./iterations/neb0_image04_iter3_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 20:35:20
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 0.469 0.234 0.481- 6 1.62 5 1.65
2 0.564 0.465 0.378- 8 1.64 6 1.67
3 0.331 0.365 0.662- 5 1.57 7 1.68
4 0.311 0.634 0.593- 7 1.74
5 0.331 0.238 0.569- 9 1.48 10 1.48 3 1.57 1 1.65
6 0.603 0.315 0.438- 11 1.48 12 1.48 1 1.62 2 1.67
7 0.273 0.515 0.714- 14 1.43 13 1.44 3 1.68 4 1.74
8 0.519 0.621 0.400- 17 1.44 16 1.44 2 1.64
9 0.327 0.119 0.657- 5 1.48
10 0.216 0.242 0.476- 5 1.48
11 0.669 0.240 0.328- 6 1.48
12 0.692 0.333 0.555- 6 1.48
13 0.129 0.504 0.716- 7 1.44
14 0.343 0.546 0.835- 7 1.43
15 0.362 0.767 0.362-
16 0.569 0.695 0.286- 8 1.44
17 0.578 0.680 0.517- 8 1.44
18 0.324 0.759 0.566-
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)
0.469479750 0.233617730 0.481014270
0.563542970 0.465145900 0.377577920
0.331307120 0.365243110 0.662249170
0.310894460 0.634218380 0.592943870
0.330551790 0.238452960 0.569143010
0.603264240 0.314532690 0.437754290
0.272863220 0.514622580 0.713683080
0.519101550 0.621394130 0.399847870
0.326973030 0.119065550 0.656609690
0.215583830 0.242103890 0.475614900
0.668812810 0.239947950 0.328448390
0.692209670 0.333000700 0.554748230
0.128852660 0.503588230 0.715592830
0.343238330 0.546295300 0.834536730
0.361746800 0.767176460 0.361901310
0.568872980 0.694780560 0.286155630
0.578294810 0.680315520 0.517202820
0.324496120 0.759016340 0.566033990
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)
0.46947975 0.23361773 0.48101427
0.56354297 0.46514590 0.37757792
0.33130712 0.36524311 0.66224917
0.31089446 0.63421838 0.59294387
0.33055179 0.23845296 0.56914301
0.60326424 0.31453269 0.43775429
0.27286322 0.51462258 0.71368308
0.51910155 0.62139413 0.39984787
0.32697303 0.11906555 0.65660969
0.21558383 0.24210389 0.47561490
0.66881281 0.23994795 0.32844839
0.69220967 0.33300070 0.55474823
0.12885266 0.50358823 0.71559283
0.34323833 0.54629530 0.83453673
0.36174680 0.76717646 0.36190131
0.56887298 0.69478056 0.28615563
0.57829481 0.68031552 0.51720282
0.32449612 0.75901634 0.56603399
position of ions in cartesian coordinates (Angst):
4.69479750 2.33617730 4.81014270
5.63542970 4.65145900 3.77577920
3.31307120 3.65243110 6.62249170
3.10894460 6.34218380 5.92943870
3.30551790 2.38452960 5.69143010
6.03264240 3.14532690 4.37754290
2.72863220 5.14622580 7.13683080
5.19101550 6.21394130 3.99847870
3.26973030 1.19065550 6.56609690
2.15583830 2.42103890 4.75614900
6.68812810 2.39947950 3.28448390
6.92209670 3.33000700 5.54748230
1.28852660 5.03588230 7.15592830
3.43238330 5.46295300 8.34536730
3.61746800 7.67176460 3.61901310
5.68872980 6.94780560 2.86155630
5.78294810 6.80315520 5.17202820
3.24496120 7.59016340 5.66033990
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4059 (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) : 0.3633818E+03 (-0.1421800E+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 = 888.90583233
-Hartree energ DENC = -2695.51594190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16817504
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01794627
eigenvalues EBANDS = -261.88316939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.38176781 eV
energy without entropy = 363.39971408 energy(sigma->0) = 363.38774990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3567678E+03 (-0.3443214E+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 = 888.90583233
-Hartree energ DENC = -2695.51594190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16817504
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00455551
eigenvalues EBANDS = -618.67343071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.61400827 eV
energy without entropy = 6.60945276 energy(sigma->0) = 6.61248976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9799591E+02 (-0.9744975E+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 = 888.90583233
