./iterations/neb0_image01_iter58_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 23:10:52
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 0.240 0.472- 5 1.64 6 1.65
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.333 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.619- 18 0.96 7 1.66
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.530 0.638 0.374- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.642- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.683 0.356 0.551- 6 1.49
13 0.120 0.491 0.746- 7 1.49
14 0.341 0.544 0.847- 7 1.49
15 0.388 0.670 0.346- 8 1.48
16 0.618 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.346 0.703 0.620- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467726030 0.240385310 0.472362930
0.551645270 0.475198270 0.368309290
0.333428100 0.379649440 0.658250970
0.270080810 0.644267890 0.619465010
0.328401630 0.248993700 0.559109880
0.598438880 0.331341990 0.430909060
0.264904230 0.514940680 0.722811830
0.529638220 0.637979670 0.374277840
0.319304420 0.125275080 0.641551660
0.213199540 0.260224560 0.465016320
0.671166520 0.256541140 0.325429150
0.682815780 0.355510600 0.551465120
0.120116570 0.491093110 0.745880070
0.341220530 0.544379240 0.847099020
0.387582640 0.670373820 0.345662000
0.618342250 0.702950150 0.273639430
0.565593620 0.690592140 0.510234250
0.346481110 0.702821160 0.619584170
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)
0.46772603 0.24038531 0.47236293
0.55164527 0.47519827 0.36830929
0.33342810 0.37964944 0.65825097
0.27008081 0.64426789 0.61946501
0.32840163 0.24899370 0.55910988
0.59843888 0.33134199 0.43090906
0.26490423 0.51494068 0.72281183
0.52963822 0.63797967 0.37427784
0.31930442 0.12527508 0.64155166
0.21319954 0.26022456 0.46501632
0.67116652 0.25654114 0.32542915
0.68281578 0.35551060 0.55146512
0.12011657 0.49109311 0.74588007
0.34122053 0.54437924 0.84709902
0.38758264 0.67037382 0.34566200
0.61834225 0.70295015 0.27363943
0.56559362 0.69059214 0.51023425
0.34648111 0.70282116 0.61958417
position of ions in cartesian coordinates (Angst):
4.67726030 2.40385310 4.72362930
5.51645270 4.75198270 3.68309290
3.33428100 3.79649440 6.58250970
2.70080810 6.44267890 6.19465010
3.28401630 2.48993700 5.59109880
5.98438880 3.31341990 4.30909060
2.64904230 5.14940680 7.22811830
5.29638220 6.37979670 3.74277840
3.19304420 1.25275080 6.41551660
2.13199540 2.60224560 4.65016320
6.71166520 2.56541140 3.25429150
6.82815780 3.55510600 5.51465120
1.20116570 4.91093110 7.45880070
3.41220530 5.44379240 8.47099020
3.87582640 6.70373820 3.45662000
6.18342250 7.02950150 2.73639430
5.65593620 6.90592140 5.10234250
3.46481110 7.02821160 6.19584170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4063 (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) : 0.3667355E+03 (-0.1429867E+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 = 877.46867882
-Hartree energ DENC = -2671.80040918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88052171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00535980
eigenvalues EBANDS = -271.53273022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.73551931 eV
energy without entropy = 366.74087911 energy(sigma->0) = 366.73730591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632769E+03 (-0.3498522E+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 = 877.46867882
-Hartree energ DENC = -2671.80040918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88052171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00224171
eigenvalues EBANDS = -634.81724811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45860292 eV
