS = -583.54436773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49422486 eV
energy without entropy = -88.50941424 energy(sigma->0) = -88.49928799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.8597464E-01 (-0.1597790E-01)
number of electron 49.9999994 magnetization
augmentation part 1.9963368 magnetization
Broyden mixing:
rms(total) = 0.53091E-01 rms(broyden)= 0.53063E-01
rms(prec ) = 0.94644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
2.2602 1.1903 0.9953 0.9953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2923.23094923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68025723
PAW double counting = 5435.40252244 -5373.76058327
entropy T*S EENTRO = 0.01354010
eigenvalues EBANDS = -568.48776485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40825022 eV
energy without entropy = -88.42179032 energy(sigma->0) = -88.41276359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9494325E-02 (-0.1670761E-02)
number of electron 49.9999994 magnetization
augmentation part 1.9954768 magnetization
Broyden mixing:
rms(total) = 0.29787E-01 rms(broyden)= 0.29780E-01
rms(prec ) = 0.65032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
2.3144 1.8682 1.0488 1.0488 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2927.78857661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86180898
PAW double counting = 5448.85517754 -5387.21425712
entropy T*S EENTRO = 0.01451117
eigenvalues EBANDS = -564.10214722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.39875590 eV
energy without entropy = -88.41326707 energy(sigma->0) = -88.40359295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) : 0.9586886E-03 (-0.1419488E-02)
number of electron 49.9999994 magnetization
augmentation part 1.9952645 magnetization
Broyden mixing:
rms(total) = 0.18572E-01 rms(broyden)= 0.18560E-01
rms(prec ) = 0.42242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
2.3309 2.3309 1.0039 1.0039 1.0346 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2932.57299424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99712238
PAW double counting = 5432.78150242 -5371.13116123
entropy T*S EENTRO = 0.01556474
eigenvalues EBANDS = -559.46255864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.39779721 eV
energy without entropy = -88.41336195 energy(sigma->0) = -88.40298545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2977593E-02 (-0.3656557E-03)
number of electron 49.9999994 magnetization
augmentation part 1.9938675 magnetization
Broyden mixing:
rms(total) = 0.99323E-02 rms(broyden)= 0.99282E-02
rms(prec ) = 0.26285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.7889 2.4600 1.2010 1.2010 0.9709 1.0089 1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2935.20995957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04580929
PAW double counting = 5412.74585126 -5351.08351593
entropy T*S EENTRO = 0.01520177
eigenvalues EBANDS = -556.88888898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40077480 eV
energy without entropy = -88.41597657 energy(sigma->0) = -88.40584206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4103514E-02 (-0.2681387E-03)
number of electron 49.9999994 magnetization
augmentation part 1.9966681 magnetization
Broyden mixing:
rms(total) = 0.97014E-02 rms(broyden)= 0.96983E-02
rms(prec ) = 0.16931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6245
