./iterations/neb0_image07_iter39_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 2024.09.20 01:05:57
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 0.764 0.529- 4 1.57 5 1.58 6 1.58 3 1.90
2 0.347 0.339 0.524- 8 1.59 10 1.61 7 1.63 12 1.68 11 1.98
3 0.415 0.608 0.531- 9 1.37 11 1.61 1 1.90
4 0.315 0.845 0.395- 1 1.57
5 0.386 0.836 0.645- 1 1.58
6 0.158 0.732 0.573- 1 1.58
7 0.249 0.453 0.587- 2 1.63
8 0.335 0.231 0.639- 2 1.59
9 0.535 0.658 0.491- 3 1.37
10 0.261 0.290 0.398- 2 1.61
11 0.403 0.496 0.415- 3 1.61 2 1.98
12 0.514 0.321 0.521- 2 1.68
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)
0.306858820 0.763784320 0.529353750
0.347428790 0.339195810 0.523510550
0.414530130 0.607651240 0.530762370
0.315250460 0.845221960 0.395422630
0.385674550 0.836100480 0.645320930
0.158027470 0.732490690 0.572755450
0.248664560 0.452883220 0.586839360
0.335361410 0.230624900 0.639035820
0.535133230 0.658297280 0.490630230
0.260506450 0.290290850 0.397597760
0.402679410 0.495505720 0.415466530
0.514288470 0.320705300 0.520575360
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)
0.30685882 0.76378432 0.52935375
0.34742879 0.33919581 0.52351055
0.41453013 0.60765124 0.53076237
0.31525046 0.84522196 0.39542263
0.38567455 0.83610048 0.64532093
0.15802747 0.73249069 0.57275545
0.24866456 0.45288322 0.58683936
0.33536141 0.23062490 0.63903582
0.53513323 0.65829728 0.49063023
0.26050645 0.29029085 0.39759776
0.40267941 0.49550572 0.41546653
0.51428847 0.32070530 0.52057536
position of ions in cartesian coordinates (Angst):
3.06858820 7.63784320 5.29353750
3.47428790 3.39195810 5.23510550
4.14530130 6.07651240 5.30762370
3.15250460 8.45221960 3.95422630
3.85674550 8.36100480 6.45320930
1.58027470 7.32490690 5.72755450
2.48664560 4.52883220 5.86839360
3.35361410 2.30624900 6.39035820
5.35133230 6.58297280 4.90630230
2.60506450 2.90290850 3.97597760
4.02679410 4.95505720 4.15466530
5.14288470 3.20705300 5.20575360
--------------------------------------------------------------------------------------------------------
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 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. 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 2290
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7920222E+03 (-0.2599036E+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 = 2064.41654311
-Hartree energ DENC = -7562.46056704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75377944
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02497486
eigenvalues EBANDS = -458.52641964
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.02217940 eV
energy without entropy = 791.99720453 energy(sigma->0) = 792.01385444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6893510E+03 (-0.6714704E+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 = 2064.41654311
-Hartree energ DENC = -7562.46056704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75377944
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00311441
eigenvalues EBANDS = -1147.85554887
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.67118970 eV
energy without entropy = 102.66807530 energy(sigma->0) = 102.67015157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) :-0.1649010E+03 (-0.1644525E+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 = 2064.41654311
-Hartree energ DENC = -7562.46056704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75377944
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01279991
eigenvalues EBANDS = -1312.76621541
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22979134 eV
energy without entropy = -62.24259125 energy(sigma->0) = -62.23405798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4863711E+01 (-0.4835647E+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 = 2064.41654311
-Hartree energ DENC = -7562.46056704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75377944
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159780
eigenvalues EBANDS = -1317.62872440
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.09350243 eV
energy without entropy = -67.10510023 energy(sigma->0) = -67.09736836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5865157E-01 (-0.5847392E-01)
number of electron 75.9999930 magnetization
augmentation part 12.0647104 magnetization
Broyden mixing:
rms(total) = 0.19222E+01 rms(broyden)= 0.19181E+01
rms(prec ) = 0.22414E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7562.46056704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.75377944
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1317.68737447