energy without entropy = 3.45636122 energy(sigma->0) = 3.45785569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9908997E+02 (-0.9874732E+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 = 877.46867882
-Hartree energ DENC = -2671.80040918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88052171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01991126
eigenvalues EBANDS = -733.92489143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63137085 eV
energy without entropy = -95.65128211 energy(sigma->0) = -95.63800793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4573066E+01 (-0.4563414E+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 = 877.46867882
-Hartree energ DENC = -2671.80040918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88052171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02503369
eigenvalues EBANDS = -738.50307991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20443689 eV
energy without entropy = -100.22947058 energy(sigma->0) = -100.21278145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9146149E-01 (-0.9140764E-01)
number of electron 50.0000089 magnetization
augmentation part 2.6738907 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2671.80040918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88052171
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02463196
eigenvalues EBANDS = -738.59413967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29589838 eV
energy without entropy = -100.32053034 energy(sigma->0) = -100.30410903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8623254E+01 (-0.3118282E+01)
number of electron 50.0000074 magnetization
augmentation part 2.1103842 magnetization
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2774.81683518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64251399
PAW double counting = 3102.48370085 -3040.89882445
entropy T*S EENTRO = 0.01743104
eigenvalues EBANDS = -632.20446038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67264412 eV
energy without entropy = -91.69007516 energy(sigma->0) = -91.67845446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8113307E+00 (-0.1829553E+00)
number of electron 50.0000072 magnetization
augmentation part 2.0237134 magnetization
Broyden mixing:
rms(total) = 0.48383E+00 rms(broyden)= 0.48376E+00
rms(prec ) = 0.59020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
1.1389 1.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2800.93464654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72536113
PAW double counting = 4722.01609433 -4660.54178137
entropy T*S EENTRO = 0.01633909
eigenvalues EBANDS = -607.24651013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86131347 eV
energy without entropy = -90.87765256 energy(sigma->0) = -90.86675983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811577E+00 (-0.5548125E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0465774 magnetization
Broyden mixing:
rms(total) = 0.16837E+00 rms(broyden)= 0.16836E+00
rms(prec ) = 0.22909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2067 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2815.95110670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96411621
PAW double counting = 5434.21310871 -5372.74158442
entropy T*S EENTRO = 0.01576712
eigenvalues EBANDS = -593.08428674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48015581 eV
energy without entropy = -90.49592293 energy(sigma->0) = -90.48541151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8604355E-01 (-0.1377096E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0500127 magnetization
Broyden mixing:
rms(total) = 0.42906E-01 rms(broyden)= 0.42883E-01
rms(prec ) = 0.85292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