-Hartree energ DENC = -2695.51594190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16817504
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01271357
eigenvalues EBANDS = -716.67750328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38190624 eV
energy without entropy = -91.39461981 energy(sigma->0) = -91.38614410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4575138E+01 (-0.4558592E+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 = 888.90583233
-Hartree energ DENC = -2695.51594190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16817504
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -721.25152512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.95704457 eV
energy without entropy = -95.96864165 energy(sigma->0) = -95.96091027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9861829E-01 (-0.9857556E-01)
number of electron 49.9999963 magnetization
augmentation part 2.6429966 magnetization
Broyden mixing:
rms(total) = 0.22066E+01 rms(broyden)= 0.22055E+01
rms(prec ) = 0.27269E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2695.51594190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16817504
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -721.35014286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05566286 eV
energy without entropy = -96.06725939 energy(sigma->0) = -96.05952837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8564950E+01 (-0.3105545E+01)
number of electron 49.9999973 magnetization
augmentation part 2.0346463 magnetization
Broyden mixing:
rms(total) = 0.11533E+01 rms(broyden)= 0.11529E+01
rms(prec ) = 0.12891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2796.07202144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.71727613
PAW double counting = 3052.24615051 -2990.59042927
entropy T*S EENTRO = 0.01160027
eigenvalues EBANDS = -617.34427283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.49071310 eV
energy without entropy = -87.50231338 energy(sigma->0) = -87.49457986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8467026E+00 (-0.1756375E+00)
number of electron 49.9999973 magnetization
augmentation part 1.9848726 magnetization
Broyden mixing:
rms(total) = 0.49066E+00 rms(broyden)= 0.49058E+00
rms(prec ) = 0.59854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
1.0351 1.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2814.15662283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.30942270
PAW double counting = 4487.78203172 -4426.15389211
entropy T*S EENTRO = 0.01160274
eigenvalues EBANDS = -599.97753622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.64401046 eV
energy without entropy = -86.65561320 energy(sigma->0) = -86.64787804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3862800E+00 (-0.7644774E-01)
number of electron 49.9999972 magnetization
augmentation part 1.9970990 magnetization
Broyden mixing:
rms(total) = 0.16314E+00 rms(broyden)= 0.16311E+00
rms(prec ) = 0.21983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
2.1111 1.0885 1.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2830.98585791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65971767
PAW double counting = 5281.65069341 -5220.05352531
entropy T*S EENTRO = 0.01160284
eigenvalues EBANDS = -584.08134471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.25773049 eV
energy without entropy = -86.26933332 energy(sigma->0) = -86.26159810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6564309E-01 (-0.1348510E-01)
number of electron 49.9999973 magnetization
augmentation part 1.9977135 magnetization
Broyden mixing:
rms(total) = 0.52370E-01 rms(broyden)= 0.52341E-01
rms(prec ) = 0.92281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.2675 1.0668 1.0668 1.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2844.85121796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51147492
