./iterations/neb0_image07_iter17_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:49:02
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 0.311 0.768 0.528- 4 1.57 6 1.58 5 1.59 3 1.98
2 0.346 0.344 0.531- 10 1.60 8 1.62 12 1.64 7 1.69 11 1.97
3 0.416 0.600 0.515- 9 1.39 11 1.60 1 1.98
4 0.317 0.855 0.397- 1 1.57
5 0.385 0.845 0.646- 1 1.59
6 0.165 0.733 0.575- 1 1.58
7 0.223 0.433 0.604- 2 1.69
8 0.326 0.221 0.634- 2 1.62
9 0.535 0.664 0.481- 3 1.39
10 0.268 0.307 0.397- 2 1.60
11 0.423 0.479 0.410- 3 1.60 2 1.97
12 0.509 0.324 0.528- 2 1.64
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)
0.311190940 0.768108030 0.527620120
0.346268820 0.344219740 0.531134400
0.416289850 0.600189360 0.515164990
0.317143840 0.854595890 0.396935910
0.385023630 0.844647580 0.646209080
0.164638180 0.732715100 0.575435850
0.222612660 0.433092060 0.604429070
0.326471490 0.221089810 0.633959730
0.534876470 0.663900540 0.481217130
0.267597850 0.307294880 0.396718180
0.423422490 0.479256940 0.409991200
0.508867510 0.323641850 0.528455080
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)
0.31119094 0.76810803 0.52762012
0.34626882 0.34421974 0.53113440
0.41628985 0.60018936 0.51516499
0.31714384 0.85459589 0.39693591
0.38502363 0.84464758 0.64620908
0.16463818 0.73271510 0.57543585
0.22261266 0.43309206 0.60442907
0.32647149 0.22108981 0.63395973
0.53487647 0.66390054 0.48121713
0.26759785 0.30729488 0.39671818
0.42342249 0.47925694 0.40999120
0.50886751 0.32364185 0.52845508
position of ions in cartesian coordinates (Angst):
3.11190940 7.68108030 5.27620120
3.46268820 3.44219740 5.31134400
4.16289850 6.00189360 5.15164990
3.17143840 8.54595890 3.96935910
3.85023630 8.44647580 6.46209080
1.64638180 7.32715100 5.75435850
2.22612660 4.33092060 6.04429070
3.26471490 2.21089810 6.33959730
5.34876470 6.63900540 4.81217130
2.67597850 3.07294880 3.96718180
4.23422490 4.79256940 4.09991200
5.08867510 3.23641850 5.28455080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2276
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8006394E+03 (-0.2584572E+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 = 1948.19683296
-Hartree energ DENC = -7451.21016708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45474670
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00092591
eigenvalues EBANDS = -444.61493974
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 800.63941559 eV
energy without entropy = 800.64034150 energy(sigma->0) = 800.63972423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6945061E+03 (-0.6759820E+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 = 1948.19683296
-Hartree energ DENC = -7451.21016708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45474670
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00350226
eigenvalues EBANDS = -1139.12545766
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.13332583 eV
energy without entropy = 106.12982357 energy(sigma->0) = 106.13215841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 806
total energy-change (2. order) :-0.1673787E+03 (-0.1667836E+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 = 1948.19683296
-Hartree energ DENC = -7451.21016708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45474670
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01020704
eigenvalues EBANDS = -1306.51087207
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24538380 eV
energy without entropy = -61.25559083 energy(sigma->0) = -61.24878614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5197801E+01 (-0.5169892E+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 = 1948.19683296
-Hartree energ DENC = -7451.21016708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45474670
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159863
eigenvalues EBANDS = -1311.71006479
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.44318492 eV
energy without entropy = -66.45478355 energy(sigma->0) = -66.44705113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5966880E-01 (-0.5953294E-01)
number of electron 75.9999630 magnetization
augmentation part 12.0653428 magnetization
Broyden mixing:
rms(total) = 0.18956E+01 rms(broyden)= 0.18916E+01
rms(prec ) = 0.22353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7451.21016708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45474670
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1311.76973135
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.50285372 eV