2.3685 1.1082 1.1082 1.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2832.04928318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99946136
PAW double counting = 5743.44933688 -5682.03342595
entropy T*S EENTRO = 0.01556187
eigenvalues EBANDS = -577.87959325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39411226 eV
energy without entropy = -90.40967413 energy(sigma->0) = -90.39929955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5687095E-02 (-0.4601758E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0390530 magnetization
Broyden mixing:
rms(total) = 0.31705E-01 rms(broyden)= 0.31691E-01
rms(prec ) = 0.54018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
2.2835 2.2835 0.9094 1.1168 1.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2840.77819323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36449418
PAW double counting = 5777.00600757 -5715.60460204
entropy T*S EENTRO = 0.01535188
eigenvalues EBANDS = -569.49531352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38842516 eV
energy without entropy = -90.40377704 energy(sigma->0) = -90.39354246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3807437E-02 (-0.6886480E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0411780 magnetization
Broyden mixing:
rms(total) = 0.14401E-01 rms(broyden)= 0.14399E-01
rms(prec ) = 0.32734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
2.6881 1.9424 1.0477 1.1480 1.2314 1.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2841.88925079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32107434
PAW double counting = 5725.92595525 -5664.49237611
entropy T*S EENTRO = 0.01523381
eigenvalues EBANDS = -568.37669912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39223260 eV
energy without entropy = -90.40746641 energy(sigma->0) = -90.39731054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3462760E-02 (-0.6749506E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0454423 magnetization
Broyden mixing:
rms(total) = 0.12468E-01 rms(broyden)= 0.12457E-01
rms(prec ) = 0.22779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
2.6937 2.5576 0.9517 1.1320 1.1320 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2844.28542668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39080145
PAW double counting = 5723.55463606 -5662.10800268
entropy T*S EENTRO = 0.01515218
eigenvalues EBANDS = -566.06668571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39569536 eV
energy without entropy = -90.41084754 energy(sigma->0) = -90.40074609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2813186E-02 (-0.1224209E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0448135 magnetization
Broyden mixing:
rms(total) = 0.78283E-02 rms(broyden)= 0.78276E-02
rms(prec ) = 0.14785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6682
3.4369 2.5137 2.0696 0.9293 1.0894 1.0894 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2845.14607496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37399355
PAW double counting = 5703.56287945 -5642.11249688
entropy T*S EENTRO = 0.01515475
eigenvalues EBANDS = -565.19579447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39850855 eV
energy without entropy = -90.41366329 energy(sigma->0) = -90.40356013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2947924E-02 (-0.1621957E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0430447 magnetization
Broyden mixing:
rms(total) = 0.61684E-02 rms(broyden)= 0.61646E-02
rms(prec ) = 0.95835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7247
4.3958 2.5283 2.3287 1.1457 1.1457 1.0760 0.9004 1.0010 1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2846.62377648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41158701
PAW double counting = 5715.83518087 -5654.38621949