PAW double counting = 5511.27179927 -5449.72112781
entropy T*S EENTRO = 0.01160353
eigenvalues EBANDS = -570.95560288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.19208739 eV
energy without entropy = -86.20369093 energy(sigma->0) = -86.19595524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8408072E-02 (-0.3341646E-02)
number of electron 49.9999973 magnetization
augmentation part 1.9932056 magnetization
Broyden mixing:
rms(total) = 0.28540E-01 rms(broyden)= 0.28528E-01
rms(prec ) = 0.56707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
2.2636 1.7950 1.0442 1.0442 0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2851.37776181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79807114
PAW double counting = 5547.83243229 -5486.29254804
entropy T*S EENTRO = 0.01160451
eigenvalues EBANDS = -564.69646093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18367932 eV
energy without entropy = -86.19528383 energy(sigma->0) = -86.18754749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1024006E-02 (-0.6231302E-03)
number of electron 49.9999973 magnetization
augmentation part 1.9904699 magnetization
Broyden mixing:
rms(total) = 0.18311E-01 rms(broyden)= 0.18306E-01
rms(prec ) = 0.41506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.5345 2.1933 0.9365 0.9365 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2853.42918628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84430845
PAW double counting = 5530.96656765 -5469.41968678
entropy T*S EENTRO = 0.01160454
eigenvalues EBANDS = -562.69929442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18470333 eV
energy without entropy = -86.19630786 energy(sigma->0) = -86.18857151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3616855E-02 (-0.7498802E-03)
number of electron 49.9999973 magnetization
augmentation part 1.9946673 magnetization
Broyden mixing:
rms(total) = 0.12986E-01 rms(broyden)= 0.12978E-01
rms(prec ) = 0.26371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
2.6185 2.6185 1.3841 0.9857 0.9857 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2856.04632670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89357953
PAW double counting = 5502.95828124 -5441.38961184
entropy T*S EENTRO = 0.01160446
eigenvalues EBANDS = -560.15683040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18832018 eV
energy without entropy = -86.19992464 energy(sigma->0) = -86.19218833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) :-0.4355353E-02 (-0.2088709E-03)
number of electron 49.9999973 magnetization
augmentation part 1.9939807 magnetization
Broyden mixing:
rms(total) = 0.72136E-02 rms(broyden)= 0.72121E-02
rms(prec ) = 0.14338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6306
3.4781 2.5778 2.0445 0.9797 1.0297 1.0297 0.9526 0.9526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2858.08952752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92314798
PAW double counting = 5488.51080678 -5426.93680278
entropy T*S EENTRO = 0.01160470
eigenvalues EBANDS = -558.15288822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.19267553 eV
energy without entropy = -86.20428024 energy(sigma->0) = -86.19654377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2611023E-02 (-0.1437022E-03)
number of electron 49.9999973 magnetization
augmentation part 1.9919551 magnetization
Broyden mixing:
rms(total) = 0.64069E-02 rms(broyden)= 0.64041E-02
rms(prec ) = 0.10103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
3.8861 2.4958 2.1279 0.9556 0.9556 1.0813 1.0101 1.0101 0.7591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.48767105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96080559
PAW double counting = 5499.70563081 -5438.13234570
entropy T*S EENTRO = 0.01160478
