./iterations/neb0_image03_iter8_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (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 2024.09.19 23:17:54
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 = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 N 08Apr2002
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 F 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.307 0.761 0.540- 6 1.59 5 1.59 4 1.59 3 1.81
2 0.302 0.402 0.538- 10 1.62 7 1.64 8 1.69 3 2.04
3 0.372 0.593 0.524- 9 1.44 1 1.81 2 2.04
4 0.315 0.844 0.404- 1 1.59
5 0.385 0.843 0.652- 1 1.59
6 0.155 0.742 0.583- 1 1.59
7 0.162 0.441 0.615- 2 1.64
8 0.350 0.274 0.637- 2 1.69
9 0.505 0.621 0.476- 3 1.44
10 0.267 0.332 0.396- 2 1.62
11 0.499 0.389 0.393- 12 1.56
12 0.605 0.331 0.490- 11 1.56
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)
0.307212600 0.760777200 0.540015410
0.301669700 0.401960190 0.537517720
0.371711890 0.592779680 0.524396670
0.315085070 0.844085270 0.404492550
0.384651250 0.842782420 0.652281430
0.155342960 0.741971880 0.582762050
0.162432190 0.440860870 0.614576130
0.350317070 0.273925450 0.637031370
0.504573440 0.621344030 0.475903800
0.267251850 0.332293330 0.395671740
0.498974170 0.389286080 0.392593820
0.605181540 0.330685380 0.490028050
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
----------------------------------------------------------------------------------------
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= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 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 = 2 1 9
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 = 627.1 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 = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 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 = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
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 7
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)
0.30721260 0.76077720 0.54001541
0.30166970 0.40196019 0.53751772
0.37171189 0.59277968 0.52439667
0.31508507 0.84408527 0.40449255
0.38465125 0.84278242 0.65228143
0.15534296 0.74197188 0.58276205
0.16243219 0.44086087 0.61457613
0.35031707 0.27392545 0.63703137
0.50457344 0.62134403 0.47590380
0.26725185 0.33229333 0.39567174
0.49897417 0.38928608 0.39259382
0.60518154 0.33068538 0.49002805
position of ions in cartesian coordinates (Angst):
3.07212600 7.60777200 5.40015410
3.01669700 4.01960190 5.37517720
3.71711890 5.92779680 5.24396670
3.15085070 8.44085270 4.04492550
3.84651250 8.42782420 6.52281430
1.55342960 7.41971880 5.82762050
1.62432190 4.40860870 6.14576130
3.50317070 2.73925450 6.37031370
5.04573440 6.21344030 4.75903800
2.67251850 3.32293330 3.95671740
4.98974170 3.89286080 3.92593820
6.05181540 3.30685380 4.90028050
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. 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 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2284
Maximum index for augmentation-charges 4046 (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 : 896
total energy-change (2. order) : 0.7926712E+03 (-0.2564893E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7025.91612977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.15134350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01283409
eigenvalues EBANDS = -429.90244144
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.67120450 eV
energy without entropy = 792.65837041 energy(sigma->0) = 792.66692647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1139
total energy-change (2. order) :-0.6858302E+03 (-0.6699299E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7025.91612977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.15134350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00798814
eigenvalues EBANDS = -1115.71182956
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.84099415 eV