entropy T*S EENTRO = 0.01511839
eigenvalues EBANDS = -563.75717678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40145647 eV
energy without entropy = -90.41657486 energy(sigma->0) = -90.40649593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2175388E-02 (-0.4541533E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0420794 magnetization
Broyden mixing:
rms(total) = 0.44432E-02 rms(broyden)= 0.44417E-02
rms(prec ) = 0.64872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7453
5.0486 2.6547 2.3248 1.0602 1.0602 1.3188 1.0805 1.0805 0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2847.11449405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42340971
PAW double counting = 5719.58603175 -5658.13984176
entropy T*S EENTRO = 0.01508655
eigenvalues EBANDS = -563.27765408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40363186 eV
energy without entropy = -90.41871841 energy(sigma->0) = -90.40866071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1136619E-02 (-0.6332198E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0437670 magnetization
Broyden mixing:
rms(total) = 0.34588E-02 rms(broyden)= 0.34552E-02
rms(prec ) = 0.48806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8209
5.6319 2.9011 2.6459 1.6578 0.9882 0.9882 1.1332 1.1332 1.0514 1.0389
0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2847.06895886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41224440
PAW double counting = 5714.91063197 -5653.46062263
entropy T*S EENTRO = 0.01507558
eigenvalues EBANDS = -563.31696894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40476848 eV
energy without entropy = -90.41984405 energy(sigma->0) = -90.40979367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 758
total energy-change (2. order) :-0.9296249E-03 (-0.1822730E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0439174 magnetization
Broyden mixing:
rms(total) = 0.22017E-02 rms(broyden)= 0.22011E-02
rms(prec ) = 0.28390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7994
6.2272 2.9622 2.5080 1.9597 0.9733 0.9733 1.1248 1.1248 0.9799 0.9799
0.9424 0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2847.14587150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41141749
PAW double counting = 5716.28609178 -5654.83625066
entropy T*S EENTRO = 0.01508345
eigenvalues EBANDS = -563.23999868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40569810 eV
energy without entropy = -90.42078155 energy(sigma->0) = -90.41072592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1570372E-03 (-0.4133139E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0439034 magnetization
Broyden mixing:
rms(total) = 0.15092E-02 rms(broyden)= 0.15089E-02
rms(prec ) = 0.19969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8684
6.5725 3.3246 2.4551 2.3090 1.4506 0.9783 0.9783 1.1365 1.1365 1.0844
1.0844 0.8894 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2847.09490269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40804670
PAW double counting = 5715.59243654 -5654.14212386
entropy T*S EENTRO = 0.01508298
eigenvalues EBANDS = -563.28822483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40585514 eV
energy without entropy = -90.42093812 energy(sigma->0) = -90.41088280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2657087E-03 (-0.5450432E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0434913 magnetization
Broyden mixing:
rms(total) = 0.37718E-03 rms(broyden)= 0.37576E-03
rms(prec ) = 0.59042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
7.2849 3.9311 2.6430 2.2981 1.5913 0.9623 0.9623 1.1090 1.1090 1.0797
1.0797 0.9611 0.8598 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2847.10775860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40882405