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.15215399 eV
energy without entropy = -67.16375030 energy(sigma->0) = -67.15601943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5036249E+01 (-0.1945934E+01)
number of electron 75.9999939 magnetization
augmentation part 11.2055016 magnetization
Broyden mixing:
rms(total) = 0.10247E+01 rms(broyden)= 0.10239E+01
rms(prec ) = 0.10864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
1.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7660.15520025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32647366
PAW double counting = 6469.39433062 -6484.14121705
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1218.70093492
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11590461 eV
energy without entropy = -62.12750105 energy(sigma->0) = -62.11977009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1944008E+00 (-0.1466176E+00)
number of electron 75.9999935 magnetization
augmentation part 11.1870592 magnetization
Broyden mixing:
rms(total) = 0.40469E+00 rms(broyden)= 0.40463E+00
rms(prec ) = 0.45118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
1.0791 1.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7669.24280530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03933094
PAW double counting = 7731.50890384 -7744.80859291
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1211.57898375
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.92150386 eV
energy without entropy = -61.93310028 energy(sigma->0) = -61.92536933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.5329261E-01 (-0.1499491E-01)
number of electron 75.9999936 magnetization
augmentation part 11.1869422 magnetization
Broyden mixing:
rms(total) = 0.15436E+00 rms(broyden)= 0.15431E+00
rms(prec ) = 0.18414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
2.2318 0.9710 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7674.54873047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42872029
PAW double counting = 8384.67849894 -8397.19889356
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1207.38844976
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.86821125 eV
energy without entropy = -61.87980765 energy(sigma->0) = -61.87207672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1407212E-01 (-0.3642669E-02)
number of electron 75.9999935 magnetization
augmentation part 11.1843839 magnetization
Broyden mixing:
rms(total) = 0.36148E-01 rms(broyden)= 0.36108E-01
rms(prec ) = 0.63856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
2.3817 1.2973 0.8906 1.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7678.47380219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71852578
PAW double counting = 8750.55422117 -8762.66380323
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1204.14992396
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85413913 eV
energy without entropy = -61.86573554 energy(sigma->0) = -61.85800460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.4093733E-02 (-0.1363591E-02)
number of electron 75.9999935 magnetization
augmentation part 11.1791754 magnetization
Broyden mixing:
rms(total) = 0.23016E-01 rms(broyden)= 0.22999E-01
rms(prec ) = 0.42963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
2.4497 1.7969 0.9574 0.9574 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7679.99043400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80593086
PAW double counting = 8778.61824486 -8790.67236759
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.77206285
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85004539 eV
energy without entropy = -61.86164182 energy(sigma->0) = -61.85391087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.8243780E-03 (-0.3071157E-03)
number of electron 75.9999935 magnetization
augmentation part 11.1811022 magnetization
Broyden mixing:
rms(total) = 0.98934E-02 rms(broyden)= 0.98748E-02
rms(prec ) = 0.26747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
2.5640 2.1270 1.0947 0.9293 1.0272 1.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.31806060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81095712
PAW double counting = 8746.59292486 -8758.62727163
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.46841409
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.84922102 eV
energy without entropy = -61.86081744 energy(sigma->0) = -61.85308649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.1508386E-02 (-0.1905238E-03)
number of electron 75.9999935 magnetization
augmentation part 11.1807344 magnetization
Broyden mixing:
rms(total) = 0.71828E-02 rms(broyden)= 0.71773E-02
rms(prec ) = 0.17013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
2.8522 2.3197 1.4704 0.9379 0.9379 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.59559941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81698135
PAW double counting = 8727.31671749 -8739.35831747
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.19115468
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85072940 eV
energy without entropy = -61.86232583 energy(sigma->0) = -61.85459488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.2666205E-02 (-0.1133690E-03)
number of electron 75.9999935 magnetization
augmentation part 11.1806714 magnetization
Broyden mixing:
rms(total) = 0.69623E-02 rms(broyden)= 0.69496E-02
rms(prec ) = 0.11215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6212
3.7412 2.4619 1.8548 1.0726 1.0726 0.9753 0.8957 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.58783262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80899047
PAW double counting = 8722.53214992 -8734.57971368
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.18763302
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85339561 eV
energy without entropy = -61.86499203 energy(sigma->0) = -61.85726108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.2258244E-02 (-0.6205942E-04)
number of electron 75.9999935 magnetization
augmentation part 11.1801362 magnetization
Broyden mixing:
rms(total) = 0.37307E-02 rms(broyden)= 0.37284E-02
rms(prec ) = 0.63931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
4.2162 2.4607 2.0688 1.0847 1.0847 0.9783 0.9073 0.9073 0.7205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.56216820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80462536
PAW double counting = 8729.62184177 -8741.67200076
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.20859534
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85565385 eV
energy without entropy = -61.86725028 energy(sigma->0) = -61.85951933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1301544E-02 (-0.1306234E-04)
number of electron 75.9999935 magnetization
augmentation part 11.1803921 magnetization
Broyden mixing:
rms(total) = 0.19097E-02 rms(broyden)= 0.19088E-02
rms(prec ) = 0.39519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
4.9857 2.5568 2.1985 1.2697 1.2697 1.0299 1.0299 0.9400 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.50508586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80042682
PAW double counting = 8738.13504462 -8750.18273738
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.26524693
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85695540 eV
energy without entropy = -61.86855182 energy(sigma->0) = -61.86082087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8262052E-03 (-0.4995794E-05)
number of electron 75.9999935 magnetization
augmentation part 11.1804066 magnetization
Broyden mixing:
rms(total) = 0.11306E-02 rms(broyden)= 0.11297E-02
rms(prec ) = 0.23902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
6.2109 2.9002 2.3259 2.1912 1.0757 1.0757 1.0272 1.0272 0.9279 0.8667
0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.48955291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79846698
PAW double counting = 8740.80832371 -8752.85698562
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.27867709
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85778160 eV
energy without entropy = -61.86937803 energy(sigma->0) = -61.86164708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 763
total energy-change (2. order) :-0.6284235E-03 (-0.4489855E-05)
number of electron 75.9999935 magnetization
augmentation part 11.1805347 magnetization
Broyden mixing:
rms(total) = 0.85083E-03 rms(broyden)= 0.85058E-03
rms(prec ) = 0.12282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9200
6.8371 3.2570 2.4604 2.1889 1.2074 1.2074 1.1538 1.0256 1.0256 0.9080
0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.47032685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79705026
PAW double counting = 8741.89791905 -8753.94652775
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.29716805
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85841002 eV
energy without entropy = -61.87000645 energy(sigma->0) = -61.86227550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1865983E-03 (-0.9979646E-06)
number of electron 75.9999935 magnetization
augmentation part 11.1804265 magnetization
Broyden mixing:
rms(total) = 0.46920E-03 rms(broyden)= 0.46902E-03
rms(prec ) = 0.64581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