energy without entropy = -66.51445011 energy(sigma->0) = -66.50671919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.5285519E+01 (-0.2007705E+01)
number of electron 75.9999653 magnetization
augmentation part 11.1821992 magnetization
Broyden mixing:
rms(total) = 0.10139E+01 rms(broyden)= 0.10129E+01
rms(prec ) = 0.10828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
1.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7549.22628588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04737717
PAW double counting = 6415.81793271 -6430.55496771
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1212.24232461
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.21733512 eV
energy without entropy = -61.22893157 energy(sigma->0) = -61.22120060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2405968E+00 (-0.1686272E+00)
number of electron 75.9999656 magnetization
augmentation part 11.1715192 magnetization
Broyden mixing:
rms(total) = 0.40686E+00 rms(broyden)= 0.40678E+00
rms(prec ) = 0.46212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
1.0583 1.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7556.33084420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64481716
PAW double counting = 7570.92281428 -7584.15343229
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1207.00102647
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.97673827 eV
energy without entropy = -60.98833478 energy(sigma->0) = -60.98060377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7947586E-01 (-0.1922531E-01)
number of electron 75.9999653 magnetization
augmentation part 11.1623895 magnetization
Broyden mixing:
rms(total) = 0.17657E+00 rms(broyden)= 0.17646E+00
rms(prec ) = 0.21297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
2.1344 1.1307 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7561.20359996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00663238
PAW double counting = 8143.36089093 -8155.83475696
entropy T*S EENTRO = 0.01159650
eigenvalues EBANDS = -1203.16736206
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.89726241 eV
energy without entropy = -60.90885892 energy(sigma->0) = -60.90112791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2672649E-01 (-0.6050480E-02)
number of electron 75.9999654 magnetization
augmentation part 11.1654923 magnetization
Broyden mixing:
rms(total) = 0.44500E-01 rms(broyden)= 0.44402E-01
rms(prec ) = 0.79446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
2.3521 1.1224 1.1224 0.7797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7564.02645840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23840304
PAW double counting = 8489.83605606 -8501.84032426
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1201.01914566
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87053593 eV
energy without entropy = -60.88213246 energy(sigma->0) = -60.87440144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.7039099E-02 (-0.1895533E-02)
number of electron 75.9999654 magnetization
augmentation part 11.1591757 magnetization
Broyden mixing:
rms(total) = 0.26915E-01 rms(broyden)= 0.26890E-01
rms(prec ) = 0.52289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
2.4506 1.7494 0.9601 0.9601 0.7944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7565.74917348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34779081
PAW double counting = 8546.52107071 -8558.44549972
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1199.47861847
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.86349683 eV
energy without entropy = -60.87509341 energy(sigma->0) = -60.86736235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.2100128E-02 (-0.5042069E-03)
number of electron 75.9999654 magnetization
augmentation part 11.1586491 magnetization
Broyden mixing:
rms(total) = 0.12835E-01 rms(broyden)= 0.12801E-01
rms(prec ) = 0.32206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
2.5695 2.1774 0.8278 1.0403 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7566.28162762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36827637
PAW double counting = 8516.39599654 -8528.29875496
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -1198.98622130
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.86139670 eV
energy without entropy = -60.87299422 energy(sigma->0) = -60.86526254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1657759E-02 (-0.3164299E-03)
number of electron 75.9999654 magnetization
augmentation part 11.1592999 magnetization
Broyden mixing:
rms(total) = 0.86710E-02 rms(broyden)= 0.86630E-02
