./iterations/neb0_image07_iter27_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 00:23:55
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 0.310 0.762 0.527- 4 1.56 5 1.58 6 1.58 3 1.87
2 0.346 0.340 0.527- 8 1.59 10 1.63 7 1.64 12 1.68 11 1.98
3 0.413 0.606 0.525- 9 1.37 11 1.61 1 1.87
4 0.316 0.849 0.398- 1 1.56
5 0.385 0.837 0.643- 1 1.58
6 0.162 0.733 0.575- 1 1.58
7 0.240 0.446 0.593- 2 1.64
8 0.334 0.228 0.638- 2 1.59
9 0.534 0.659 0.487- 3 1.37
10 0.261 0.300 0.394- 2 1.63
11 0.410 0.490 0.413- 3 1.61 2 1.98
12 0.513 0.322 0.529- 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)
0.309595940 0.761681160 0.526544650
0.346150900 0.340401740 0.526589650
0.413419270 0.605996620 0.524862340
0.316055350 0.849280520 0.397533220
0.385222760 0.836603670 0.643346400
0.161726930 0.733299310 0.574604680
0.239869410 0.446477060 0.592534060
0.334182890 0.228409280 0.638185260
0.534123920 0.658627570 0.486945940
0.261137970 0.299638200 0.393880780
0.410106470 0.490175790 0.413127060
0.512811930 0.322160860 0.529116690
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)
0.30959594 0.76168116 0.52654465
0.34615090 0.34040174 0.52658965
0.41341927 0.60599662 0.52486234
0.31605535 0.84928052 0.39753322
0.38522276 0.83660367 0.64334640
0.16172693 0.73329931 0.57460468
0.23986941 0.44647706 0.59253406
0.33418289 0.22840928 0.63818526
0.53412392 0.65862757 0.48694594
0.26113797 0.29963820 0.39388078
0.41010647 0.49017579 0.41312706
0.51281193 0.32216086 0.52911669
position of ions in cartesian coordinates (Angst):
3.09595940 7.61681160 5.26544650
3.46150900 3.40401740 5.26589650
4.13419270 6.05996620 5.24862340
3.16055350 8.49280520 3.97533220
3.85222760 8.36603670 6.43346400
1.61726930 7.33299310 5.74604680
2.39869410 4.46477060 5.92534060
3.34182890 2.28409280 6.38185260
5.34123920 6.58627570 4.86945940
2.61137970 2.99638200 3.93880780
4.10106470 4.90175790 4.13127060
5.12811930 3.22160860 5.29116690
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2276
Maximum index for augmentation-charges 4066 (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 : 912
total energy-change (2. order) : 0.8030290E+03 (-0.2587605E+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 = 2045.79954851
-Hartree energ DENC = -7544.03093097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.74853275
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01923554
eigenvalues EBANDS = -447.32122754
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.02902694 eV
energy without entropy = 803.00979140 energy(sigma->0) = 803.02261509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6962615E+03 (-0.6775093E+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 = 2045.79954851
-Hartree energ DENC = -7544.03093097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.74853275
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00190538
eigenvalues EBANDS = -1143.56536203
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.76756230 eV
energy without entropy = 106.76565691 energy(sigma->0) = 106.76692717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) :-0.1685714E+03 (-0.1680442E+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 = 2045.79954851
-Hartree energ DENC = -7544.03093097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.74853275
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01199749
eigenvalues EBANDS = -1312.14681913
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.80380270 eV
energy without entropy = -61.81580019 energy(sigma->0) = -61.80780186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5160813E+01 (-0.5131203E+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 = 2045.79954851
-Hartree energ DENC = -7544.03093097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.74853275
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159840
eigenvalues EBANDS = -1317.30723254
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.96461520 eV
energy without entropy = -66.97621360 energy(sigma->0) = -66.96848134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6119494E-01 (-0.6100267E-01)
number of electron 75.9999987 magnetization
augmentation part 12.0647584 magnetization
Broyden mixing:
rms(total) = 0.19238E+01 rms(broyden)= 0.19197E+01
rms(prec ) = 0.22470E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7544.03093097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.74853275
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1317.36842536
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.02581014 eV