energy without entropy = 106.84898229 energy(sigma->0) = 106.84365686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1647697E+03 (-0.1636693E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7025.91612977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.15134350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00305276
eigenvalues EBANDS = -1280.49256528
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.92870067 eV
energy without entropy = -57.93175343 energy(sigma->0) = -57.92971826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5312436E+01 (-0.5287836E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7025.91612977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.15134350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159889
eigenvalues EBANDS = -1285.81354755
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.24113681 eV
energy without entropy = -63.25273571 energy(sigma->0) = -63.24500311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.6965183E-01 (-0.6953150E-01)
number of electron 75.9999793 magnetization
augmentation part 11.8277470 magnetization
Broyden mixing:
rms(total) = 0.19076E+01 rms(broyden)= 0.18993E+01
rms(prec ) = 0.22301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7025.91612977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.15134350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -1285.88319673
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31078865 eV
energy without entropy = -63.32238489 energy(sigma->0) = -63.31465406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.4001393E+01 (-0.3131237E+01)
number of electron 75.9999862 magnetization
augmentation part 11.4609542 magnetization
Broyden mixing:
rms(total) = 0.17969E+01 rms(broyden)= 0.17900E+01
rms(prec ) = 0.25509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7110.16830346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87591131
PAW double counting = 6274.39127652 -6288.32205589
entropy T*S EENTRO = 0.01472587
eigenvalues EBANDS = -1201.34518347
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.30939586 eV
energy without entropy = -59.32412173 energy(sigma->0) = -59.31430448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 979
total energy-change (2. order) :-0.3173538E+00 (-0.8242266E+01)
number of electron 75.9999815 magnetization
augmentation part 11.0028465 magnetization
Broyden mixing:
rms(total) = 0.10346E+01 rms(broyden)= 0.10242E+01
rms(prec ) = 0.12226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
1.2944 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7125.26259891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84580781
PAW double counting = 6646.04758946 -6660.08429136
entropy T*S EENTRO = 0.02171680
eigenvalues EBANDS = -1187.43920673
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62674966 eV
energy without entropy = -59.64846646 energy(sigma->0) = -59.63398859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6203424E+00 (-0.8662713E-01)
number of electron 75.9999812 magnetization
augmentation part 11.0049583 magnetization
Broyden mixing:
rms(total) = 0.69130E+00 rms(broyden)= 0.69074E+00
rms(prec ) = 0.87787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
0.3453 0.9661 2.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7126.94935473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08826552
PAW double counting = 7442.90030485 -7455.75310290
entropy T*S EENTRO = 0.02151151
eigenvalues EBANDS = -1186.55826480
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.00640730 eV
energy without entropy = -59.02791881 energy(sigma->0) = -59.01357780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.6490502E+00 (-0.1125991E+00)
number of electron 75.9999817 magnetization
augmentation part 11.0202679 magnetization
Broyden mixing:
rms(total) = 0.36479E+00 rms(broyden)= 0.36460E+00
rms(prec ) = 0.50793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