PAW double counting = 5717.47898698 -5656.02907077
entropy T*S EENTRO = 0.01508087
eigenvalues EBANDS = -563.27601339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40612085 eV
energy without entropy = -90.42120172 energy(sigma->0) = -90.41114781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5630870E-04 (-0.5427479E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0434473 magnetization
Broyden mixing:
rms(total) = 0.42763E-03 rms(broyden)= 0.42752E-03
rms(prec ) = 0.56354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9085
7.4556 4.0562 2.6487 2.2722 1.8938 0.9850 0.9850 1.1295 1.1295 1.1623
1.1623 0.9805 0.9805 0.9369 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2847.09982435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40859214
PAW double counting = 5717.62641805 -5656.17661634
entropy T*S EENTRO = 0.01508050
eigenvalues EBANDS = -563.28365717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40617716 eV
energy without entropy = -90.42125766 energy(sigma->0) = -90.41120399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4443363E-04 (-0.5143660E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0434171 magnetization
Broyden mixing:
rms(total) = 0.34323E-03 rms(broyden)= 0.34315E-03
rms(prec ) = 0.42990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
7.7568 4.7323 2.7452 2.7452 2.0132 1.5704 0.9786 0.9786 1.1618 1.1618
1.1421 1.1421 0.9382 0.9382 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2847.09813644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40886462
PAW double counting = 5717.35502176 -5655.90538723
entropy T*S EENTRO = 0.01508075
eigenvalues EBANDS = -563.28549506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40622159 eV
energy without entropy = -90.42130234 energy(sigma->0) = -90.41124851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2169474E-04 (-0.3999621E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0434602 magnetization
Broyden mixing:
rms(total) = 0.25152E-03 rms(broyden)= 0.25145E-03
rms(prec ) = 0.31385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9372
7.7909 4.7735 2.8052 2.8052 2.1097 1.7208 0.9832 0.9832 1.1320 1.1320
1.0980 1.0980 0.9539 0.9539 0.9131 0.8402 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2847.08383944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40815369
PAW double counting = 5716.71544411 -5655.26571929
entropy T*S EENTRO = 0.01508005
eigenvalues EBANDS = -563.29919242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40624329 eV
energy without entropy = -90.42132333 energy(sigma->0) = -90.41126997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2414301E-05 (-0.1605980E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0434602 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.46867882
-Hartree energ DENC = -2847.08231328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40803386
PAW double counting = 5716.57000766 -5655.12023655
entropy T*S EENTRO = 0.01507893
eigenvalues EBANDS = -563.30064633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40624570 eV
energy without entropy = -90.42132463 energy(sigma->0) = -90.41127201
--------------------------------------------------------------------------------------------------------
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 -79.6393 2 -79.6976 3 -79.6879 4 -79.6397 5 -93.1163
6 -93.0858 7 -93.0247 8 -92.7987 9 -39.6492 10 -39.6310
11 -39.6309 12 -39.6182 13 -39.6531 14 -39.6657 15 -39.7263
16 -39.7096 17 -39.8154 18 -44.0512
E-fermi : -5.7730 XC(G=0): -2.6512 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2218 2.00000
2 -24.0170 2.00000
3 -23.6773 2.00000
4 -23.3324 2.00000
5 -14.0647 2.00000