3.1981 2.7322 1.9835 0.9126 1.0515 1.0515 1.0335 1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2937.30437139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06718664
PAW double counting = 5397.58874693 -5335.91061174
entropy T*S EENTRO = 0.01545009
eigenvalues EBANDS = -554.83600621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40487832 eV
energy without entropy = -88.42032841 energy(sigma->0) = -88.41002835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3472885E-02 (-0.1019869E-03)
number of electron 49.9999994 magnetization
augmentation part 1.9948122 magnetization
Broyden mixing:
rms(total) = 0.34395E-02 rms(broyden)= 0.34359E-02
rms(prec ) = 0.75502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7521
4.7470 2.6019 2.1601 1.0894 1.0894 1.0299 1.0299 1.1102 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2938.79601007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09595067
PAW double counting = 5403.30624370 -5341.62999460
entropy T*S EENTRO = 0.01579987
eigenvalues EBANDS = -553.37506812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40835120 eV
energy without entropy = -88.42415107 energy(sigma->0) = -88.41361782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2283193E-02 (-0.5531476E-04)
number of electron 49.9999994 magnetization
augmentation part 1.9942180 magnetization
Broyden mixing:
rms(total) = 0.38851E-02 rms(broyden)= 0.38821E-02
rms(prec ) = 0.59751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7590
5.2964 2.5078 2.4279 1.3086 1.0275 1.0275 1.0122 1.0122 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2939.31065732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10112812
PAW double counting = 5405.16107399 -5343.48600629
entropy T*S EENTRO = 0.01608704
eigenvalues EBANDS = -552.86698729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41063439 eV
energy without entropy = -88.42672144 energy(sigma->0) = -88.41599674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1719117E-02 (-0.2686727E-04)
number of electron 49.9999994 magnetization
augmentation part 1.9951064 magnetization
Broyden mixing:
rms(total) = 0.20321E-02 rms(broyden)= 0.20308E-02
rms(prec ) = 0.33097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
6.2393 2.6280 2.6280 1.7508 1.1180 1.1180 0.9828 0.9828 1.0698 1.0698
0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2939.29202302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09343084
PAW double counting = 5405.48145301 -5343.80564096
entropy T*S EENTRO = 0.01606522
eigenvalues EBANDS = -552.88036596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41235351 eV
energy without entropy = -88.42841873 energy(sigma->0) = -88.41770858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.8797853E-03 (-0.1528563E-04)
number of electron 49.9999994 magnetization
augmentation part 1.9950899 magnetization
Broyden mixing:
rms(total) = 0.21598E-02 rms(broyden)= 0.21587E-02
rms(prec ) = 0.29341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
6.8842 3.0020 2.2599 2.2599 1.1563 1.1563 1.0581 0.9207 0.9824 0.9824
1.0234 1.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2939.26417327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08882044
PAW double counting = 5404.83228938 -5343.15659429
entropy T*S EENTRO = 0.01597927
eigenvalues EBANDS = -552.90428218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41323329 eV