2.1469 0.3350 0.9553 0.7044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.06261046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31912543
PAW double counting = 8103.29211298 -8115.16113267
entropy T*S EENTRO = 0.01159660
eigenvalues EBANDS = -1186.00068223
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.35735710 eV
energy without entropy = -58.36895370 energy(sigma->0) = -58.36122263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1622448E+00 (-0.1506937E-01)
number of electron 75.9999816 magnetization
augmentation part 11.0287900 magnetization
Broyden mixing:
rms(total) = 0.28427E+00 rms(broyden)= 0.28421E+00
rms(prec ) = 0.40655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
2.1327 0.3403 0.9075 0.8075 0.8075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7127.77946886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30779969
PAW double counting = 8152.65309140 -8164.40166283
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1186.23070135
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.19511233 eV
energy without entropy = -58.20670868 energy(sigma->0) = -58.19897778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.9186406E-01 (-0.3758406E-02)
number of electron 75.9999817 magnetization
augmentation part 11.0369684 magnetization
Broyden mixing:
rms(total) = 0.23940E+00 rms(broyden)= 0.23939E+00
rms(prec ) = 0.34746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
2.6100 2.6100 0.3388 1.1408 0.9325 0.5935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7127.32418697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28108367
PAW double counting = 8129.86771441 -8141.59361060
entropy T*S EENTRO = 0.01162636
eigenvalues EBANDS = -1186.59010838
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.10324827 eV
energy without entropy = -58.11487463 energy(sigma->0) = -58.10712372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4739814E+00 (-0.7256601E+00)
number of electron 75.9999864 magnetization
augmentation part 11.4003224 magnetization
Broyden mixing:
rms(total) = 0.16735E+01 rms(broyden)= 0.16638E+01
rms(prec ) = 0.24104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.4971 2.4971 1.0357 1.0357 0.3397 0.5838 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7126.69453950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23551804
PAW double counting = 8053.10822694 -8064.83273102
entropy T*S EENTRO = 0.03318745
eigenvalues EBANDS = -1187.67112479
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.57722962 eV
energy without entropy = -58.61041707 energy(sigma->0) = -58.58829211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) : 0.8595007E+00 (-0.5317654E+00)
number of electron 75.9999819 magnetization
augmentation part 11.0719032 magnetization
Broyden mixing:
rms(total) = 0.14711E+00 rms(broyden)= 0.64606E-01
rms(prec ) = 0.96591E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
2.2221 2.2221 1.4323 1.0716 0.9791 0.3401 0.5806 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7127.52384724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43848006
PAW double counting = 8043.77541943 -8055.53162391
entropy T*S EENTRO = -0.00166003
eigenvalues EBANDS = -1186.11873053
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.71772897 eV
energy without entropy = -57.71606894 energy(sigma->0) = -57.71717562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2839613E+00 (-0.4251791E-02)
number of electron 75.9999816 magnetization
augmentation part 11.0428403 magnetization
Broyden mixing:
rms(total) = 0.20677E+00 rms(broyden)= 0.20317E+00
rms(prec ) = 0.29625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.4062 1.5828 1.5828 1.3762 0.9568 0.8312 0.3401 0.5954 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.33255198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33167439
PAW double counting = 8069.23350902 -8080.98003011