eigenvalues EBANDS = -556.79429451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.19528656 eV
energy without entropy = -86.20689134 energy(sigma->0) = -86.19915482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1625513E-02 (-0.6419167E-04)
number of electron 49.9999973 magnetization
augmentation part 1.9929921 magnetization
Broyden mixing:
rms(total) = 0.33525E-02 rms(broyden)= 0.33494E-02
rms(prec ) = 0.60305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
4.3397 2.5087 2.1423 0.9716 1.0272 1.0272 1.0762 1.0762 0.9644 0.9644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.52444233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94904413
PAW double counting = 5495.83668350 -5434.26037641
entropy T*S EENTRO = 0.01160470
eigenvalues EBANDS = -556.75040918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.19691207 eV
energy without entropy = -86.20851677 energy(sigma->0) = -86.20078030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1564935E-02 (-0.2983284E-04)
number of electron 49.9999973 magnetization
augmentation part 1.9935791 magnetization
Broyden mixing:
rms(total) = 0.27177E-02 rms(broyden)= 0.27163E-02
rms(prec ) = 0.42747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
5.9313 2.7550 2.3745 1.7919 0.9703 0.9915 0.9915 0.9825 0.9825 0.9237
0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.68576039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94558737
PAW double counting = 5495.89582942 -5434.31951182
entropy T*S EENTRO = 0.01160473
eigenvalues EBANDS = -556.58720984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.19847701 eV
energy without entropy = -86.21008174 energy(sigma->0) = -86.20234525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7692153E-03 (-0.9299379E-05)
number of electron 49.9999973 magnetization
augmentation part 1.9931857 magnetization
Broyden mixing:
rms(total) = 0.14285E-02 rms(broyden)= 0.14280E-02
rms(prec ) = 0.22880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7972
6.3338 2.7699 2.4518 1.9616 0.9022 1.0034 1.0329 1.0329 1.0082 1.0082
1.0311 1.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.79907801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94552152
PAW double counting = 5497.29925334 -5435.72388654
entropy T*S EENTRO = 0.01160475
eigenvalues EBANDS = -556.47364481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.19924622 eV
energy without entropy = -86.21085097 energy(sigma->0) = -86.20311447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.5754065E-03 (-0.1069807E-04)
number of electron 49.9999973 magnetization
augmentation part 1.9930962 magnetization
Broyden mixing:
rms(total) = 0.11363E-02 rms(broyden)= 0.11351E-02
rms(prec ) = 0.16491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8680
6.9577 3.3116 2.5482 2.0728 1.5434 1.0244 1.0244 0.9847 0.8813 0.9787
0.9787 0.9889 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.77827917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94317254
PAW double counting = 5498.08103965 -5436.50531087
entropy T*S EENTRO = 0.01160474
eigenvalues EBANDS = -556.49303205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.19982163 eV
energy without entropy = -86.21142637 energy(sigma->0) = -86.20368987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2335079E-03 (-0.1811525E-05)
number of electron 49.9999973 magnetization
augmentation part 1.9930875 magnetization
Broyden mixing:
rms(total) = 0.72218E-03 rms(broyden)= 0.72213E-03
rms(prec ) = 0.97655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
7.2759 3.6290 2.4671 2.4671 1.8024 1.0486 1.0486 0.9948 0.9948 1.0236
1.0236 0.9777 0.9777 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.77914382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94270310
PAW double counting = 5498.58417834 -5437.00859861
entropy T*S EENTRO = 0.01160475