energy without entropy = -88.42921256 energy(sigma->0) = -88.41855972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3349031E-03 (-0.6378573E-05)
number of electron 49.9999994 magnetization
augmentation part 1.9953917 magnetization
Broyden mixing:
rms(total) = 0.12144E-02 rms(broyden)= 0.12134E-02
rms(prec ) = 0.16879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8996
7.1792 3.3961 2.5507 2.0866 1.4274 0.9096 0.9096 1.0625 1.0625 1.0093
1.0093 1.0458 1.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2939.21554794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08448133
PAW double counting = 5403.58392454 -5341.90764027
entropy T*S EENTRO = 0.01607433
eigenvalues EBANDS = -552.94958755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41356820 eV
energy without entropy = -88.42964253 energy(sigma->0) = -88.41892631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2090160E-03 (-0.4629149E-05)
number of electron 49.9999994 magnetization
augmentation part 1.9949785 magnetization
Broyden mixing:
rms(total) = 0.52684E-03 rms(broyden)= 0.52560E-03
rms(prec ) = 0.75442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
7.3039 3.7430 2.4369 2.4117 1.6118 1.0329 1.0329 1.0955 1.0955 0.9752
0.9752 0.9117 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2939.27451217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08812818
PAW double counting = 5405.46034569 -5343.78489866
entropy T*S EENTRO = 0.01611275
eigenvalues EBANDS = -552.89368036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41377721 eV
energy without entropy = -88.42988997 energy(sigma->0) = -88.41914813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.9401756E-04 (-0.8064677E-06)
number of electron 49.9999994 magnetization
augmentation part 1.9949242 magnetization
Broyden mixing:
rms(total) = 0.27436E-03 rms(broyden)= 0.27415E-03
rms(prec ) = 0.41542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
7.7474 4.5599 2.6797 2.4221 1.9694 1.0400 1.0400 1.3547 1.0796 1.0796
0.9823 0.9823 0.9328 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2939.25695613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08732356
PAW double counting = 5405.30502936 -5343.62942277
entropy T*S EENTRO = 0.01610796
eigenvalues EBANDS = -552.91068057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41387123 eV
energy without entropy = -88.42997919 energy(sigma->0) = -88.41924055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.5051941E-04 (-0.7634501E-06)
number of electron 49.9999994 magnetization
augmentation part 1.9949300 magnetization
Broyden mixing:
rms(total) = 0.16886E-03 rms(broyden)= 0.16874E-03
rms(prec ) = 0.22445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
7.8564 4.7989 2.6793 2.6793 2.1708 1.6439 1.0454 1.0454 1.0963 1.0963
0.9793 0.9793 0.9927 0.9927 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2939.24725156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08714905
PAW double counting = 5405.07804332 -5343.40226159
entropy T*S EENTRO = 0.01609521
eigenvalues EBANDS = -552.92042354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41392175 eV
energy without entropy = -88.43001696 energy(sigma->0) = -88.41928682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1446034E-04 (-0.2345535E-06)
number of electron 49.9999994 magnetization