entropy T*S EENTRO = 0.03478588
eigenvalues EBANDS = -1185.53331073
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00169027 eV
energy without entropy = -58.03647615 energy(sigma->0) = -58.01328556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.9747923E-03 (-0.3278153E-03)
number of electron 75.9999817 magnetization
augmentation part 11.0482753 magnetization
Broyden mixing:
rms(total) = 0.16638E+00 rms(broyden)= 0.16632E+00
rms(prec ) = 0.24397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
2.3937 1.8881 1.8881 1.3521 0.9244 0.9244 0.8189 0.3401 0.5841 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.46957983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33224709
PAW double counting = 8081.62961466 -8093.35804741
entropy T*S EENTRO = 0.02405253
eigenvalues EBANDS = -1185.40518535
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00266506 eV
energy without entropy = -58.02671759 energy(sigma->0) = -58.01068257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.1263643E-01 (-0.8853483E-03)
number of electron 75.9999820 magnetization
augmentation part 11.0691684 magnetization
Broyden mixing:
rms(total) = 0.55727E-01 rms(broyden)= 0.54888E-01
rms(prec ) = 0.81414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.4187 2.4187 1.6978 1.6978 0.9299 0.9299 0.9422 0.9422 0.3401 0.5867
0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.54256439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33108395
PAW double counting = 8081.56820128 -8093.28478338
entropy T*S EENTRO = -0.00615406
eigenvalues EBANDS = -1185.30004528
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.99002863 eV
energy without entropy = -57.98387457 energy(sigma->0) = -57.98797728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.8034079E-02 (-0.1708703E-03)
number of electron 75.9999821 magnetization
augmentation part 11.0787469 magnetization
Broyden mixing:
rms(total) = 0.91219E-02 rms(broyden)= 0.60956E-02
rms(prec ) = 0.95440E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
2.6918 2.6918 1.6249 1.6249 1.1414 1.1414 1.0227 1.0227 0.7752 0.3401
0.5865 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.65338726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32737606
PAW double counting = 8076.76385164 -8088.47818991
entropy T*S EENTRO = -0.01818150
eigenvalues EBANDS = -1185.18376500
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.99806271 eV
energy without entropy = -57.97988121 energy(sigma->0) = -57.99200221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.3750395E-02 (-0.1317381E-04)
number of electron 75.9999821 magnetization
augmentation part 11.0790923 magnetization
Broyden mixing:
rms(total) = 0.58743E-02 rms(broyden)= 0.57034E-02
rms(prec ) = 0.84801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
2.8593 2.4506 2.4506 1.5757 1.5757 0.3401 1.0458 1.0458 0.9462 0.9462
0.8784 0.5866 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.71427138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32593281
PAW double counting = 8076.34285261 -8088.05437687
entropy T*S EENTRO = -0.01837232
eigenvalues EBANDS = -1185.12781120
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00181310 eV
energy without entropy = -57.98344078 energy(sigma->0) = -57.99568900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.6104529E-03 (-0.3137645E-05)
number of electron 75.9999821 magnetization
augmentation part 11.0788258 magnetization
Broyden mixing:
rms(total) = 0.67848E-02 rms(broyden)= 0.67817E-02
rms(prec ) = 0.97558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
3.7766 2.5608 1.9981 1.9981 1.4160 1.4160 0.3401 1.0124 1.0124 0.9203
0.8625 0.8625 0.5866 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.77597094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32719114
PAW double counting = 8076.16317014 -8087.87664510
entropy T*S EENTRO = -0.01816257
eigenvalues EBANDS = -1185.06623947