eigenvalues EBANDS = -556.49178242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.20005514 eV
energy without entropy = -86.21165988 energy(sigma->0) = -86.20392338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.1019179E-03 (-0.3821867E-05)
number of electron 49.9999973 magnetization
augmentation part 1.9930474 magnetization
Broyden mixing:
rms(total) = 0.61558E-03 rms(broyden)= 0.61465E-03
rms(prec ) = 0.80661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
7.3194 3.7906 2.4508 2.4508 1.7211 1.0402 1.0402 0.9730 0.9730 1.0359
1.0359 1.0225 1.0225 0.8796 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.77077847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94250920
PAW double counting = 5498.18242682 -5436.60692556
entropy T*S EENTRO = 0.01160475
eigenvalues EBANDS = -556.49997732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.20015705 eV
energy without entropy = -86.21176181 energy(sigma->0) = -86.20402530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1504795E-04 (-0.3913747E-06)
number of electron 49.9999973 magnetization
augmentation part 1.9930754 magnetization
Broyden mixing:
rms(total) = 0.19944E-03 rms(broyden)= 0.19929E-03
rms(prec ) = 0.29560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
7.6402 4.2956 2.6148 2.4153 1.9278 1.0755 1.0755 0.9833 0.9833 1.2296
1.0763 1.0763 1.0355 1.0355 0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.76486206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94222778
PAW double counting = 5497.95436091 -5436.37883491
entropy T*S EENTRO = 0.01160475
eigenvalues EBANDS = -556.50565209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.20017210 eV
energy without entropy = -86.21177685 energy(sigma->0) = -86.20404035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2408363E-04 (-0.6243282E-06)
number of electron 49.9999973 magnetization
augmentation part 1.9930704 magnetization
Broyden mixing:
rms(total) = 0.21028E-03 rms(broyden)= 0.21001E-03
rms(prec ) = 0.27559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
7.7291 4.6248 2.7286 2.4883 1.8749 1.7046 0.9886 0.9886 1.0185 1.0185
0.9606 0.9606 0.8604 1.0031 1.0031 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.76594501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94244590
PAW double counting = 5497.87897326 -5436.30353948
entropy T*S EENTRO = 0.01160475
eigenvalues EBANDS = -556.50471913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.20019618 eV
energy without entropy = -86.21180094 energy(sigma->0) = -86.20406443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.7167490E-05 (-0.1183572E-06)
number of electron 49.9999973 magnetization
augmentation part 1.9930704 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.90583233
-Hartree energ DENC = -2859.76413539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94237271
PAW double counting = 5497.70856561 -5436.13311138
entropy T*S EENTRO = 0.01160475
eigenvalues EBANDS = -556.50648318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.20020335 eV
energy without entropy = -86.21180810 energy(sigma->0) = -86.20407160
--------------------------------------------------------------------------------------------------------
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 -79.7564 2 -80.0974 3 -79.9291 4 -79.1017 5 -93.0284
6 -93.2925 7 -93.3364 8 -93.3556 9 -39.6355 10 -39.6341
11 -39.8664 12 -39.8422 13 -40.0926 14 -40.1952 15 -38.4076
16 -39.5422 17 -40.0941 18 -42.1298
E-fermi : -4.5904 XC(G=0): -2.6811 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3805 2.00000
2 -24.0448 2.00000
3 -23.5682 2.00000
4 -22.1228 2.00000
5 -14.2414 2.00000
6 -13.5171 2.00000
7 -12.4354 2.00000
8 -10.9385 2.00000
9 -10.5295 2.00000
10 -9.9145 2.00000
11 -9.5534 2.00000
12 -9.4067 2.00000
13 -9.1290 2.00000
14 -8.7365 2.00000
15 -8.5984 2.00000
16 -8.1639 2.00000
17 -7.9120 2.00000