augmentation part 1.9949417 magnetization
Broyden mixing:
rms(total) = 0.82948E-04 rms(broyden)= 0.82895E-04
rms(prec ) = 0.11236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9978
7.9718 5.0257 2.9878 2.5679 2.1594 1.9252 1.0550 1.0550 1.0941 1.0941
1.2229 0.9892 0.9892 1.0987 0.9049 0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2939.24597511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08714643
PAW double counting = 5404.74058617 -5343.06476965
entropy T*S EENTRO = 0.01609683
eigenvalues EBANDS = -552.92174824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41393621 eV
energy without entropy = -88.43003304 energy(sigma->0) = -88.41930182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.2111011E-05 (-0.9287139E-07)
number of electron 49.9999994 magnetization
augmentation part 1.9949417 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 962.33957616
-Hartree energ DENC = -2939.24708164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08717851
PAW double counting = 5404.67580051 -5343.00000348
entropy T*S EENTRO = 0.01610285
eigenvalues EBANDS = -552.92066244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41393832 eV
energy without entropy = -88.43004117 energy(sigma->0) = -88.41930594
--------------------------------------------------------------------------------------------------------
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 -79.7337 2 -80.1213 3 -79.5629 4 -78.6862 5 -92.8691
6 -93.2985 7 -93.2134 8 -93.8687 9 -39.4470 10 -39.5244
11 -39.8656 12 -39.8585 13 -39.9526 14 -39.9684 15 -39.2200
16 -39.7971 17 -40.0523 18 -39.4595
E-fermi : -5.3721 XC(G=0): -2.6440 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3378 2.00000
2 -23.9202 2.00000
3 -23.4585 2.00000
4 -21.7327 2.00000
5 -14.1556 2.00000
6 -13.1772 2.00000
7 -12.4744 2.00000
8 -10.5620 2.00000
9 -10.4012 2.00000
10 -9.5663 2.00000
11 -9.3791 2.00000
12 -9.1314 2.00000
13 -8.9318 2.00000
14 -8.5488 2.00000
15 -8.4028 2.00000
16 -8.0428 2.00000
17 -7.8129 2.00000
18 -7.5657 2.00000
19 -7.3392 2.00000
20 -6.9893 2.00000
21 -6.7919 2.00000
22 -6.3530 2.00000
23 -6.0823 2.00001
24 -5.7556 2.02067
25 -5.5308 1.97674
26 -1.0631 -0.00000
27 0.0536 0.00000
28 0.3540 0.00000
29 0.5059 0.00000
30 0.6476 0.00000
31 0.7147 0.00000
32 1.1104 0.00000
33 1.3667 0.00000
34 1.4798 0.00000
35 1.6991 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.9208 2.00000
3 -23.4590 2.00000
4 -21.7332 2.00000
5 -14.1559 2.00000
6 -13.1774 2.00000
7 -12.4749 2.00000
8 -10.5626 2.00000
9 -10.3995 2.00000
10 -9.5682 2.00000
11 -9.3808 2.00000
12 -9.1307 2.00000
13 -8.9324 2.00000
14 -8.5496 2.00000
15 -8.4025 2.00000
16 -8.0438 2.00000
17 -7.8137 2.00000
18 -7.5664 2.00000
19 -7.3399 2.00000
20 -6.9920 2.00000
21 -6.7930 2.00000
22 -6.3491 2.00000
23 -6.0852 2.00001
24 -5.7572 2.02018
25 -5.5337 1.98433
26 -1.0607 -0.00000
27 0.1664 0.00000
28 0.3418 0.00000
29 0.5947 0.00000
30 0.6545 0.00000
31 0.7101 0.00000
32 0.9223 0.00000
33 1.1731 0.00000
34 1.5383 0.00000
35 1.6942 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3383 2.00000
2 -23.9207 2.00000
3 -23.4590 2.00000
4 -21.7332 2.00000
5 -14.1554 2.00000
6 -13.1775 2.00000
7 -12.4764 2.00000
8 -10.5588 2.00000
9 -10.4001 2.00000
10 -9.5583 2.00000
11 -9.3809 2.00000
12 -9.1447 2.00000
13 -8.9288 2.00000
14 -8.5495 2.00000
15 -8.4330 2.00000