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00242356 eV
energy without entropy = -57.98426098 energy(sigma->0) = -57.99636937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.2285947E-03 (-0.9660564E-05)
number of electron 75.9999821 magnetization
augmentation part 11.0811139 magnetization
Broyden mixing:
rms(total) = 0.53491E-02 rms(broyden)= 0.52132E-02
rms(prec ) = 0.77470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
4.0852 2.5055 2.5055 1.8248 1.5547 1.5547 0.3401 1.0204 1.0204 0.9955
0.8876 0.8876 0.8522 0.5866 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.80047854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32618905
PAW double counting = 8075.56157675 -8087.27540950
entropy T*S EENTRO = -0.02081902
eigenvalues EBANDS = -1185.03794414
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00265215 eV
energy without entropy = -57.98183313 energy(sigma->0) = -57.99571248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.8698942E-04 (-0.5400502E-05)
number of electron 75.9999821 magnetization
augmentation part 11.0795091 magnetization
Broyden mixing:
rms(total) = 0.30580E-02 rms(broyden)= 0.30014E-02
rms(prec ) = 0.44217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
4.3426 2.6971 2.6971 1.6141 1.6141 1.4239 1.4239 0.3401 0.9614 0.9614
1.0302 0.8953 0.8953 0.8440 0.5866 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.80334179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32578892
PAW double counting = 8076.25841589 -8087.97138430
entropy T*S EENTRO = -0.01895386
eigenvalues EBANDS = -1185.03749725
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00273914 eV
energy without entropy = -57.98378528 energy(sigma->0) = -57.99642119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5431612E-04 (-0.6865572E-06)
number of electron 75.9999821 magnetization
augmentation part 11.0798253 magnetization
Broyden mixing:
rms(total) = 0.11730E-02 rms(broyden)= 0.11716E-02
rms(prec ) = 0.17669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
5.4676 2.8532 2.5339 2.0789 1.7643 1.4864 1.4864 0.3401 0.9822 0.9822
0.5866 1.0909 0.8988 0.8988 0.8476 0.8476 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.81206837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32581776
PAW double counting = 8076.47135967 -8088.18440858
entropy T*S EENTRO = -0.01935465
eigenvalues EBANDS = -1185.02837254
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00279346 eV
energy without entropy = -57.98343881 energy(sigma->0) = -57.99634191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) :-0.3049086E-04 (-0.4455005E-06)
number of electron 75.9999821 magnetization
augmentation part 11.0802057 magnetization
Broyden mixing:
rms(total) = 0.80525E-03 rms(broyden)= 0.77963E-03
rms(prec ) = 0.11207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
6.1460 3.2479 2.4393 2.4393 1.8972 1.5020 1.5020 0.3401 0.9752 0.9752
0.5866 0.9299 0.9299 0.8555 1.0315 1.0315 1.0224 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.81680906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32574770
PAW double counting = 8076.32382905 -8088.03704594
entropy T*S EENTRO = -0.01978458
eigenvalues EBANDS = -1185.02299438
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00282395 eV
energy without entropy = -57.98303936 energy(sigma->0) = -57.99622909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2043390E-04 (-0.1891755E-06)
number of electron 75.9999821 magnetization
augmentation part 11.0799947 magnetization
Broyden mixing:
rms(total) = 0.38190E-03 rms(broyden)= 0.37584E-03
rms(prec ) = 0.55146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5994
6.7586 3.5192 2.4791 2.2267 2.2267 1.5036 1.5036 0.1623 0.3401 1.2812
1.2812 0.9877 0.9877 0.5866 0.9108 0.9108 0.8529 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.82100230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32588789
PAW double counting = 8076.30420056 -8088.01745161