18 -7.4711 2.00000
19 -7.1489 2.00000
20 -6.9108 2.00000
21 -6.5680 2.00000
22 -6.3842 2.00000
23 -6.1114 2.00000
24 -5.7025 2.00000
25 -4.7551 1.99178
26 -1.8450 -0.00000
27 -0.7687 -0.00000
28 0.1352 -0.00000
29 0.5260 -0.00000
30 0.5637 -0.00000
31 0.7049 -0.00000
32 1.0628 0.00000
33 1.3037 0.00000
34 1.4967 0.00000
35 1.6682 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3809 2.00000
2 -24.0453 2.00000
3 -23.5688 2.00000
4 -22.1233 2.00000
5 -14.2416 2.00000
6 -13.5173 2.00000
7 -12.4358 2.00000
8 -10.9383 2.00000
9 -10.5291 2.00000
10 -9.9156 2.00000
11 -9.5550 2.00000
12 -9.4075 2.00000
13 -9.1283 2.00000
14 -8.7363 2.00000
15 -8.5985 2.00000
16 -8.1646 2.00000
17 -7.9137 2.00000
18 -7.4721 2.00000
19 -7.1518 2.00000
20 -6.9117 2.00000
21 -6.5683 2.00000
22 -6.3824 2.00000
23 -6.1133 2.00000
24 -5.7052 2.00000
25 -4.7560 1.99384
26 -1.8413 -0.00000
27 -0.7725 -0.00000
28 0.3110 -0.00000
29 0.5317 -0.00000
30 0.6362 -0.00000
31 0.6688 -0.00000
32 0.9713 0.00000
33 1.0573 0.00000
34 1.4433 0.00000
35 1.5919 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3810 2.00000
2 -24.0452 2.00000
3 -23.5688 2.00000
4 -22.1232 2.00000
5 -14.2409 2.00000
6 -13.5170 2.00000
7 -12.4383 2.00000
8 -10.9432 2.00000
9 -10.5229 2.00000
10 -9.9063 2.00000
11 -9.5532 2.00000
12 -9.4160 2.00000
13 -9.1280 2.00000
14 -8.7471 2.00000
15 -8.6004 2.00000
16 -8.1672 2.00000
17 -7.9124 2.00000
18 -7.4665 2.00000
19 -7.1476 2.00000
20 -6.9062 2.00000
21 -6.5636 2.00000
22 -6.3865 2.00000
23 -6.1044 2.00000
24 -5.7043 2.00000
25 -4.7612 2.00519
26 -1.8459 -0.00000
27 -0.8554 -0.00000
28 0.2014 -0.00000
29 0.4530 -0.00000
30 0.5455 -0.00000
31 0.9487 0.00000
32 1.0926 0.00000
33 1.2204 0.00000
34 1.2628 0.00000
35 1.5872 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3810 2.00000
2 -24.0453 2.00000
3 -23.5687 2.00000
4 -22.1233 2.00000
5 -14.2417 2.00000
6 -13.5173 2.00000
7 -12.4358 2.00000
8 -10.9387 2.00000
9 -10.5296 2.00000
10 -9.9147 2.00000
11 -9.5547 2.00000
12 -9.4072 2.00000
13 -9.1289 2.00000
14 -8.7372 2.00000
15 -8.5975 2.00000
16 -8.1667 2.00000
17 -7.9124 2.00000
18 -7.4724 2.00000
19 -7.1484 2.00000
20 -6.9117 2.00000
21 -6.5683 2.00000
22 -6.3844 2.00000
23 -6.1123 2.00000
24 -5.7046 2.00000
25 -4.7562 1.99425
26 -1.8442 -0.00000
27 -0.7756 -0.00000
28 0.3202 -0.00000
29 0.4352 -0.00000
30 0.5717 -0.00000
31 0.8262 0.00000
32 0.9547 0.00000
33 1.1494 0.00000
34 1.3724 0.00000
35 1.6306 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3810 2.00000
2 -24.0452 2.00000
3 -23.5687 2.00000
4 -22.1233 2.00000
5 -14.2408 2.00000
6 -13.5170 2.00000
7 -12.4385 2.00000
8 -10.9425 2.00000
9 -10.5220 2.00000
10 -9.9068 2.00000
11 -9.5544 2.00000
12 -9.4164 2.00000
13 -9.1269 2.00000
14 -8.7464 2.00000
15 -8.6001 2.00000
16 -8.1671 2.00000
17 -7.9133 2.00000
18 -7.4665 2.00000
19 -7.1497 2.00000
20 -6.9064 2.00000
21 -6.5632 2.00000
22 -6.3838 2.00000
23 -6.1058 2.00000
24 -5.7059 2.00000
25 -4.7615 2.00599
26 -1.8434 -0.00000
27 -0.8556 -0.00000
28 0.3355 -0.00000
29 0.5155 -0.00000
30 0.6613 -0.00000
31 0.8525 0.00000
32 1.0356 0.00000
33 1.0858 0.00000
34 1.4060 0.00000
35 1.4348 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3809 2.00000
2 -24.0452 2.00000
3 -23.5688 2.00000
4 -22.1232 2.00000
5 -14.2409 2.00000
6 -13.5168 2.00000
7 -12.4385 2.00000
8 -10.9432 2.00000
9 -10.5226 2.00000
10 -9.9061 2.00000
11 -9.5540 2.00000
12 -9.4161 2.00000
13 -9.1273 2.00000
14 -8.7474 2.00000
15 -8.5990 2.00000
16 -8.1693 2.00000
17 -7.9120 2.00000
18 -7.4670 2.00000
19 -7.1462 2.00000
20 -6.9065 2.00000
21 -6.5632 2.00000
22 -6.3860 2.00000
23 -6.1044 2.00000
24 -5.7055 2.00000
25 -4.7618 2.00660
26 -1.8447 -0.00000
27 -0.8624 -0.00000
28 0.3180 -0.00000
29 0.5120 -0.00000
30 0.5639 -0.00000
31 0.8847 0.00000
32 0.9529 0.00000
33 1.2377 0.00000
34 1.3266 0.00000