16 -8.0403 2.00000
17 -7.8235 2.00000
18 -7.5467 2.00000
19 -7.3014 2.00000
20 -6.9836 2.00000
21 -6.8030 2.00000
22 -6.3586 2.00000
23 -6.0657 2.00001
24 -5.7931 2.01122
25 -5.5321 1.98010
26 -1.0337 -0.00000
27 0.0798 0.00000
28 0.3657 0.00000
29 0.4735 0.00000
30 0.6646 0.00000
31 0.9742 0.00000
32 1.0362 0.00000
33 1.2192 0.00000
34 1.3732 0.00000
35 1.5322 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3383 2.00000
2 -23.9208 2.00000
3 -23.4589 2.00000
4 -21.7332 2.00000
5 -14.1559 2.00000
6 -13.1774 2.00000
7 -12.4748 2.00000
8 -10.5624 2.00000
9 -10.4012 2.00000
10 -9.5669 2.00000
11 -9.3797 2.00000
12 -9.1312 2.00000
13 -8.9330 2.00000
14 -8.5482 2.00000
15 -8.4038 2.00000
16 -8.0443 2.00000
17 -7.8135 2.00000
18 -7.5671 2.00000
19 -7.3402 2.00000
20 -6.9889 2.00000
21 -6.7921 2.00000
22 -6.3531 2.00000
23 -6.0831 2.00001
24 -5.7565 2.02038
25 -5.5336 1.98395
26 -1.0634 -0.00000
27 0.1745 0.00000
28 0.3434 0.00000
29 0.4507 0.00000
30 0.6510 0.00000
31 0.7479 0.00000
32 1.0268 0.00000
33 1.3186 0.00000
34 1.4872 0.00000
35 1.6039 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3383 2.00000
2 -23.9207 2.00000
3 -23.4589 2.00000
4 -21.7332 2.00000
5 -14.1553 2.00000
6 -13.1775 2.00000
7 -12.4766 2.00000
8 -10.5589 2.00000
9 -10.3981 2.00000
10 -9.5598 2.00000
11 -9.3821 2.00000
12 -9.1434 2.00000
13 -8.9289 2.00000
14 -8.5496 2.00000
15 -8.4322 2.00000
16 -8.0407 2.00000
17 -7.8238 2.00000
18 -7.5467 2.00000
19 -7.3012 2.00000
20 -6.9856 2.00000
21 -6.8031 2.00000
22 -6.3542 2.00000
23 -6.0679 2.00001
24 -5.7939 2.01107
25 -5.5343 1.98572
26 -1.0311 -0.00000
27 0.1629 0.00000
28 0.4558 0.00000
29 0.4921 0.00000
30 0.7376 0.00000
31 0.8762 0.00000
32 0.9143 0.00000
33 1.1561 0.00000
34 1.3794 0.00000
35 1.4531 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.9207 2.00000
3 -23.4590 2.00000
4 -21.7332 2.00000
5 -14.1554 2.00000
6 -13.1774 2.00000
7 -12.4765 2.00000
8 -10.5588 2.00000
9 -10.3999 2.00000
10 -9.5583 2.00000
11 -9.3810 2.00000
12 -9.1440 2.00000
13 -8.9296 2.00000
14 -8.5483 2.00000
15 -8.4333 2.00000
16 -8.0415 2.00000
17 -7.8233 2.00000
18 -7.5475 2.00000
19 -7.3016 2.00000
20 -6.9824 2.00000
21 -6.8023 2.00000
22 -6.3579 2.00000
23 -6.0658 2.00001
24 -5.7930 2.01124
25 -5.5340 1.98502
26 -1.0375 -0.00000
27 0.1595 0.00000
28 0.3585 0.00000
29 0.5958 0.00000
30 0.6108 0.00000
31 0.9835 0.00000
32 1.0745 0.00000
33 1.1306 0.00000
34 1.2792 0.00000
35 1.4027 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.9207 2.00000
3 -23.4590 2.00000
4 -21.7332 2.00000
5 -14.1559 2.00000
6 -13.1774 2.00000
7 -12.4750 2.00000
8 -10.5625 2.00000
9 -10.3992 2.00000
10 -9.5683 2.00000
11 -9.3809 2.00000
12 -9.1299 2.00000
13 -8.9331 2.00000
14 -8.5483 2.00000
15 -8.4030 2.00000
16 -8.0447 2.00000
17 -7.8139 2.00000
18 -7.5672 2.00000
19 -7.3400 2.00000
20 -6.9907 2.00000
21 -6.7924 2.00000
22 -6.3485 2.00000
23 -6.0851 2.00001
24 -5.7574 2.02012
25 -5.5358 1.98943
26 -1.0644 -0.00000
27 0.2062 0.00000
28 0.3607 0.00000
29 0.5500 0.00000
30 0.6695 0.00000
31 0.8457 0.00000
32 1.0639 0.00000
33 1.2364 0.00000
34 1.3372 0.00000
35 1.4741 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3378 2.00000
2 -23.9204 2.00000
3 -23.4586 2.00000
4 -21.7328 2.00000
5 -14.1552 2.00000
6 -13.1772 2.00000
7 -12.4765 2.00000
8 -10.5586 2.00000
9 -10.3976 2.00000
10 -9.5595 2.00000