entropy T*S EENTRO = -0.01953495
eigenvalues EBANDS = -1185.01917722
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00284438 eV
energy without entropy = -57.98330943 energy(sigma->0) = -57.99633273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 494
total energy-change (2. order) :-0.8084126E-05 (-0.5068257E-07)
number of electron 75.9999821 magnetization
augmentation part 11.0799947 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.51172946
-Hartree energ DENC = -7128.82204720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32592673
PAW double counting = 8076.32300513 -8088.03622964
entropy T*S EENTRO = -0.01958611
eigenvalues EBANDS = -1185.01815463
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.00285247 eV
energy without entropy = -57.98326635 energy(sigma->0) = -57.99632376
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.1041 2 -96.7871 3 -75.7499 4 -85.9331 5 -85.8793
6 -85.8709 7 -85.5937 8 -85.4028 9 -86.5444 10 -85.8464
11 -86.8547 12 -86.3621
E-fermi : -6.5000 XC(G=0): -2.2304 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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44 0.7756 0.00000
45 1.3680 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -30.8483 2.00000
3 -30.4803 2.00000
4 -30.1067 2.00000
5 -29.8448 2.00000
6 -29.8160 2.00000
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38 -6.6229 1.85264
39 -6.3784 0.15298
40 -2.7347 -0.00000
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42 -0.1052 0.00000
43 0.6440 0.00000
44 0.8937 0.00000
45 0.9557 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.3005 2.00000
2 -30.8480 2.00000
3 -30.4803 2.00000
4 -30.1069 2.00000
5 -29.8450 2.00000
6 -29.8159 2.00000
7 -29.5488 2.00000
8 -29.0813 2.00000
9 -27.2026 2.00000
10 -20.2429 2.00000
11 -14.5695 2.00000
12 -14.0621 2.00000
13 -13.5444 2.00000
14 -12.9737 2.00000
15 -12.5689 2.00000
16 -12.2251 2.00000
17 -12.1193 2.00000
18 -12.0958 2.00000
19 -11.8426 2.00000
20 -11.2961 2.00000
21 -11.1795 2.00000
22 -11.0208 2.00000
23 -10.7648 2.00000
24 -10.7343 2.00000
25 -10.6562 2.00000
26 -10.5575 2.00000
27 -10.3857 2.00000
28 -10.2715 2.00000
29 -10.1536 2.00000
30 -10.0919 2.00000
31 -9.8589 2.00000
32 -9.7261 2.00000
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34 -9.2695 2.00000
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36 -8.6579 2.00000
37 -8.4355 2.00000
38 -6.6222 1.84982
39 -6.3781 0.15151
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41 -2.2230 -0.00000
42 -0.2609 0.00000
43 0.5174 0.00000
44 0.7949 0.00000
45 1.4257 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.3007 2.00000
2 -30.8481 2.00000
3 -30.4798 2.00000
4 -30.1066 2.00000
5 -29.8451 2.00000
6 -29.8161 2.00000
7 -29.5489 2.00000
8 -29.0816 2.00000
9 -27.2024 2.00000
10 -20.2429 2.00000
11 -14.5677 2.00000
12 -14.0634 2.00000
13 -13.5440 2.00000
14 -12.9744 2.00000
15 -12.5689 2.00000
16 -12.2269 2.00000
17 -12.1191 2.00000
18 -12.0951 2.00000
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20 -11.2964 2.00000
21 -11.1806 2.00000
22 -11.0203 2.00000
23 -10.7647 2.00000
24 -10.7348 2.00000
25 -10.6644 2.00000
26 -10.5496 2.00000
27 -10.3848 2.00000
28 -10.2725 2.00000
29 -10.1523 2.00000
30 -10.0915 2.00000
31 -9.8594 2.00000
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33 -9.5452 2.00000
34 -9.2702 2.00000
35 -8.8372 2.00000
36 -8.6570 2.00000
37 -8.4347 2.00000
38 -6.6232 1.85421
39 -6.3785 0.15323
40 -2.7337 -0.00000
41 -2.2282 -0.00000
42 -0.0964 0.00000
43 0.5305 0.00000
44 0.8660 0.00000
45 1.0440 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.3002 2.00000
2 -30.8481 2.00000
3 -30.4800 2.00000
4 -30.1067 2.00000
5 -29.8448 2.00000
6 -29.8161 2.00000
7 -29.5486 2.00000
8 -29.0816 2.00000
9 -27.2029 2.00000
10 -20.2428 2.00000
11 -14.5695 2.00000
12 -14.0620 2.00000
13 -13.5443 2.00000
14 -12.9738 2.00000