6 -13.4660 2.00000
7 -12.6100 2.00000
8 -11.5838 2.00000
9 -10.5432 2.00000
10 -9.7919 2.00000
11 -9.4424 2.00000
12 -9.3239 2.00000
13 -8.9832 2.00000
14 -8.6034 2.00000
15 -8.4696 2.00000
16 -8.2062 2.00000
17 -7.8686 2.00000
18 -7.6737 2.00000
19 -7.1008 2.00000
20 -6.9290 2.00000
21 -6.7226 2.00000
22 -6.5279 2.00000
23 -6.3441 2.00041
24 -6.1987 2.01033
25 -5.9377 1.99186
26 0.0182 0.00000
27 0.0293 0.00000
28 0.5665 0.00000
29 0.6470 0.00000
30 0.7129 0.00000
31 1.1467 0.00000
32 1.3808 0.00000
33 1.5200 0.00000
34 1.6239 0.00000
35 1.7125 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2224 2.00000
2 -24.0175 2.00000
3 -23.6777 2.00000
4 -23.3329 2.00000
5 -14.0649 2.00000
6 -13.4662 2.00000
7 -12.6105 2.00000
8 -11.5843 2.00000
9 -10.5428 2.00000
10 -9.7918 2.00000
11 -9.4444 2.00000
12 -9.3247 2.00000
13 -8.9832 2.00000
14 -8.6039 2.00000
15 -8.4694 2.00000
16 -8.2062 2.00000
17 -7.8698 2.00000
18 -7.6741 2.00000
19 -7.1034 2.00000
20 -6.9305 2.00000
21 -6.7235 2.00000
22 -6.5287 2.00000
23 -6.3461 2.00039
24 -6.1947 2.01107
25 -5.9415 2.00041
26 0.0401 0.00000
27 0.1541 0.00000
28 0.5611 0.00000
29 0.6735 0.00000
30 0.7615 0.00000
31 0.9470 0.00000
32 1.2861 0.00000
33 1.4502 0.00000
34 1.6680 0.00000
35 1.6944 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2224 2.00000
2 -24.0175 2.00000
3 -23.6777 2.00000
4 -23.3329 2.00000
5 -14.0644 2.00000
6 -13.4660 2.00000
7 -12.6121 2.00000
8 -11.5845 2.00000
9 -10.5405 2.00000
10 -9.7919 2.00000
11 -9.4424 2.00000
12 -9.3270 2.00000
13 -8.9829 2.00000
14 -8.6028 2.00000
15 -8.4739 2.00000
16 -8.2080 2.00000
17 -7.8717 2.00000
18 -7.6735 2.00000
19 -7.0997 2.00000
20 -6.9306 2.00000
21 -6.7199 2.00000
22 -6.5330 2.00000
23 -6.3422 2.00043
24 -6.1990 2.01026
25 -5.9319 1.97725
26 0.0068 0.00000
27 0.0642 0.00000
28 0.5068 0.00000
29 0.6648 0.00000
30 0.9453 0.00000
31 0.9939 0.00000
32 1.1240 0.00000
33 1.5157 0.00000
34 1.5769 0.00000
35 1.7000 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2224 2.00000
2 -24.0175 2.00000
3 -23.6777 2.00000
4 -23.3328 2.00000
5 -14.0650 2.00000
6 -13.4660 2.00000
7 -12.6104 2.00000
8 -11.5846 2.00000
9 -10.5430 2.00000
10 -9.7926 2.00000
11 -9.4440 2.00000
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13 -8.9829 2.00000
14 -8.6029 2.00000
15 -8.4700 2.00000
16 -8.2072 2.00000
17 -7.8696 2.00000
18 -7.6744 2.00000
19 -7.1027 2.00000
20 -6.9275 2.00000
21 -6.7228 2.00000
22 -6.5293 2.00000
23 -6.3460 2.00039
24 -6.1994 2.01019
25 -5.9389 1.99454
26 0.0445 0.00000
27 0.1542 0.00000
28 0.4769 0.00000
29 0.7026 0.00000
30 0.7584 0.00000
31 1.0245 0.00000
32 1.2429 0.00000
33 1.4231 0.00000
34 1.6010 0.00000
35 1.7243 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2224 2.00000
2 -24.0175 2.00000
3 -23.6777 2.00000
4 -23.3328 2.00000
5 -14.0644 2.00000
6 -13.4659 2.00000
7 -12.6122 2.00000
8 -11.5843 2.00000
9 -10.5398 2.00000
10 -9.7914 2.00000
11 -9.4440 2.00000
12 -9.3274 2.00000
13 -8.9823 2.00000
14 -8.6026 2.00000
15 -8.4734 2.00000
16 -8.2073 2.00000
17 -7.8722 2.00000
18 -7.6733 2.00000
19 -7.1017 2.00000
20 -6.9314 2.00000
21 -6.7198 2.00000
22 -6.5331 2.00000
23 -6.3436 2.00041
24 -6.1941 2.01120
25 -5.9350 1.98521
26 0.0307 0.00000
27 0.1452 0.00000
28 0.5911 0.00000
29 0.7001 0.00000
30 0.8385 0.00000
31 1.0323 0.00000
32 1.2023 0.00000
33 1.3089 0.00000
34 1.5454 0.00000
35 1.5780 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2222 2.00000
2 -24.0174 2.00000
3 -23.6777 2.00000
4 -23.3330 2.00000
5 -14.0645 2.00000
6 -13.4657 2.00000
7 -12.6123 2.00000
8 -11.5847 2.00000
9 -10.5400 2.00000
10 -9.7923 2.00000
11 -9.4436 2.00000
12 -9.3269 2.00000
13 -8.9819 2.00000
14 -8.6017 2.00000
15 -8.4740 2.00000
16 -8.2084 2.00000