rms(prec ) = 0.20311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.9009 2.3087 1.4018 0.9422 0.9422 0.8800 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7566.28135328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36125198
PAW double counting = 8492.15127938 -8504.05522717
entropy T*S EENTRO = 0.01160252
eigenvalues EBANDS = -1198.97994463
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.86305446 eV
energy without entropy = -60.87465698 energy(sigma->0) = -60.86692197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3165364E-02 (-0.1478982E-03)
number of electron 75.9999654 magnetization
augmentation part 11.1594471 magnetization
Broyden mixing:
rms(total) = 0.76286E-02 rms(broyden)= 0.76129E-02
rms(prec ) = 0.12965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6047
3.7603 2.4327 1.8641 1.0623 1.0623 0.8851 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7566.15349347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34933812
PAW double counting = 8488.04194112 -8499.95286615
entropy T*S EENTRO = 0.01161300
eigenvalues EBANDS = -1199.09208919
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.86621982 eV
energy without entropy = -60.87783282 energy(sigma->0) = -60.87009082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2865156E-02 (-0.7553430E-04)
number of electron 75.9999654 magnetization
augmentation part 11.1582225 magnetization
Broyden mixing:
rms(total) = 0.39189E-02 rms(broyden)= 0.39146E-02
rms(prec ) = 0.72644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
4.5313 2.4206 2.1584 1.0946 1.0946 1.0728 0.8270 0.8742 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7566.10910398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34582945
PAW double counting = 8496.21718212 -8508.13606423
entropy T*S EENTRO = 0.01162558
eigenvalues EBANDS = -1199.12789066
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.86908498 eV
energy without entropy = -60.88071055 energy(sigma->0) = -60.87296017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1708943E-02 (-0.2014888E-04)
number of electron 75.9999654 magnetization
augmentation part 11.1589455 magnetization
Broyden mixing:
rms(total) = 0.18819E-02 rms(broyden)= 0.18803E-02
rms(prec ) = 0.42435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
5.2573 2.6159 2.2579 1.3759 1.3759 1.0584 1.0584 0.8345 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7565.97662069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33724253
PAW double counting = 8504.33104042 -8516.24634554
entropy T*S EENTRO = 0.01162701
eigenvalues EBANDS = -1199.25707439
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87079392 eV
energy without entropy = -60.88242093 energy(sigma->0) = -60.87466959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1142986E-02 (-0.8964915E-05)
number of electron 75.9999654 magnetization
augmentation part 11.1588034 magnetization
Broyden mixing:
rms(total) = 0.12142E-02 rms(broyden)= 0.12137E-02
rms(prec ) = 0.23451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8915
6.3987 2.9674 2.4297 2.0992 1.0924 1.0924 1.0568 1.0568 0.8355 0.8888
0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7565.97002402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33622620
PAW double counting = 8507.24966599 -8519.16769280
entropy T*S EENTRO = 0.01162642
eigenvalues EBANDS = -1199.26107544
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87193691 eV
energy without entropy = -60.88356332 energy(sigma->0) = -60.87581238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5407694E-03 (-0.3480421E-05)
number of electron 75.9999654 magnetization
augmentation part 11.1589527 magnetization
Broyden mixing:
rms(total) = 0.82614E-03 rms(broyden)= 0.82586E-03
rms(prec ) = 0.12254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9516
6.9236 3.3718 2.4334 2.2207 1.5636 1.1306 1.1306 0.8339 1.0155 1.0155
0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7565.94937167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33495354
PAW double counting = 8507.56911060 -8519.48641290
entropy T*S EENTRO = 0.01162546
eigenvalues EBANDS = -1199.28171945
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87247768 eV
energy without entropy = -60.88410313 energy(sigma->0) = -60.87635283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1957309E-03 (-0.1298732E-05)
number of electron 75.9999654 magnetization
augmentation part 11.1588171 magnetization
Broyden mixing:
rms(total) = 0.42538E-03 rms(broyden)= 0.42511E-03
rms(prec ) = 0.61264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.2398 3.7441 2.5198 2.1023 2.1023 1.0968 1.0968 1.0617 1.0617 0.8845