energy without entropy = -67.03740642 energy(sigma->0) = -67.02967557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5115361E+01 (-0.1951667E+01)
number of electron 75.9999987 magnetization
augmentation part 11.2047943 magnetization
Broyden mixing:
rms(total) = 0.10268E+01 rms(broyden)= 0.10259E+01
rms(prec ) = 0.10896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
1.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7641.32260148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31937731
PAW double counting = 6467.16917556 -6481.90891670
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1218.71113242
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.91044901 eV
energy without entropy = -61.92204544 energy(sigma->0) = -61.91431448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2057030E+00 (-0.1488721E+00)
number of electron 75.9999987 magnetization
augmentation part 11.1849496 magnetization
Broyden mixing:
rms(total) = 0.40642E+00 rms(broyden)= 0.40635E+00
rms(prec ) = 0.45390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
1.0850 1.5125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7650.08403760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02542424
PAW double counting = 7726.93405719 -7740.22440278
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1211.89943574
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.70474602 eV
energy without entropy = -61.71634240 energy(sigma->0) = -61.70861148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5843748E-01 (-0.1614875E-01)
number of electron 75.9999986 magnetization
augmentation part 11.1850064 magnetization
Broyden mixing:
rms(total) = 0.15644E+00 rms(broyden)= 0.15639E+00
rms(prec ) = 0.18728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
2.2177 0.9700 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7655.00876369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39956443
PAW double counting = 8378.21990993 -8390.72403386
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1208.07663401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64630854 eV
energy without entropy = -61.65790491 energy(sigma->0) = -61.65017400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1533971E-01 (-0.3871226E-02)
number of electron 75.9999986 magnetization
augmentation part 11.1831800 magnetization
Broyden mixing:
rms(total) = 0.37262E-01 rms(broyden)= 0.37209E-01
rms(prec ) = 0.66114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
2.3872 1.2321 1.0982 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7658.62636039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67908705
PAW double counting = 8738.70204400 -8750.79506425
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1205.13432390
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63096883 eV
energy without entropy = -61.64256520 energy(sigma->0) = -61.63483428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4265684E-02 (-0.1256991E-02)
number of electron 75.9999985 magnetization
augmentation part 11.1777937 magnetization
Broyden mixing:
rms(total) = 0.23748E-01 rms(broyden)= 0.23730E-01
rms(prec ) = 0.44573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
2.4494 1.8098 0.9578 0.9578 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.09597364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77025216
PAW double counting = 8775.38306501 -8787.41628524
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1203.81141009
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.62670314 eV
energy without entropy = -61.63829952 energy(sigma->0) = -61.63056860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7877557E-03 (-0.3594331E-03)
number of electron 75.9999985 magnetization
augmentation part 11.1792224 magnetization
Broyden mixing:
rms(total) = 0.10045E-01 rms(broyden)= 0.10026E-01
rms(prec ) = 0.27271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.5734 2.1076 0.8982 1.0704 1.0377 1.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.40053064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77680368
PAW double counting = 8738.78042599 -8750.79679977
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1203.52946348
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.62591539 eV
energy without entropy = -61.63751192 energy(sigma->0) = -61.62978090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1656980E-02 (-0.2038675E-03)
number of electron 75.9999985 magnetization
augmentation part 11.1790053 magnetization
Broyden mixing:
rms(total) = 0.75741E-02 rms(broyden)= 0.75687E-02
rms(prec ) = 0.17572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
2.9103 2.3309 1.4949 0.9891 0.9189 0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.54702644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77933294
PAW double counting = 8719.28365061 -8731.30562265
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -1203.38155641
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.62757237 eV
energy without entropy = -61.63916965 energy(sigma->0) = -61.63143813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 931
total energy-change (2. order) :-0.3052506E-02 (-0.1261014E-03)
number of electron 75.9999985 magnetization
augmentation part 11.1789829 magnetization
Broyden mixing:
rms(total) = 0.70242E-02 rms(broyden)= 0.70097E-02
rms(prec ) = 0.11124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
3.7771 2.4579 1.9012 1.0673 1.0673 0.9492 0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.47058742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76910881
PAW double counting = 8713.54403325 -8725.57273978
entropy T*S EENTRO = 0.01159949
eigenvalues EBANDS = -1203.44409152
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63062487 eV
energy without entropy = -61.64222436 energy(sigma->0) = -61.63449137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2155654E-02 (-0.6416128E-04)
number of electron 75.9999985 magnetization
augmentation part 11.1783127 magnetization
Broyden mixing:
rms(total) = 0.39322E-02 rms(broyden)= 0.39299E-02
rms(prec ) = 0.65633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
4.1484 2.4543 2.0529 1.0703 1.0703 0.9752 0.8833 0.8833 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.43966911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76624777
PAW double counting = 8721.88465289 -8733.91590728
entropy T*S EENTRO = 0.01160131
eigenvalues EBANDS = -1203.47175840
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63278053 eV
energy without entropy = -61.64438184 energy(sigma->0) = -61.63664763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1235041E-02 (-0.1123528E-04)
number of electron 75.9999985 magnetization
augmentation part 11.1786170 magnetization
Broyden mixing:
rms(total) = 0.19208E-02 rms(broyden)= 0.19199E-02
rms(prec ) = 0.40488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
4.9152 2.5988 2.2105 1.2732 1.2732 1.0480 1.0480 0.9117 0.8994 0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.36834327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76145166
PAW double counting = 8729.88614896 -8741.91466808
entropy T*S EENTRO = 0.01160131
eigenvalues EBANDS = -1203.54225845
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63401557 eV
energy without entropy = -61.64561688 energy(sigma->0) = -61.63788267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.9346556E-03 (-0.6022794E-05)
number of electron 75.9999985 magnetization
augmentation part 11.1786437 magnetization
Broyden mixing:
rms(total) = 0.11782E-02 rms(broyden)= 0.11778E-02
rms(prec ) = 0.23803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8762
6.3115 2.9794 2.3927 2.0872 1.0913 1.0913 0.9152 1.0064 1.0064 0.8784
0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.34430580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75915252
PAW double counting = 8732.97126884 -8745.00070406
entropy T*S EENTRO = 0.01160130
eigenvalues EBANDS = -1203.56401532
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63495023 eV
energy without entropy = -61.64655153 energy(sigma->0) = -61.63881733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6131972E-03 (-0.4679400E-05)
number of electron 75.9999985 magnetization
augmentation part 11.1787557 magnetization
Broyden mixing:
rms(total) = 0.90996E-03 rms(broyden)= 0.90974E-03
rms(prec ) = 0.12570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9013
6.8128 3.2010 2.4466 2.1372 1.2459 1.2459 1.0633 0.9010 0.9770 0.9770
0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.32779069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75792249
PAW double counting = 8733.88885570 -8745.91810078
entropy T*S EENTRO = 0.01160113
eigenvalues EBANDS = -1203.58010357
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63556342 eV
energy without entropy = -61.64716456 energy(sigma->0) = -61.63943047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1602768E-03 (-0.7190447E-06)
number of electron 75.9999985 magnetization
augmentation part 11.1786595 magnetization
Broyden mixing:
rms(total) = 0.48185E-03 rms(broyden)= 0.48166E-03
rms(prec ) = 0.67197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
7.1447 3.5052 2.5316 2.0133 2.0133 1.1831 1.0360 1.0360 0.9262 0.9474
0.9474 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.33444086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75866870
PAW double counting = 8732.50236608 -8744.53222080
entropy T*S EENTRO = 0.01160113
eigenvalues EBANDS = -1203.57375024
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63572370 eV
energy without entropy = -61.64732483 energy(sigma->0) = -61.63959074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6596186E-04 (-0.3383150E-06)
number of electron 75.9999985 magnetization
augmentation part 11.1786576 magnetization
Broyden mixing:
rms(total) = 0.19298E-03 rms(broyden)= 0.19291E-03
rms(prec ) = 0.30261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
7.8925 4.1087 2.6559 2.3740 1.9836 1.1862 1.1862 1.1047 1.1047 0.9122
0.9054 0.9054 0.9527 0.9527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.33193889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75870725
PAW double counting = 8731.74020826 -8743.77000136
entropy T*S EENTRO = 0.01160106
eigenvalues EBANDS = -1203.57641827
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63578966 eV
energy without entropy = -61.64739072 energy(sigma->0) = -61.63965668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2970173E-04 (-0.1785563E-06)
number of electron 75.9999985 magnetization
augmentation part 11.1786741 magnetization
Broyden mixing:
rms(total) = 0.11907E-03 rms(broyden)= 0.11895E-03
rms(prec ) = 0.16738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0470
8.0897 4.5186 2.9388 2.4960 1.8258 1.8258 1.1455 1.1455 1.0669 1.0669
0.8975 0.8975 0.9034 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.33018372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75863908
PAW double counting = 8731.34166987 -8743.37141447
entropy T*S EENTRO = 0.01160103
eigenvalues EBANDS = -1203.57818343
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63581936 eV
energy without entropy = -61.64742039 energy(sigma->0) = -61.63968637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 574
total energy-change (2. order) :-0.1444955E-04 (-0.5996767E-07)
number of electron 75.9999985 magnetization
augmentation part 11.1786707 magnetization
Broyden mixing:
rms(total) = 0.56056E-04 rms(broyden)= 0.56020E-04
rms(prec ) = 0.75935E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0474
8.2127 4.7363 3.0541 2.4406 2.3373 1.8462 1.1337 1.1337 0.9003 0.9003
1.1936 0.9470 0.9470 1.0313 1.0313 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.32942015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75863334
PAW double counting = 8731.32858302 -8743.35831228
entropy T*S EENTRO = 0.01160105
eigenvalues EBANDS = -1203.57897109
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63583381 eV
energy without entropy = -61.64743486 energy(sigma->0) = -61.63970083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.6284200E-05 (-0.2773632E-07)
number of electron 75.9999985 magnetization
augmentation part 11.1786707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2045.79954851
-Hartree energ DENC = -7660.32852898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75863466
PAW double counting = 8731.48424581 -8743.51393140
entropy T*S EENTRO = 0.01160105
eigenvalues EBANDS = -1203.57991354
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63584010 eV
energy without entropy = -61.64744115 energy(sigma->0) = -61.63970711
--------------------------------------------------------------------------------------------------------
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 -96.7725 2 -95.5444 3 -77.9483 4 -86.7147 5 -86.4586
6 -86.4789 7 -84.9289 8 -84.4855 9 -87.8273 10 -84.9030
11 -87.2996 12 -84.4217
E-fermi : -7.2216 XC(G=0): -2.1524 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0260 2.00000
2 -31.2555 2.00000
3 -30.7985 2.00000
4 -30.6077 2.00000
5 -30.4111 2.00000
6 -29.4615 2.00000
7 -28.7716 2.00000
8 -28.7184 2.00000
9 -28.0902 2.00000
10 -21.0373 2.00000
11 -15.4077 2.00000
12 -14.6990 2.00000
13 -14.0778 2.00000
14 -13.7466 2.00000
15 -13.0219 2.00000
16 -12.7376 2.00000
17 -12.6982 2.00000
18 -11.8213 2.00000
19 -11.7594 2.00000
20 -11.4988 2.00000
21 -11.4147 2.00000
22 -11.3809 2.00000
23 -11.3343 2.00000
24 -11.1017 2.00000
25 -10.9469 2.00000
26 -10.7798 2.00000
27 -10.6022 2.00000
28 -10.3094 2.00000
29 -10.1747 2.00000
30 -9.9305 2.00000