11 -9.3818 2.00000
12 -9.1424 2.00000
13 -8.9293 2.00000
14 -8.5481 2.00000
15 -8.4322 2.00000
16 -8.0416 2.00000
17 -7.8235 2.00000
18 -7.5471 2.00000
19 -7.3007 2.00000
20 -6.9840 2.00000
21 -6.8019 2.00000
22 -6.3530 2.00000
23 -6.0671 2.00001
24 -5.7933 2.01117
25 -5.5355 1.98861
26 -1.0372 -0.00000
27 0.2135 0.00000
28 0.4342 0.00000
29 0.5243 0.00000
30 0.7115 0.00000
31 1.0147 0.00000
32 1.0398 0.00000
33 1.1619 0.00000
34 1.3179 0.00000
35 1.4439 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
13.687 -16.770 -0.042 -0.018 -0.005 0.052 0.022 0.007
-16.770 20.579 0.053 0.023 0.007 -0.067 -0.028 -0.009
-0.042 0.053 -10.253 0.014 -0.038 12.666 -0.019 0.051
-0.018 0.023 0.014 -10.259 0.064 -0.019 12.673 -0.085
-0.005 0.007 -0.038 0.064 -10.356 0.051 -0.085 12.803
0.052 -0.067 12.666 -0.019 0.051 -15.566 0.025 -0.069
0.022 -0.028 -0.019 12.673 -0.085 0.025 -15.576 0.115
0.007 -0.009 0.051 -0.085 12.803 -0.069 0.115 -15.749
total augmentation occupancy for first ion, spin component: 1
3.032 0.584 0.150 0.058 0.024 0.060 0.024 0.009
0.584 0.143 0.134 0.057 0.015 0.027 0.011 0.003
0.150 0.134 2.272 -0.025 0.079 0.279 -0.018 0.051
0.058 0.057 -0.025 2.308 -0.129 -0.018 0.293 -0.087
0.024 0.015 0.079 -0.129 2.483 0.051 -0.088 0.419
0.060 0.027 0.279 -0.018 0.051 0.038 -0.005 0.015
0.024 0.011 -0.018 0.293 -0.088 -0.005 0.043 -0.025
0.009 0.003 0.051 -0.087 0.419 0.015 -0.025 0.079
------------------------ 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 9.57469 1172.67340 -219.91059 -93.15058 -26.68189 -689.36850
Hartree 741.24191 1622.90097 575.10549 -60.28408 -39.20329 -463.52178
E(xc) -202.68391 -202.04178 -202.70139 -0.19601 -0.25582 -0.75362
Local -1329.73883 -3353.98506 -943.29326 148.90774 68.24297 1133.17121
n-local 15.79210 16.61590 18.49466 1.21918 3.65379 1.64862
augment 7.22967 6.58438 7.16597 0.18401 -0.36696 0.80906
Kinetic 743.53769 727.51121 744.55634 3.31706 -0.94204 25.65480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5136450 -2.2079208 -13.0497184 -0.0026797 4.4467596 7.6397904
in kB -12.0381917 -3.5374807 -20.9079631 -0.0042933 7.1244974 12.2402990
external PRESSURE = -12.1612118 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
-----------------------------------------------------------------------------------------------
-.286E+02 0.183E+03 0.606E+02 0.263E+02 -.200E+03 -.678E+02 0.166E+01 0.167E+02 0.739E+01 0.283E-03 -.266E-04 0.998E-05
-.104E+03 -.392E+02 0.160E+03 0.109E+03 0.362E+02 -.181E+03 -.520E+01 0.200E+01 0.212E+02 -.109E-04 0.541E-03 0.286E-03
0.562E+02 0.399E+02 -.175E+03 -.490E+02 -.386E+02 0.192E+03 -.765E+01 0.142E+01 -.157E+02 -.913E-04 0.351E-03 0.168E-03
0.694E+02 -.147E+03 0.184E+02 -.749E+02 0.164E+03 -.279E+02 0.702E+01 -.185E+02 0.902E+01 0.353E-03 0.236E-03 -.531E-04
0.112E+03 0.148E+03 -.596E+01 -.115E+03 -.149E+03 0.817E+01 0.348E+01 -.764E+00 -.310E+01 0.131E-03 0.770E-04 0.431E-04
-.169E+03 0.659E+02 0.358E+02 0.171E+03 -.689E+02 -.348E+02 -.248E+01 0.369E+01 -.141E+01 0.143E-04 -.397E-03 0.286E-03
0.983E+02 -.759E+02 -.127E+03 -.997E+02 0.768E+02 0.130E+03 0.310E+01 -.120E+01 -.493E+01 0.532E-04 0.103E-03 0.468E-04
-.185E+02 -.140E+03 0.432E+02 0.300E+02 0.143E+03 -.439E+02 -.135E+02 -.152E+01 0.138E+01 -.145E-03 0.584E-03 0.304E-03
0.870E+01 0.417E+02 -.313E+02 -.861E+01 -.445E+02 0.334E+02 -.603E-01 0.249E+01 -.209E+01 -.380E-05 -.458E-04 0.156E-04