7.1970 3.6171 2.5513 2.0860 2.0860 1.1994 1.0658 1.0658 0.9228 0.9723
0.9723 0.8810 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.47442897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79773560
PAW double counting = 8740.57853283 -8752.62780635
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.29327306
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85859662 eV
energy without entropy = -61.87019305 energy(sigma->0) = -61.86246210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.6402196E-04 (-0.3434058E-06)
number of electron 75.9999935 magnetization
augmentation part 11.1804426 magnetization
Broyden mixing:
rms(total) = 0.17248E-03 rms(broyden)= 0.17239E-03
rms(prec ) = 0.26901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0345
7.8708 4.1605 2.5684 2.3647 2.1084 1.3003 1.3003 1.0873 1.0873 0.9139
0.9722 0.9722 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.47015031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79768699
PAW double counting = 8739.85164158 -8751.90069677
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.29778546
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85866064 eV
energy without entropy = -61.87025707 energy(sigma->0) = -61.86252612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.2619110E-04 (-0.1795851E-06)
number of electron 75.9999935 magnetization
augmentation part 11.1804525 magnetization
Broyden mixing:
rms(total) = 0.13017E-03 rms(broyden)= 0.13003E-03
rms(prec ) = 0.17681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0342
8.0524 4.4541 2.8662 2.4514 1.9701 1.6265 1.1570 1.1570 1.0832 1.0832
0.9043 0.9697 0.9697 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.46979471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79769783
PAW double counting = 8739.54281135 -8751.59187547
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.29816916
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85868684 eV
energy without entropy = -61.87028326 energy(sigma->0) = -61.86255231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1043617E-04 (-0.5016101E-07)
number of electron 75.9999935 magnetization
augmentation part 11.1804491 magnetization
Broyden mixing:
rms(total) = 0.51337E-04 rms(broyden)= 0.51286E-04
rms(prec ) = 0.74798E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0445
8.1822 4.7514 3.0096 2.4947 2.1500 1.8988 1.1749 1.1749 0.8863 0.8863
1.1325 0.9903 0.9903 0.9140 1.0381 1.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.46907138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79769105
PAW double counting = 8739.51843515 -8751.56746777
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.29892766
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85869727 eV
energy without entropy = -61.87029370 energy(sigma->0) = -61.86256275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.6838037E-05 (-0.2977405E-07)
number of electron 75.9999935 magnetization
augmentation part 11.1804491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2064.41654311
-Hartree energ DENC = -7680.46813709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79767758
PAW double counting = 8739.61380883 -8751.66281365
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.29988309
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85870411 eV
energy without entropy = -61.87030054 energy(sigma->0) = -61.86256959
--------------------------------------------------------------------------------------------------------
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 -96.7968 2 -95.4766 3 -77.7738 4 -86.6938 5 -86.5798
6 -86.5646 7 -84.9144 8 -84.4791 9 -87.6566 10 -85.0465
11 -87.0881 12 -84.4032
E-fermi : -7.0560 XC(G=0): -2.1513 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8526 2.00000
2 -31.2537 2.00000
3 -30.6711 2.00000
4 -30.6321 2.00000
5 -30.5275 2.00000
6 -29.4917 2.00000
7 -28.8835 2.00000
8 -28.7137 2.00000
9 -28.0887 2.00000
10 -20.8142 2.00000
11 -15.2601 2.00000
12 -14.5947 2.00000
13 -13.9547 2.00000
14 -13.7141 2.00000
15 -13.0012 2.00000
16 -12.8085 2.00000
17 -12.6737 2.00000
18 -11.7675 2.00000
19 -11.6996 2.00000
20 -11.5082 2.00000
21 -11.4560 2.00000
22 -11.4059 2.00000
23 -11.3858 2.00000
24 -11.0148 2.00000
25 -10.9177 2.00000
26 -10.7985 2.00000
27 -10.6055 2.00000
28 -10.4109 2.00000
29 -10.1391 2.00000
30 -9.9749 2.00000
31 -9.7323 2.00000
32 -9.5117 2.00000
33 -9.3443 2.00000
34 -8.9449 2.00000
35 -8.8027 2.00000
36 -8.5643 2.00000
37 -7.9712 2.00000
38 -7.2228 1.99647
39 -4.6747 -0.00000
40 -1.4483 0.00000
41 -1.1667 0.00000
42 0.2114 0.00000