31 -9.7151 2.00000
32 -9.5687 2.00000
33 -9.2592 2.00000
34 -8.9736 2.00000
35 -8.7496 2.00000
36 -8.5568 2.00000
37 -7.9217 2.00001
38 -7.3886 1.99700
39 -4.9583 -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 -0.006 -0.003 0.003 -0.011 -0.006 0.006
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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 -73.22507 3306.94801 -1187.92820 138.28600 -73.60439 -240.99274
Hartree 1780.42093 5007.60673 872.29582 69.06886 -35.98176 -176.96446
E(xc) -407.99654 -408.12757 -408.62127 0.31289 -0.08039 -0.26983
Local -2782.22127 -9410.53932 -780.05695 -189.87297 121.00622 408.33685
n-local -305.02181 -309.03608 -306.05549 0.44419 3.58198 -0.59142
augment 149.56595 152.53912 151.57999 -1.76085 -1.72515 1.18184
Kinetic 1604.86623 1631.13708 1627.60718 -12.78835 -16.44266 8.79543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.5329447 -9.3933741 -11.1002834 3.6897810 -3.2461691 -0.5043312
in kB -21.6821771 -15.0498510 -17.7846224 5.9116835 -5.2009385 -0.8080280
external PRESSURE = -18.1722169 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
-----------------------------------------------------------------------------------------------
0.438E+02 -.225E+02 0.138E+02 -.446E+02 0.257E+02 -.131E+02 0.350E+00 -.342E+01 -.181E+00 0.847E-06 0.156E-03 0.818E-04
-.474E+01 0.678E+02 -.340E+01 0.888E+00 -.744E+02 0.732E+01 0.414E+01 0.613E+01 -.404E+01 -.920E-05 0.645E-05 0.583E-04
0.323E+02 -.278E+02 -.138E+03 -.443E+02 0.125E+02 0.169E+03 0.127E+02 0.148E+02 -.312E+02 -.246E-03 -.921E-04 0.505E-04
0.482E+02 -.213E+03 0.337E+03 -.460E+02 0.244E+03 -.381E+03 -.215E+01 -.306E+02 0.429E+02 0.593E-04 -.844E-04 0.683E-04
-.131E+03 -.209E+03 -.325E+03 0.155E+03 0.235E+03 0.363E+03 -.239E+02 -.255E+02 -.381E+02 -.663E-05 0.121E-03 0.148E-03
0.399E+03 -.488E+02 -.113E+03 -.448E+03 0.396E+02 0.129E+03 0.485E+02 0.905E+01 -.167E+02 0.281E-03 -.203E-04 -.352E-05
0.340E+03 -.389E+02 -.248E+03 -.370E+03 0.633E+02 0.267E+03 0.312E+02 -.245E+02 -.187E+02 0.249E-04 0.126E-03 0.138E-04
0.580E+02 0.271E+03 -.314E+03 -.605E+02 -.304E+03 0.348E+03 0.169E+01 0.326E+02 -.340E+02 0.383E-04 -.685E-04 0.190E-03
-.510E+03 -.175E+03 0.837E+02 0.558E+03 0.191E+03 -.968E+02 -.475E+02 -.155E+02 0.131E+02 -.375E-03 -.148E-04 0.935E-05
0.241E+03 0.198E+03 0.347E+03 -.266E+03 -.209E+03 -.383E+03 0.260E+02 0.106E+02 0.370E+02 -.262E-04 0.939E-04 -.219E-04
-.889E+02 0.378E+02 0.418E+03 0.964E+02 -.445E+02 -.445E+03 -.871E+01 0.862E+01 0.273E+02 -.377E-04 0.257E-03 0.115E-03
-.428E+03 0.172E+03 -.336E+02 0.469E+03 -.178E+03 0.355E+02 -.421E+02 0.678E+01 -.231E+01 -.647E-04 0.569E-04 0.684E-04
-----------------------------------------------------------------------------------------------
-.230E+00 0.111E+02 0.250E+02 0.000E+00 0.000E+00 0.284E-13 0.228E+00 -.111E+02 -.250E+02 -.361E-03 0.537E-03 0.778E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.09596 7.61681 5.26545 -0.522921 -0.220022 0.539002
3.46151 3.40402 5.26590 0.291413 -0.492009 -0.112761
4.13419 6.05997 5.24862 0.664570 -0.568409 -0.182797
3.16055 8.49281 3.97533 -0.004534 0.054841 -0.621734
3.85223 8.36604 6.43346 0.108780 -0.222811 -0.020755
1.61727 7.33299 5.74605 0.285718 -0.179945 -0.344072
2.39869 4.46477 5.92534 0.807712 -0.036425 -0.127541
3.34183 2.28409 6.38185 -0.806954 -0.892748 0.407616
5.34124 6.58628 4.86946 0.793114 0.563524 0.002556
2.61138 2.99638 3.93881 0.971275 -0.394801 0.594658
4.10106 4.90176 4.13127 -1.220707 1.946070 0.230638
5.12812 3.22161 5.29117 -1.367465 0.442735 -0.364808
-----------------------------------------------------------------------------------
total drift: -0.002480 0.017413 -0.000332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.6358400967 eV
energy without entropy= -61.6474411514 energy(sigma->0) = -61.63970711
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.933 0.489 2.053
2 0.590 0.871 0.481 1.942
3 1.080 1.790 0.034 2.904
4 1.477 3.748 0.007 5.232
5 1.477 3.742 0.006 5.225
6 1.478 3.739 0.006 5.223
7 1.474 3.744 0.005 5.224
8 1.473 3.763 0.006 5.242
9 1.495 3.651 0.014 5.160
10 1.474 3.739 0.005 5.219
11 1.499 3.629 0.006 5.134
12 1.476 3.727 0.005 5.208
--------------------------------------------------
tot 15.63 37.08 1.06 53.77
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 188.075
User time (sec): 187.199
System time (sec): 0.876
Elapsed time (sec): 188.247
Maximum memory used (kb): 913976.
Average memory used (kb): N/A
Minor page faults: 173160
Major page faults: 0
Voluntary context switches: 2654