0.456E+02 0.161E+02 0.265E+02 -.481E+02 -.162E+02 -.286E+02 0.251E+01 0.915E-01 0.197E+01 -.116E-04 0.264E-05 0.202E-04
-.307E+02 0.265E+02 0.374E+02 0.321E+02 -.280E+02 -.400E+02 -.130E+01 0.158E+01 0.255E+01 0.603E-05 -.175E-04 0.102E-04
-.448E+02 0.515E+01 -.293E+02 0.469E+02 -.481E+01 0.318E+02 -.206E+01 -.303E+00 -.244E+01 0.172E-04 0.236E-04 0.337E-04
0.500E+02 -.869E+01 -.120E+02 -.534E+02 0.890E+01 0.119E+02 0.323E+01 0.118E-02 0.134E+00 -.162E-04 0.237E-04 0.297E-04
-.725E+01 -.195E+02 -.478E+02 0.868E+01 0.207E+02 0.509E+02 -.143E+01 -.958E+00 -.281E+01 0.125E-04 0.345E-04 0.103E-04
0.723E+01 -.159E+02 0.266E+02 -.770E+01 0.158E+02 -.246E+02 -.381E+00 -.368E+00 0.222E+01 0.453E-04 -.316E-04 0.148E-04
-.880E+01 -.287E+02 0.375E+02 0.820E+01 0.293E+02 -.385E+02 -.438E+00 -.135E+01 0.217E+01 0.310E-05 0.284E-04 0.284E-04
-.363E+02 -.324E+02 -.201E+02 0.389E+02 0.343E+02 0.230E+02 -.202E+01 -.175E+01 -.217E+01 -.431E-04 0.322E-05 -.740E-06
0.146E+02 -.208E+02 -.831E+01 -.143E+02 0.210E+02 0.622E+01 0.466E+00 0.471E+00 -.228E+01 0.403E-04 -.355E-04 0.340E-04
-----------------------------------------------------------------------------------------------
0.150E+02 -.176E+01 -.112E+02 -.924E-13 0.117E-12 0.231E-13 -.150E+02 0.177E+01 0.112E+02 0.638E-03 0.146E-02 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71379 2.23906 4.88832 -0.594397 -0.383110 0.161001
5.63281 4.57870 3.87813 -0.122236 -1.035162 0.404740
3.29769 3.55078 6.70652 -0.419292 2.739012 1.442633
3.46494 6.08844 5.56576 1.506554 -1.384866 -0.516115
3.33203 2.26006 5.80065 0.170330 -1.426694 -0.886601
6.03574 3.02959 4.42366 0.183332 0.744656 -0.389300
2.83351 5.17284 6.90890 1.702727 -0.344228 -2.784358
5.09518 6.02669 4.34946 -1.943538 1.326478 0.706345
3.36170 1.11410 6.72883 0.030453 -0.314423 -0.036689
2.17011 2.21933 4.88066 -0.069794 -0.051284 -0.141288
6.63007 2.32265 3.26915 0.057859 0.010792 -0.073168
6.98762 3.17866 5.55001 0.091121 0.041077 0.088620
1.35542 5.19145 6.86796 -0.123328 0.218966 0.052944
3.44727 5.60589 8.17107 0.001616 0.175944 0.273379
3.36305 8.36446 4.01255 -0.849345 -0.432310 4.165251
5.25407 6.86836 2.99606 -1.040540 -0.747633 1.199400
5.96093 6.72762 5.26498 0.571590 0.159226 0.699905
3.16494 8.18651 5.04791 0.846887 0.703558 -4.366699
-----------------------------------------------------------------------------------
total drift: -0.011266 0.006529 -0.003628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.4139383221 eV
energy without entropy= -88.4300411704 energy(sigma->0) = -88.41930594
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.985 0.005 4.226
2 1.241 2.955 0.005 4.202
3 1.236 2.985 0.005 4.226
4 1.251 2.815 0.003 4.070
5 0.677 0.989 0.337 2.003
6 0.675 0.958 0.303 1.936
7 0.674 0.899 0.248 1.821
8 0.676 0.854 0.222 1.752
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.120 0.000 0.000 0.121
16 0.137 0.000 0.000 0.138
17 0.157 0.001 0.000 0.157
18 0.114 0.000 0.000 0.114
--------------------------------------------------
tot 9.11 15.45 1.13 25.69
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.231
User time (sec): 162.331
System time (sec): 0.900
Elapsed time (sec): 163.425
Maximum memory used (kb): 894360.
Average memory used (kb): N/A
Minor page faults: 135156
Major page faults: 0
Voluntary context switches: 3212