17 -7.8722 2.00000
18 -7.6738 2.00000
19 -7.1007 2.00000
20 -6.9285 2.00000
21 -6.7193 2.00000
22 -6.5337 2.00000
23 -6.3434 2.00042
24 -6.1989 2.01029
25 -5.9317 1.97687
26 0.0776 0.00000
27 0.1149 0.00000
28 0.4928 0.00000
29 0.7019 0.00000
30 0.8258 0.00000
31 1.0281 0.00000
32 1.1682 0.00000
33 1.3800 0.00000
34 1.5044 0.00000
35 1.7316 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2223 2.00000
2 -24.0175 2.00000
3 -23.6776 2.00000
4 -23.3329 2.00000
5 -14.0649 2.00000
6 -13.4660 2.00000
7 -12.6106 2.00000
8 -11.5844 2.00000
9 -10.5422 2.00000
10 -9.7921 2.00000
11 -9.4455 2.00000
12 -9.3245 2.00000
13 -8.9823 2.00000
14 -8.6027 2.00000
15 -8.4695 2.00000
16 -8.2066 2.00000
17 -7.8703 2.00000
18 -7.6743 2.00000
19 -7.1046 2.00000
20 -6.9283 2.00000
21 -6.7225 2.00000
22 -6.5296 2.00000
23 -6.3474 2.00037
24 -6.1945 2.01111
25 -5.9417 2.00090
26 0.0540 0.00000
27 0.2519 0.00000
28 0.6075 0.00000
29 0.6656 0.00000
30 0.8340 0.00000
31 0.9716 0.00000
32 1.1938 0.00000
33 1.3041 0.00000
34 1.4496 0.00000
35 1.5980 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2219 2.00000
2 -24.0171 2.00000
3 -23.6773 2.00000
4 -23.3325 2.00000
5 -14.0643 2.00000
6 -13.4656 2.00000
7 -12.6120 2.00000
8 -11.5841 2.00000
9 -10.5390 2.00000
10 -9.7915 2.00000
11 -9.4448 2.00000
12 -9.3269 2.00000
13 -8.9810 2.00000
14 -8.6011 2.00000
15 -8.4730 2.00000
16 -8.2075 2.00000
17 -7.8724 2.00000
18 -7.6730 2.00000
19 -7.1022 2.00000
20 -6.9286 2.00000
21 -6.7185 2.00000
22 -6.5337 2.00000
23 -6.3442 2.00041
24 -6.1934 2.01133
25 -5.9345 1.98396
26 0.0845 0.00000
27 0.1952 0.00000
28 0.5840 0.00000
29 0.6327 0.00000
30 0.9364 0.00000
31 1.1077 0.00000
32 1.1762 0.00000
33 1.3136 0.00000
34 1.5052 0.00000
35 1.5891 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
13.670 -16.750 -0.047 -0.022 0.005 0.059 0.028 -0.006
-16.750 20.552 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.241 0.010 -0.036 12.649 -0.014 0.048
-0.022 0.028 0.010 -10.241 0.059 -0.014 12.649 -0.079
0.005 -0.006 -0.036 0.059 -10.336 0.048 -0.079 12.776
0.059 -0.075 12.649 -0.014 0.048 -15.543 0.018 -0.065
0.028 -0.035 -0.014 12.649 -0.079 0.018 -15.542 0.107
-0.006 0.007 0.048 -0.079 12.776 -0.065 0.107 -15.713
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.163 0.075 -0.016 0.066 0.030 -0.006
0.570 0.140 0.152 0.071 -0.015 0.030 0.014 -0.003
0.163 0.152 2.270 -0.020 0.070 0.282 -0.014 0.049
0.075 0.071 -0.020 2.285 -0.118 -0.014 0.284 -0.082
-0.016 -0.015 0.070 -0.118 2.457 0.049 -0.082 0.412
0.066 0.030 0.282 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.082 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 -0.20233 1001.85864 -124.18969 -58.71215 -27.02653 -579.10176
Hartree 735.77450 1415.81079 695.51221 -60.37718 -13.76892 -424.28646
E(xc) -204.20250 -203.45771 -204.47267 0.08216 -0.00804 -0.28357
Local -1313.44140 -2968.25515 -1168.45601 127.83913 39.56258 992.96058
n-local 17.18248 16.31566 15.67819 0.35539 -0.48013 -0.11907
augment 7.09445 6.35267 8.32916 -0.65584 0.13933 0.35773
Kinetic 747.49089 720.68695 767.10130 -8.28918 1.58948 10.23641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7708459 -3.1551005 -2.9644516 0.2423319 0.0077674 -0.2361499
in kB -4.4393864 -5.0550306 -4.7495772 0.3882586 0.0124448 -0.3783540
external PRESSURE = -4.7479981 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.633E+02 0.338E+02 -.206E+03 -.723E+02 -.187E+01 0.192E+02 0.896E+01 0.836E-05 -.455E-03 0.156E-03
-.597E+02 -.437E+02 0.134E+03 0.549E+02 0.395E+02 -.148E+03 0.478E+01 0.417E+01 0.140E+02 0.441E-03 0.249E-03 -.115E-04
0.130E+02 0.468E+02 -.126E+03 0.122E+01 -.472E+02 0.134E+03 -.142E+02 0.490E+00 -.738E+01 -.383E-03 -.361E-03 0.151E-03