35 1.5103 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3809 2.00000
2 -24.0453 2.00000
3 -23.5688 2.00000
4 -22.1232 2.00000
5 -14.2416 2.00000
6 -13.5173 2.00000
7 -12.4359 2.00000
8 -10.9381 2.00000
9 -10.5289 2.00000
10 -9.9153 2.00000
11 -9.5559 2.00000
12 -9.4077 2.00000
13 -9.1277 2.00000
14 -8.7364 2.00000
15 -8.5972 2.00000
16 -8.1667 2.00000
17 -7.9134 2.00000
18 -7.4725 2.00000
19 -7.1503 2.00000
20 -6.9121 2.00000
21 -6.5677 2.00000
22 -6.3818 2.00000
23 -6.1133 2.00000
24 -5.7064 2.00000
25 -4.7567 1.99540
26 -1.8401 -0.00000
27 -0.7769 -0.00000
28 0.4086 -0.00000
29 0.5338 -0.00000
30 0.6138 -0.00000
31 0.8201 0.00000
32 1.0178 0.00000
33 1.1361 0.00000
34 1.2493 0.00000
35 1.4187 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3805 2.00000
2 -24.0449 2.00000
3 -23.5684 2.00000
4 -22.1229 2.00000
5 -14.2407 2.00000
6 -13.5167 2.00000
7 -12.4384 2.00000
8 -10.9421 2.00000
9 -10.5216 2.00000
10 -9.9064 2.00000
11 -9.5549 2.00000
12 -9.4162 2.00000
13 -9.1258 2.00000
14 -8.7462 2.00000
15 -8.5983 2.00000
16 -8.1689 2.00000
17 -7.9126 2.00000
18 -7.4664 2.00000
19 -7.1478 2.00000
20 -6.9064 2.00000
21 -6.5618 2.00000
22 -6.3826 2.00000
23 -6.1051 2.00000
24 -5.7066 2.00000
25 -4.7620 2.00695
26 -1.8418 -0.00000
27 -0.8603 -0.00000
28 0.4147 -0.00000
29 0.5399 -0.00000
30 0.6274 -0.00000
31 0.9078 0.00000
32 1.1489 0.00000
33 1.1831 0.00000
34 1.2781 0.00000
35 1.3866 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
13.690 -16.775 -0.042 -0.020 -0.002 0.053 0.025 0.002
-16.775 20.584 0.054 0.025 0.002 -0.068 -0.032 -0.003
-0.042 0.054 -10.258 0.012 -0.037 12.673 -0.016 0.049
-0.020 0.025 0.012 -10.262 0.062 -0.016 12.678 -0.083
-0.002 0.002 -0.037 0.062 -10.363 0.049 -0.083 12.813
0.053 -0.068 12.673 -0.016 0.049 -15.576 0.022 -0.066
0.025 -0.032 -0.016 12.678 -0.083 0.022 -15.583 0.111
0.002 -0.003 0.049 -0.083 12.813 -0.066 0.111 -15.764
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.151 0.067 0.008 0.061 0.028 0.003
0.583 0.143 0.136 0.064 0.005 0.028 0.013 0.001
0.151 0.136 2.272 -0.021 0.074 0.279 -0.016 0.050
0.067 0.064 -0.021 2.301 -0.126 -0.016 0.289 -0.085
0.008 0.005 0.074 -0.126 2.483 0.050 -0.085 0.422
0.061 0.028 0.279 -0.016 0.050 0.038 -0.005 0.014
0.028 0.013 -0.016 0.289 -0.085 -0.005 0.042 -0.024
0.003 0.001 0.050 -0.085 0.422 0.014 -0.024 0.080
------------------------ 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 -56.01775 1119.46720 -174.54574 -86.81486 -31.56330 -627.13609
Hartree 712.81712 1516.31646 630.63281 -57.27074 -30.36038 -446.69352
E(xc) -202.68498 -201.64143 -202.89892 -0.22122 -0.25994 -0.53575
Local -1243.44809 -3181.63432 -1049.46550 142.52230 62.33948 1059.35506
n-local 15.43494 20.23244 19.98186 0.94196 2.08032 1.86813
augment 7.81590 5.30822 7.62795 0.17613 -0.01480 0.49409
Kinetic 755.35431 700.78413 760.30696 4.20898 2.86389 12.87414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1954948 -13.6342534 -0.8275336 3.5425456 5.0852845 0.2260728
in kB -5.1197493 -21.8444917 -1.3258556 5.6757862 8.1475275 0.3622087
external PRESSURE = -9.4300322 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
-----------------------------------------------------------------------------------------------
-.284E+02 0.180E+03 0.638E+02 0.277E+02 -.198E+03 -.719E+02 0.485E+00 0.171E+02 0.815E+01 0.437E-04 0.224E-03 0.407E-03
-.819E+02 -.430E+02 0.141E+03 0.861E+02 0.399E+02 -.158E+03 -.487E+01 0.299E+01 0.171E+02 0.440E-03 -.146E-03 -.693E-03
0.359E+02 0.377E+02 -.147E+03 -.256E+02 -.357E+02 0.160E+03 -.107E+02 0.104E+01 -.112E+02 0.523E-04 -.558E-03 -.825E-04
0.626E+02 -.145E+03 0.731E+01 -.596E+02 0.140E+03 -.259E+02 -.257E+01 0.685E+01 0.184E+02 0.256E-03 0.232E-03 0.175E-03
0.116E+03 0.144E+03 0.206E+01 -.119E+03 -.145E+03 -.862E+00 0.310E+01 -.905E+00 -.238E+01 -.799E-03 -.625E-04 0.700E-03