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--------------------------------------------------------------------------------------------------------
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
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27.871 38.904 0.000 -0.000 -0.001 0.000 -0.000 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -66.58153 3331.41030 -1200.41715 146.20043 -40.11084 -217.51316
Hartree 1787.82369 5033.71534 858.92451 65.59720 -15.65031 -164.01011
E(xc) -408.03512 -408.18023 -408.64764 0.33116 -0.09564 -0.27991
Local -2796.13966 -9462.70208 -752.65295 -192.24005 68.04026 373.84489
n-local -304.83297 -309.39195 -305.59095 1.03055 4.05724 0.09760
augment 149.60734 152.69920 151.48725 -2.06154 -1.81117 0.84847
Kinetic 1604.77580 1632.00888 1626.57773 -15.17079 -17.06922 5.97644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3038091 -10.3618951 -10.2405739 3.6869636 -2.6396747 -1.0357816
in kB -21.3150613 -16.6015935 -16.4072153 5.9071695 -4.2292269 -1.6595058
external PRESSURE = -18.1079567 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
-----------------------------------------------------------------------------------------------
0.482E+02 -.350E+02 0.606E+01 -.482E+02 0.368E+02 -.583E+01 -.142E+00 -.250E+01 -.165E+00 0.601E-04 0.125E-03 0.101E-03
-.922E+01 0.740E+02 -.136E+01 0.535E+01 -.801E+02 0.506E+01 0.466E+01 0.582E+01 -.339E+01 0.536E-05 0.375E-04 0.795E-04
0.172E+02 -.314E+02 -.153E+03 -.290E+02 0.159E+02 0.185E+03 0.122E+02 0.151E+02 -.319E+02 -.247E-03 -.781E-04 0.103E-04
0.465E+02 -.210E+03 0.339E+03 -.437E+02 0.237E+03 -.384E+03 -.287E+01 -.276E+02 0.444E+02 0.104E-03 -.866E-04 0.340E-04
-.128E+03 -.213E+03 -.324E+03 0.153E+03 0.237E+03 0.363E+03 -.257E+02 -.243E+02 -.381E+02 0.828E-04 0.131E-03 0.183E-03
0.401E+03 -.510E+02 -.108E+03 -.449E+03 0.405E+02 0.123E+03 0.489E+02 0.106E+02 -.147E+02 0.299E-03 -.726E-04 -.478E-04
0.341E+03 -.305E+02 -.252E+03 -.369E+03 0.574E+02 0.270E+03 0.287E+02 -.273E+02 -.178E+02 0.884E-04 0.170E-03 -.235E-04
0.545E+02 0.263E+03 -.324E+03 -.571E+02 -.295E+03 0.359E+03 0.193E+01 0.315E+02 -.347E+02 0.671E-04 -.604E-04 0.129E-03
-.515E+03 -.170E+03 0.827E+02 0.563E+03 0.186E+03 -.965E+02 -.474E+02 -.149E+02 0.137E+02 -.341E-03 -.693E-06 -.533E-06
0.243E+03 0.205E+03 0.338E+03 -.270E+03 -.219E+03 -.375E+03 0.275E+02 0.140E+02 0.365E+02 0.103E-03 0.132E-03 0.125E-04
-.710E+02 0.322E+02 0.427E+03 0.762E+02 -.369E+02 -.454E+03 -.593E+01 0.639E+01 0.275E+02 -.537E-04 0.226E-03 0.167E-03
-.427E+03 0.174E+03 -.988E+01 0.468E+03 -.180E+03 0.104E+02 -.423E+02 0.651E+01 -.874E+00 -.971E-04 0.904E-04 0.144E-04
-----------------------------------------------------------------------------------------------
0.363E+00 0.682E+01 0.197E+02 0.114E-12 -.568E-13 -.142E-13 -.373E+00 -.682E+01 -.196E+02 0.709E-04 0.612E-03 0.658E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06859 7.63784 5.29354 -0.143495 -0.708294 0.059153
3.47429 3.39196 5.23511 0.796352 -0.297213 0.307059
4.14530 6.07651 5.30762 0.341404 -0.349390 -0.258182
3.15250 8.45222 3.95423 -0.040977 0.012205 -0.209934
3.85675 8.36100 6.45321 -0.090260 0.020800 0.024812
1.58027 7.32491 5.72755 0.408649 0.006512 -0.225334
2.48665 4.52883 5.86839 0.160778 -0.427753 0.288395
3.35361 2.30625 6.39036 -0.652135 -0.649902 0.376141
5.35133 6.58297 4.90630 0.773161 0.574088 -0.112480
2.60506 2.90291 3.97598 0.733356 -0.249909 0.097207
4.02679 4.95506 4.15467 -0.695768 1.658600 -0.001179
5.14288 3.20705 5.20575 -1.591066 0.410256 -0.345657
-----------------------------------------------------------------------------------
total drift: -0.010489 -0.005119 0.026273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.8587041099 eV
energy without entropy= -61.8703005368 energy(sigma->0) = -61.86256959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.924 0.480 2.035
2 0.591 0.881 0.491 1.964
3 1.087 1.776 0.034 2.897
4 1.478 3.744 0.007 5.228
5 1.478 3.742 0.006 5.226
6 1.478 3.737 0.006 5.221
7 1.474 3.753 0.005 5.231
8 1.473 3.762 0.006 5.240
9 1.495 3.653 0.014 5.162
10 1.474 3.746 0.006 5.226
11 1.496 3.638 0.006 5.140
12 1.476 3.726 0.005 5.206
--------------------------------------------------
tot 15.63 37.08 1.07 53.78
total amount of memory used by VASP MPI-rank0 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. 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): 185.940
User time (sec): 185.016
System time (sec): 0.924
Elapsed time (sec): 186.122
Maximum memory used (kb): 908288.
Average memory used (kb): N/A
Minor page faults: 180541
Major page faults: 0
Voluntary context switches: 2633