0.110E+03 -.152E+03 0.252E+02 -.142E+03 0.153E+03 -.452E+02 0.318E+02 -.907E+00 0.201E+02 -.428E-03 0.755E-03 0.186E-03
0.118E+03 0.132E+03 -.181E+01 -.121E+03 -.134E+03 0.148E+01 0.265E+01 0.204E+01 0.295E+00 -.454E-03 -.732E-03 -.617E-04
-.163E+03 0.638E+02 0.180E+02 0.166E+03 -.647E+02 -.175E+02 -.358E+01 0.893E+00 -.483E+00 0.524E-03 -.380E-03 0.154E-03
0.792E+02 -.255E+02 -.147E+03 -.807E+02 0.269E+02 0.150E+03 0.157E+01 -.135E+01 -.321E+01 -.386E-03 0.900E-03 0.148E-03
-.205E+02 -.144E+03 0.446E+02 0.199E+02 0.148E+03 -.448E+02 0.721E+00 -.339E+01 0.200E+00 -.608E-04 0.726E-03 0.606E-05
0.121E+02 0.425E+02 -.252E+02 -.123E+02 -.451E+02 0.269E+02 0.189E+00 0.263E+01 -.175E+01 -.571E-04 -.922E-04 0.229E-04
0.443E+02 0.123E+02 0.284E+02 -.467E+02 -.121E+02 -.303E+02 0.242E+01 -.232E+00 0.200E+01 -.509E-04 -.651E-04 0.378E-04
-.338E+02 0.269E+02 0.331E+02 0.353E+02 -.285E+02 -.354E+02 -.157E+01 0.162E+01 0.229E+01 0.558E-04 -.754E-04 -.202E-04
-.420E+02 0.144E+01 -.317E+02 0.438E+02 -.936E+00 0.342E+02 -.178E+01 -.502E+00 -.254E+01 0.798E-04 -.318E-04 0.490E-04
0.479E+02 0.311E+01 -.207E+02 -.510E+02 -.363E+01 0.212E+02 0.312E+01 0.484E+00 -.494E+00 -.519E-04 0.199E-04 0.304E-04
-.129E+02 -.120E+02 -.467E+02 0.145E+02 0.126E+02 0.494E+02 -.162E+01 -.611E+00 -.264E+01 -.139E-07 0.628E-04 0.795E-04
0.300E+02 -.233E+02 0.232E+02 -.331E+02 0.240E+02 -.239E+02 0.305E+01 -.679E+00 0.596E+00 0.295E-04 0.825E-04 0.870E-06
-.244E+02 -.266E+02 0.291E+02 0.263E+02 0.280E+02 -.312E+02 -.186E+01 -.136E+01 0.211E+01 -.213E-04 0.709E-04 -.222E-05
-.217E+02 -.291E+02 -.243E+02 0.225E+02 0.301E+02 0.269E+02 -.781E+00 -.106E+01 -.269E+01 -.172E-04 0.820E-04 -.252E-05
-.616E+02 -.745E+02 -.520E+01 0.686E+02 0.800E+02 0.505E+01 -.665E+01 -.536E+01 0.164E+00 -.318E-03 -.124E-03 0.304E-04
-----------------------------------------------------------------------------------------------
-.164E+02 -.161E+02 -.296E+02 -.568E-13 0.853E-13 -.400E-13 0.164E+02 0.161E+02 0.296E+02 -.109E-02 0.631E-03 0.955E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67726 2.40385 4.72363 0.031080 0.045763 0.001199
5.51645 4.75198 3.68309 -0.011942 0.017036 -0.026796
3.33428 3.79649 6.58251 -0.069138 0.087965 0.067919
2.70081 6.44268 6.19465 -0.361406 -0.315657 0.091030
3.28402 2.48994 5.59110 -0.017570 -0.059020 -0.033177
5.98439 3.31342 4.30909 -0.026244 -0.029327 0.000387
2.64904 5.14941 7.22812 0.031763 0.065044 -0.116358
5.29638 6.37980 3.74278 0.113618 0.026498 0.006369
3.19304 1.25275 6.41552 -0.003286 0.035732 -0.009255
2.13200 2.60225 4.65016 0.025226 0.002866 0.023294
6.71167 2.56541 3.25429 0.018689 -0.016413 0.000586
6.82816 3.55511 5.51465 -0.004596 -0.001814 -0.004269
1.20117 4.91093 7.45880 0.010588 -0.036284 0.017889
3.41221 5.44379 8.47099 -0.017634 0.006863 0.033843
3.87583 6.70374 3.45662 -0.049175 0.010050 -0.041618
6.18342 7.02950 2.73639 0.006131 0.003410 -0.004969
5.65594 6.90592 5.10234 -0.029531 -0.016006 -0.018820
3.46481 7.02821 6.19584 0.353423 0.173293 0.012748
-----------------------------------------------------------------------------------
total drift: -0.009975 -0.000468 0.016294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4062456999 eV
energy without entropy= -90.4213246286 energy(sigma->0) = -90.41127201
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.004 4.215
4 1.244 2.950 0.011 4.205
5 0.671 0.956 0.306 1.934
6 0.671 0.957 0.308 1.937
7 0.673 0.958 0.298 1.929
8 0.687 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 148.597
User time (sec): 147.322
System time (sec): 1.276
Elapsed time (sec): 148.712
Maximum memory used (kb): 884864.
Average memory used (kb): N/A
Minor page faults: 180220
Major page faults: 0
Voluntary context switches: 2026