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16 -12.2250 2.00000
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21 -11.1797 2.00000
22 -11.0206 2.00000
23 -10.7649 2.00000
24 -10.7343 2.00000
25 -10.6558 2.00000
26 -10.5574 2.00000
27 -10.3861 2.00000
28 -10.2714 2.00000
29 -10.1535 2.00000
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31 -9.8588 2.00000
32 -9.7262 2.00000
33 -9.5458 2.00000
34 -9.2691 2.00000
35 -8.8390 2.00000
36 -8.6578 2.00000
37 -8.4356 2.00000
38 -6.6219 1.84854
39 -6.3777 0.14970
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42 -0.2106 0.00000
43 0.5989 0.00000
44 0.9059 0.00000
45 1.1005 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.3003 2.00000
2 -30.8481 2.00000
3 -30.4802 2.00000
4 -30.1070 2.00000
5 -29.8448 2.00000
6 -29.8159 2.00000
7 -29.5484 2.00000
8 -29.0813 2.00000
9 -27.2026 2.00000
10 -20.2429 2.00000
11 -14.5696 2.00000
12 -14.0618 2.00000
13 -13.5441 2.00000
14 -12.9737 2.00000
15 -12.5687 2.00000
16 -12.2249 2.00000
17 -12.1194 2.00000
18 -12.0958 2.00000
19 -11.8423 2.00000
20 -11.2959 2.00000
21 -11.1796 2.00000
22 -11.0206 2.00000
23 -10.7650 2.00000
24 -10.7345 2.00000
25 -10.6562 2.00000
26 -10.5575 2.00000
27 -10.3860 2.00000
28 -10.2713 2.00000
29 -10.1534 2.00000
30 -10.0916 2.00000
31 -9.8590 2.00000
32 -9.7260 2.00000
33 -9.5457 2.00000
34 -9.2692 2.00000
35 -8.8393 2.00000
36 -8.6577 2.00000
37 -8.4355 2.00000
38 -6.6221 1.84936
39 -6.3781 0.15138
40 -2.7076 -0.00000
41 -2.2226 -0.00000
42 -0.2027 0.00000
43 0.5670 0.00000
44 0.8392 0.00000
45 0.9865 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.3007 2.00000
2 -30.8481 2.00000
3 -30.4799 2.00000
4 -30.1070 2.00000
5 -29.8448 2.00000
6 -29.8160 2.00000
7 -29.5483 2.00000
8 -29.0816 2.00000
9 -27.2021 2.00000
10 -20.2429 2.00000
11 -14.5677 2.00000
12 -14.0633 2.00000
13 -13.5438 2.00000
14 -12.9743 2.00000
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23 -10.7647 2.00000
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33 -9.5455 2.00000
34 -9.2698 2.00000
35 -8.8374 2.00000
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38 -6.6234 1.85485
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45 1.1106 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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6 -29.8148 2.00000
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31 -9.8578 2.00000
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34 -9.2678 2.00000
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38 -6.6209 1.84422
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41 -2.2241 -0.00000
42 -0.1594 0.00000
43 0.5960 0.00000
44 1.0158 0.00000
45 1.0786 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
19.880 27.746 0.003 -0.002 0.004 0.006 -0.004 0.008
27.746 38.729 0.004 -0.003 0.006 0.008 -0.006 0.011
0.003 0.004 4.377 -0.000 0.001 8.168 -0.000 0.002
-0.002 -0.003 -0.000 4.380 -0.000 -0.000 8.174 -0.001
0.004 0.006 0.001 -0.000 4.381 0.002 -0.001 8.176
0.006 0.008 8.168 -0.000 0.002 15.253 -0.001 0.003
-0.004 -0.006 -0.000 8.174 -0.001 -0.001 15.263 -0.002
0.008 0.011 0.002 -0.001 8.176 0.003 -0.002 15.267
total augmentation occupancy for first ion, spin component: 1
12.090 -6.474 1.307 0.261 -0.760 -0.568 -0.111 0.328
-6.474 3.683 -0.883 -0.163 0.485 0.370 0.068 -0.204
1.307 -0.883 5.129 -0.212 0.670 -1.635 0.090 -0.287
0.261 -0.163 -0.212 5.988 0.090 0.090 -2.035 -0.033
-0.760 0.485 0.670 0.090 5.750 -0.287 -0.033 -1.945
-0.568 0.370 -1.635 0.090 -0.287 0.547 -0.037 0.121
-0.111 0.068 0.090 -2.035 -0.033 -0.037 0.726 0.013
0.328 -0.204 -0.287 -0.033 -1.945 0.121 0.013 0.690
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 541.83706 2244.34122 -1284.67132 -241.93303 8.60425 -408.99291
Hartree 2319.12374 4073.81267 735.88285 -195.38340 35.69725 -335.44208
E(xc) -405.42566 -405.94733 -406.20854 0.01829 -0.10175 -0.27372
Local -3920.25272 -7435.57099 -544.50515 430.85272 -59.52400 750.74477