0.8845 0.8362 0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7565.96235673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33620427
PAW double counting = 8506.00133725 -8517.91941918
entropy T*S EENTRO = 0.01162528
eigenvalues EBANDS = -1199.26940106
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87267341 eV
energy without entropy = -60.88429869 energy(sigma->0) = -60.87654850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5346232E-04 (-0.3820002E-06)
number of electron 75.9999654 magnetization
augmentation part 11.1588368 magnetization
Broyden mixing:
rms(total) = 0.16772E-03 rms(broyden)= 0.16744E-03
rms(prec ) = 0.27362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0287
7.7408 4.2312 2.6370 2.4553 1.7959 1.6121 1.0825 1.0825 0.8352 0.8880
0.8880 1.0711 1.0711 1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7565.95758787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33607762
PAW double counting = 8505.56929438 -8517.48702429
entropy T*S EENTRO = 0.01162471
eigenvalues EBANDS = -1199.27444817
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87272687 eV
energy without entropy = -60.88435158 energy(sigma->0) = -60.87660177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2751189E-04 (-0.1895404E-06)
number of electron 75.9999654 magnetization
augmentation part 11.1588695 magnetization
Broyden mixing:
rms(total) = 0.14889E-03 rms(broyden)= 0.14872E-03
rms(prec ) = 0.20022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0090
7.9359 4.4938 2.8731 2.4603 1.9886 1.5868 1.1104 1.1104 0.8911 0.8911
0.8333 1.0375 1.0375 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7565.95222468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33577104
PAW double counting = 8505.28728969 -8517.20473567
entropy T*S EENTRO = 0.01162478
eigenvalues EBANDS = -1199.27981628
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87275438 eV
energy without entropy = -60.88437916 energy(sigma->0) = -60.87662931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.9176307E-05 (-0.5142821E-07)
number of electron 75.9999654 magnetization
augmentation part 11.1588695 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1948.19683296
-Hartree energ DENC = -7565.95265980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33585075
PAW double counting = 8505.31762048 -8517.23505437
entropy T*S EENTRO = 0.01162490
eigenvalues EBANDS = -1199.27948227
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87276356 eV
energy without entropy = -60.88438846 energy(sigma->0) = -60.87663852
--------------------------------------------------------------------------------------------------------
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 -97.0557 2 -95.5047 3 -77.9408 4 -86.8078 5 -86.6054
6 -86.5959 7 -84.5751 8 -84.0952 9 -87.8286 10 -84.7623
11 -87.3701 12 -84.6406
E-fermi : -7.1521 XC(G=0): -2.1562 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8291 2.00000
2 -31.3097 2.00000
3 -30.9331 2.00000
4 -30.6974 2.00000
5 -30.5102 2.00000
6 -29.2528 2.00000
7 -28.7250 2.00000
8 -28.4139 2.00000
9 -27.9178 2.00000
10 -20.8273 2.00000
11 -15.3477 2.00000
12 -14.6368 2.00000
13 -14.1663 2.00000
14 -13.6447 2.00000
15 -13.0265 2.00000
16 -12.8515 2.00000
17 -12.6368 2.00000
18 -11.8363 2.00000
19 -11.8000 2.00000
20 -11.5186 2.00000
21 -11.4431 2.00000
22 -11.3861 2.00000
23 -11.2526 2.00000
24 -11.1454 2.00000
25 -10.9503 2.00000
26 -10.9025 2.00000
27 -10.6828 2.00000
28 -10.4201 2.00000
29 -10.0895 2.00000
30 -9.7149 2.00000
31 -9.5280 2.00000
32 -9.4350 2.00000
33 -9.1715 2.00000
34 -8.7012 2.00000
35 -8.5546 2.00000
36 -8.2329 2.00000
37 -7.7930 2.00006
38 -7.3190 1.99664
39 -5.1395 -0.00000
40 -1.8628 -0.00000
41 -1.5877 0.00000
42 -0.3478 0.00000
43 0.5242 0.00000
44 0.8859 0.00000
45 1.2787 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8302 2.00000
2 -31.3111 2.00000
3 -30.9347 2.00000
4 -30.6989 2.00000
5 -30.5112 2.00000
6 -29.2539 2.00000
7 -28.7264 2.00000
8 -28.4152 2.00000
9 -27.9193 2.00000
10 -20.8277 2.00000
11 -15.3484 2.00000
12 -14.6376 2.00000
13 -14.1673 2.00000
14 -13.6454 2.00000
15 -13.0274 2.00000
16 -12.8524 2.00000
17 -12.6377 2.00000
18 -11.8376 2.00000
19 -11.8013 2.00000
20 -11.5201 2.00000
21 -11.4442 2.00000
22 -11.3874 2.00000
23 -11.2540 2.00000
24 -11.1465 2.00000
25 -10.9517 2.00000
26 -10.9040 2.00000
27 -10.6842 2.00000
28 -10.4218 2.00000
29 -10.0907 2.00000
30 -9.7160 2.00000
31 -9.5296 2.00000
32 -9.4364 2.00000
33 -9.1730 2.00000