-.164E+03 0.646E+02 0.260E+02 0.167E+03 -.670E+02 -.249E+02 -.303E+01 0.296E+01 -.128E+01 0.680E-03 0.128E-02 -.644E-03
0.857E+02 -.505E+02 -.135E+03 -.887E+02 0.522E+02 0.139E+03 0.402E+01 -.701E+00 -.723E+01 0.826E-04 -.424E-04 0.767E-04
0.100E+02 -.130E+03 0.414E+02 0.154E+01 0.137E+03 -.429E+02 -.126E+02 -.508E+01 0.742E+00 0.425E-03 -.751E-03 -.263E-03
0.107E+02 0.424E+02 -.280E+02 -.108E+02 -.452E+02 0.300E+02 0.762E-01 0.256E+01 -.192E+01 -.439E-04 -.464E-04 0.903E-05
0.450E+02 0.140E+02 0.281E+02 -.476E+02 -.140E+02 -.303E+02 0.248E+01 -.777E-01 0.202E+01 -.240E-04 -.511E-04 0.802E-04
-.320E+02 0.273E+02 0.348E+02 0.335E+02 -.290E+02 -.373E+02 -.144E+01 0.167E+01 0.243E+01 0.395E-04 0.599E-05 -.685E-04
-.430E+02 0.359E+01 -.309E+02 0.450E+02 -.315E+01 0.335E+02 -.193E+01 -.386E+00 -.254E+01 0.397E-04 0.500E-04 0.642E-05
0.504E+02 -.301E+01 -.152E+02 -.546E+02 0.270E+01 0.155E+02 0.343E+01 0.229E+00 0.508E-01 -.417E-04 -.186E-04 0.380E-04
-.111E+02 -.147E+02 -.480E+02 0.132E+02 0.157E+02 0.519E+02 -.179E+01 -.816E+00 -.291E+01 0.400E-04 0.415E-04 0.442E-04
0.137E+02 -.221E+02 0.211E+02 -.132E+02 0.209E+02 -.206E+02 0.485E+00 -.560E+00 0.333E+00 0.632E-04 0.791E-04 -.140E-04
-.163E+02 -.294E+02 0.349E+02 0.180E+02 0.313E+02 -.384E+02 -.104E+01 -.187E+01 0.263E+01 0.550E-04 0.105E-04 -.451E-04
-.290E+02 -.301E+02 -.232E+02 0.306E+02 0.316E+02 0.268E+02 -.140E+01 -.149E+01 -.273E+01 0.253E-04 0.194E-04 -.772E-05
0.385E+01 -.674E+02 0.625E+01 -.414E+01 0.648E+02 -.596E+01 -.301E+00 -.262E+01 0.714E+00 0.402E-04 0.809E-04 0.422E-04
-----------------------------------------------------------------------------------------------
0.276E+02 -.208E+02 -.204E+02 -.515E-13 -.711E-13 -.409E-13 -.276E+02 0.208E+02 0.204E+02 0.137E-02 0.342E-03 -.239E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69480 2.33618 4.81014 -0.255601 -0.283423 0.011260
5.63543 4.65146 3.77578 -0.715775 -0.129385 0.277825
3.31307 3.65243 6.62249 -0.313945 3.002539 1.626422
3.10894 6.34218 5.92944 0.445913 2.689458 -0.273735
3.30552 2.38453 5.69143 0.077262 -1.666178 -1.184502
6.03264 3.14533 4.37754 -0.080986 0.465878 -0.182487
2.72863 5.14623 7.13683 1.010954 0.944592 -2.547257
5.19102 6.21394 3.99848 -1.029341 2.034813 -0.751543
3.26973 1.19066 6.56610 0.007842 -0.201870 -0.007928
2.15584 2.42104 4.75615 -0.088810 -0.038899 -0.117309
6.68813 2.39948 3.28448 0.063986 -0.004050 -0.102120
6.92210 3.33001 5.54748 0.095553 0.055585 0.102291
1.28853 5.03588 7.15593 -0.785136 -0.075194 0.293996
3.43238 5.46295 8.34537 0.289633 0.120614 0.963850
3.61747 7.67176 3.61901 0.967061 -1.726158 0.856715
5.68873 6.94781 2.86156 0.647516 -0.020906 -0.889931
5.78295 6.80316 5.17203 0.251756 0.037892 0.921287
3.24496 7.59016 5.66034 -0.587882 -5.205306 1.003167
-----------------------------------------------------------------------------------
total drift: 0.000366 -0.006219 -0.025990
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.2002033521 eV
energy without entropy= -86.2118081026 energy(sigma->0) = -86.20407160
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.983 0.005 4.224
2 1.237 2.956 0.005 4.197
3 1.235 2.992 0.005 4.232
4 1.248 2.814 0.003 4.066
5 0.677 0.995 0.343 2.014
6 0.674 0.958 0.305 1.936
7 0.677 0.921 0.259 1.858
8 0.687 0.900 0.196 1.782
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.157 0.001 0.000 0.157
14 0.158 0.001 0.000 0.158
15 0.113 0.000 0.000 0.113
16 0.157 0.001 0.000 0.157
17 0.155 0.001 0.000 0.156
18 0.091 0.001 0.000 0.092
--------------------------------------------------
tot 9.11 15.53 1.12 25.76
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.284
User time (sec): 161.508
System time (sec): 0.776
Elapsed time (sec): 162.418
Maximum memory used (kb): 891548.
Average memory used (kb): N/A
Minor page faults: 155366
Major page faults: 0
Voluntary context switches: 2833