n-local -304.50256 -309.29701 -307.53665 -1.88760 -2.77083 2.44024
augment 146.47022 154.83138 149.91714 1.65436 3.09662 -2.75809
Kinetic 1588.71675 1633.74523 1620.33395 5.42109 17.42535 -4.80255
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.9545173 -24.0061791 -16.7090847 -1.2575717 2.4268889 0.9156537
in kB -22.3576112 -38.4621559 -26.7709167 -2.0148528 3.8883064 1.4670397
external PRESSURE = -29.1968946 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
-----------------------------------------------------------------------------------------------
0.127E+02 -.280E+02 -.612E+01 -.147E+02 0.284E+02 0.701E+01 0.186E+01 -.120E+01 -.728E+00 -.415E-03 0.103E-02 0.677E-04
0.811E+00 -.143E+02 -.347E+02 -.843E+01 0.103E+02 0.352E+02 0.727E+01 0.384E+01 0.459E+00 0.367E-03 -.115E-02 -.308E-03
0.774E+02 0.187E+02 -.646E+02 -.918E+02 -.240E+02 0.717E+02 0.137E+02 0.422E+01 -.704E+01 -.897E-04 -.930E-03 -.277E-03
0.277E+02 -.208E+03 0.324E+03 -.255E+02 0.234E+03 -.366E+03 -.216E+01 -.267E+02 0.424E+02 -.120E-03 0.130E-02 -.560E-03
-.151E+03 -.198E+03 -.297E+03 0.175E+03 0.224E+03 0.332E+03 -.240E+02 -.262E+02 -.354E+02 0.213E-03 0.132E-02 0.479E-03
0.371E+03 -.777E+02 -.110E+03 -.419E+03 0.720E+02 0.123E+03 0.479E+02 0.583E+01 -.136E+02 -.123E-02 0.345E-03 0.108E-03
0.338E+03 0.186E+02 -.197E+03 -.377E+03 -.924E+01 0.219E+03 0.399E+02 -.931E+01 -.228E+02 -.111E-02 -.742E-03 0.294E-03
-.413E+02 0.238E+03 -.285E+03 0.519E+02 -.270E+03 0.309E+03 -.105E+02 0.344E+02 -.259E+02 0.857E-03 -.413E-03 -.611E-03
-.396E+03 -.152E+03 0.106E+03 0.436E+03 0.157E+03 -.121E+03 -.412E+02 -.598E+01 0.151E+02 0.330E-02 -.116E-02 -.157E-02
0.215E+03 0.173E+03 0.324E+03 -.225E+03 -.195E+03 -.365E+03 0.958E+01 0.220E+02 0.420E+02 0.115E-02 -.702E-03 -.494E-03
-.934E+02 0.326E+02 0.362E+03 0.842E+02 -.261E+02 -.381E+03 0.975E+01 -.709E+01 0.200E+02 0.363E-02 -.287E-02 0.158E-02
-.397E+03 0.193E+03 -.123E+03 0.413E+03 -.202E+03 0.136E+03 -.169E+02 0.949E+01 -.139E+02 -.193E-02 0.956E-03 -.261E-02
-----------------------------------------------------------------------------------------------
-.352E+02 -.339E+01 -.403E+00 0.000E+00 0.568E-13 0.000E+00 0.351E+02 0.339E+01 0.412E+00 0.462E-02 -.300E-02 -.390E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07213 7.60777 5.40015 -0.151181 -0.820662 0.159239
3.01670 4.01960 5.37518 -0.339295 -0.198868 0.917625
3.71712 5.92780 5.24397 -0.653901 -1.098477 0.115064
3.15085 8.44085 4.04493 0.110721 -0.400885 0.309993
3.84651 8.42782 6.52281 -0.061430 -0.300507 -0.307651
1.55343 7.41972 5.82762 0.195681 0.063240 -0.081758
1.62432 4.40861 6.14576 1.247050 0.070003 -0.924128
3.50317 2.73925 6.37031 0.008804 2.476390 -1.645397
5.04573 6.21344 4.75904 -0.454021 -0.254339 0.331384
2.67252 3.32293 3.95672 -0.182030 0.775594 0.882215
4.98974 3.89286 3.92594 0.542462 -0.600093 0.713935
6.05182 3.30685 4.90028 -0.262861 0.288603 -0.470520
-----------------------------------------------------------------------------------
total drift: -0.001376 -0.003858 0.004539
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.0028524664 eV
energy without entropy= -57.9832663530 energy(sigma->0) = -57.99632376
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.617 0.916 0.478 2.011
2 0.599 0.778 0.356 1.733
3 0.993 1.952 0.019 2.964
4 1.476 3.740 0.006 5.222
5 1.476 3.741 0.006 5.223
6 1.476 3.745 0.006 5.226
7 1.477 3.724 0.005 5.206
8 1.479 3.699 0.005 5.183
9 1.494 3.631 0.010 5.135
10 1.479 3.727 0.006 5.211
11 1.510 3.539 0.006 5.054
12 1.511 3.522 0.005 5.038
--------------------------------------------------
tot 15.59 36.71 0.91 53.21
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 197.808
User time (sec): 196.788
System time (sec): 1.020
Elapsed time (sec): 197.973
Maximum memory used (kb): 914096.
Average memory used (kb): N/A
Minor page faults: 195973
Major page faults: 0
Voluntary context switches: 4116