34 -8.7024 2.00000
35 -8.5561 2.00000
36 -8.2343 2.00000
37 -7.7944 2.00005
38 -7.3205 1.99992
39 -5.1414 -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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27.900 38.945 -0.006 -0.001 0.007 -0.012 -0.002 0.014
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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 -106.38042 3254.06078 -1199.48839 173.98235 -111.14718 -320.22809
Hartree 1744.83153 4964.70643 856.40984 82.12016 -66.01109 -233.60304
E(xc) -407.59010 -407.51411 -408.18038 0.25669 -0.10115 -0.31535
Local -2713.67864 -9312.66017 -753.60106 -235.45817 188.29767 541.37702
n-local -304.40293 -310.08621 -305.98357 2.00001 3.45184 -1.34608
augment 149.38034 152.18413 151.73438 -2.22396 -1.67222 1.79112
Kinetic 1603.04021 1627.86202 1627.46148 -17.51216 -16.54348 14.98227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.7213833 -11.3685040 -11.5690700 3.1649303 -3.7256128 2.6578558
in kB -23.5862665 -18.2143595 -18.5357018 5.0707796 -5.9690924 4.2583564
external PRESSURE = -20.1121093 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
-----------------------------------------------------------------------------------------------
0.302E+02 -.120E+02 0.868E+01 -.328E+02 0.157E+02 -.835E+01 0.254E+01 -.447E+01 -.609E-01 -.360E-05 -.109E-04 -.353E-04
-.745E+00 0.324E+02 -.410E+02 -.335E+01 -.422E+02 0.419E+02 0.279E+01 0.833E+01 0.112E+00 -.227E-03 0.916E-04 0.947E-04
0.492E+02 -.306E+02 -.115E+03 -.620E+02 0.172E+02 0.145E+03 0.132E+02 0.141E+02 -.291E+02 -.330E-03 0.192E-03 0.381E-03
0.486E+02 -.199E+03 0.329E+03 -.467E+02 0.228E+03 -.373E+03 -.195E+01 -.298E+02 0.434E+02 0.138E-03 0.216E-04 0.236E-03
-.128E+03 -.185E+03 -.316E+03 0.151E+03 0.211E+03 0.353E+03 -.228E+02 -.261E+02 -.382E+02 -.285E-03 -.246E-03 -.214E-03
0.383E+03 -.351E+02 -.110E+03 -.431E+03 0.233E+02 0.126E+03 0.481E+02 0.118E+02 -.165E+02 0.772E-03 -.118E-03 0.131E-04
0.334E+03 -.535E+02 -.243E+03 -.365E+03 0.701E+02 0.261E+03 0.334E+02 -.164E+02 -.188E+02 0.135E-03 0.445E-03 0.512E-04
0.590E+02 0.272E+03 -.294E+03 -.645E+02 -.306E+03 0.324E+03 0.537E+01 0.336E+02 -.291E+02 -.517E-04 -.937E-04 0.383E-03
-.480E+03 -.186E+03 0.817E+02 0.525E+03 0.205E+03 -.931E+02 -.442E+02 -.187E+02 0.115E+02 0.235E-03 0.510E-03 0.538E-04
0.247E+03 0.189E+03 0.363E+03 -.271E+03 -.200E+03 -.402E+03 0.249E+02 0.104E+02 0.387E+02 -.463E-04 0.235E-03 -.730E-04
-.116E+03 0.227E+02 0.406E+03 0.126E+03 -.319E+02 -.432E+03 -.122E+02 0.124E+02 0.255E+02 -.405E-03 0.125E-03 0.303E-03
-.432E+03 0.182E+03 -.588E+02 0.475E+03 -.190E+03 0.587E+02 -.438E+02 0.730E+01 0.830E+00 -.608E-03 0.399E-03 0.987E-04
-----------------------------------------------------------------------------------------------
-.547E+01 -.222E+01 0.117E+02 0.000E+00 0.114E-12 -.213E-13 0.545E+01 0.222E+01 -.117E+02 -.674E-03 0.155E-02 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.11191 7.68108 5.27620 -0.116746 -0.749173 0.273135
3.46269 3.44220 5.31134 -1.306947 -1.501162 1.008896
4.16290 6.00189 5.15165 0.478488 0.613634 0.529287
3.17144 8.54596 3.96936 -0.005465 -0.091626 -0.250325
3.85024 8.44648 6.46209 -0.062559 -0.644929 -0.514201
1.64638 7.32715 5.75436 0.359104 -0.046643 -0.322573
2.22613 4.33092 6.04429 2.119176 0.296939 -0.838883
3.26471 2.21090 6.33960 -0.138392 -0.271183 -0.067709
5.34876 6.63901 4.81217 0.416100 0.062201 0.018676
2.67598 3.07295 3.96718 0.268555 -0.601205 -0.208390
4.23422 4.79257 4.09991 -1.647629 3.182647 -0.307047
5.08868 3.23642 5.28455 -0.363683 -0.249501 0.679133
-----------------------------------------------------------------------------------
total drift: -0.015675 0.001818 0.000811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.8727635578 eV
energy without entropy= -60.8843884558 energy(sigma->0) = -60.87663852
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.895 0.459 1.979
2 0.590 0.864 0.474 1.929
3 1.081 1.762 0.031 2.873
4 1.478 3.742 0.007 5.226
5 1.478 3.731 0.006 5.216
6 1.478 3.736 0.006 5.220
7 1.476 3.719 0.004 5.200
8 1.473 3.755 0.005 5.232
9 1.496 3.643 0.013 5.152
10 1.474 3.755 0.006 5.234
11 1.503 3.623 0.006 5.132
12 1.476 3.741 0.005 5.223
--------------------------------------------------
tot 15.63 36.96 1.02 53.62
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 182.711
User time (sec): 181.863
System time (sec): 0.848
Elapsed time (sec): 182.885
Maximum memory used (kb): 906468.
Average memory used (kb): N/A
Minor page faults: 148658
Major page faults: 0
Voluntary context switches: 2655