./neb0_image07_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 04:36:40
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 0.761 0.537- 4 1.57 6 1.58 5 1.58 3 1.89
2 0.344 0.334 0.518- 8 1.59 10 1.59 7 1.64 12 1.65 11 2.12
3 0.426 0.611 0.543- 9 1.39 11 1.60 1 1.89
4 0.322 0.829 0.395- 1 1.57
5 0.369 0.857 0.648- 1 1.58
6 0.162 0.725 0.575- 1 1.58
7 0.240 0.448 0.573- 2 1.64
8 0.342 0.243 0.648- 2 1.59
9 0.543 0.673 0.501- 3 1.39
10 0.261 0.266 0.400- 2 1.59
11 0.399 0.513 0.419- 3 1.60 2 2.12
12 0.505 0.313 0.490- 2 1.65
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)
0.311053290 0.761206640 0.536629430
0.343860490 0.334144650 0.517966610
0.425780650 0.610885240 0.542994840
0.321600570 0.828509430 0.395084180
0.369495480 0.856882990 0.648448280
0.162451050 0.724831600 0.574648320
0.239759290 0.448095310 0.572808240
0.342036020 0.242593850 0.648297830
0.542971190 0.672909880 0.500828150
0.260547470 0.266467470 0.400037110
0.399478880 0.513250790 0.419112170
0.505369350 0.312973940 0.490415600
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)
0.31105329 0.76120664 0.53662943
0.34386049 0.33414465 0.51796661
0.42578065 0.61088524 0.54299484
0.32160057 0.82850943 0.39508418
0.36949548 0.85688299 0.64844828
0.16245105 0.72483160 0.57464832
0.23975929 0.44809531 0.57280824
0.34203602 0.24259385 0.64829783
0.54297119 0.67290988 0.50082815
0.26054747 0.26646747 0.40003711
0.39947888 0.51325079 0.41911217
0.50536935 0.31297394 0.49041560
position of ions in cartesian coordinates (Angst):
3.11053290 7.61206640 5.36629430
3.43860490 3.34144650 5.17966610
4.25780650 6.10885240 5.42994840
3.21600570 8.28509430 3.95084180
3.69495480 8.56882990 6.48448280
1.62451050 7.24831600 5.74648320
2.39759290 4.48095310 5.72808240
3.42036020 2.42593850 6.48297830
5.42971190 6.72909880 5.00828150
2.60547470 2.66467470 4.00037110
3.99478880 5.13250790 4.19112170
5.05369350 3.12973940 4.90415600
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 2272
Maximum index for augmentation-charges 4049 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7901858E+03 (-0.2598832E+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 = 1998.55360039
-Hartree energ DENC = -7498.29144736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53363772
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02195150
eigenvalues EBANDS = -458.44578372
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.18582718 eV
energy without entropy = 790.16387569 energy(sigma->0) = 790.17851002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6889691E+03 (-0.6720382E+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 = 1998.55360039
-Hartree energ DENC = -7498.29144736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53363772
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00461647
eigenvalues EBANDS = -1147.39751818
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.21675770 eV
energy without entropy = 101.21214122 energy(sigma->0) = 101.21521887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1640153E+03 (-0.1635487E+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 = 1998.55360039
-Hartree energ DENC = -7498.29144736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53363772
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01222850
eigenvalues EBANDS = -1311.42043979
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.79855189 eV
energy without entropy = -62.81078039 energy(sigma->0) = -62.80262805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4590165E+01 (-0.4568229E+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 = 1998.55360039
-Hartree energ DENC = -7498.29144736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53363772
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159695
eigenvalues EBANDS = -1316.00997339
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.38871704 eV
energy without entropy = -67.40031399 energy(sigma->0) = -67.39258269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.5203316E-01 (-0.5194712E-01)
number of electron 76.0000185 magnetization
augmentation part 12.0526109 magnetization
Broyden mixing:
rms(total) = 0.19240E+01 rms(broyden)= 0.19199E+01
rms(prec ) = 0.22404E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7498.29144736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53363772
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1316.06200606
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.44075021 eV
energy without entropy = -67.45234666 energy(sigma->0) = -67.44461569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4974979E+01 (-0.1955356E+01)
number of electron 76.0000175 magnetization
augmentation part 11.1954297 magnetization
Broyden mixing:
rms(total) = 0.10449E+01 rms(broyden)= 0.10440E+01
rms(prec ) = 0.11043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
1.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7595.78684499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10908286
PAW double counting = 6471.27579033 -6486.00971123
entropy T*S EENTRO = 0.01159660
eigenvalues EBANDS = -1217.35178875
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.46577102 eV
energy without entropy = -62.47736761 energy(sigma->0) = -62.46963655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1943150E+00 (-0.1288631E+00)
number of electron 76.0000176 magnetization
augmentation part 11.1784250 magnetization
Broyden mixing:
rms(total) = 0.40312E+00 rms(broyden)= 0.40306E+00
rms(prec ) = 0.44782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.0584 1.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7604.29893895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80625092
PAW double counting = 7755.34759803 -7768.64208527
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1210.78198148
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.27145601 eV
energy without entropy = -62.28305257 energy(sigma->0) = -62.27532153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4584960E-01 (-0.1279863E-01)
number of electron 76.0000175 magnetization
augmentation part 11.1732524 magnetization
Broyden mixing:
rms(total) = 0.15714E+00 rms(broyden)= 0.15710E+00
rms(prec ) = 0.18445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
2.2431 0.9588 1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7609.79214179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21907347
PAW double counting = 8408.93041187 -8421.45195301
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1206.42869767
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22560642 eV
energy without entropy = -62.23720296 energy(sigma->0) = -62.22947193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1005978E-01 (-0.3433339E-02)
number of electron 76.0000175 magnetization
augmentation part 11.1744127 magnetization
Broyden mixing:
rms(total) = 0.36147E-01 rms(broyden)= 0.36107E-01
rms(prec ) = 0.60092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
2.3990 1.2999 0.8689 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7613.41089830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49722840
PAW double counting = 8772.90971186 -8784.98712608
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1203.52216325
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21554664 eV
energy without entropy = -62.22714319 energy(sigma->0) = -62.21941216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2855457E-02 (-0.1081992E-02)
number of electron 76.0000175 magnetization
augmentation part 11.1692799 magnetization
Broyden mixing:
rms(total) = 0.22057E-01 rms(broyden)= 0.22043E-01
rms(prec ) = 0.39380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
2.4512 1.7907 0.9679 0.9679 0.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7614.92589570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58792798
PAW double counting = 8798.01108049 -8810.03881184
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.14469284
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21269118 eV
energy without entropy = -62.22428774 energy(sigma->0) = -62.21655670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1987436E-03 (-0.2362616E-03)
number of electron 76.0000175 magnetization
augmentation part 11.1704490 magnetization
Broyden mixing:
rms(total) = 0.90615E-02 rms(broyden)= 0.90472E-02
rms(prec ) = 0.24313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.5526 2.1240 0.9072 1.1049 1.0572 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.22416184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59466453
PAW double counting = 8762.92203261 -8774.93805849
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.86466998
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21249244 eV
energy without entropy = -62.22408900 energy(sigma->0) = -62.21635796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1551599E-02 (-0.1576263E-03)
number of electron 76.0000175 magnetization
augmentation part 11.1703896 magnetization
Broyden mixing:
rms(total) = 0.69390E-02 rms(broyden)= 0.69341E-02
rms(prec ) = 0.15493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
2.8471 2.3401 1.4849 0.9758 0.9480 0.9345 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.41709491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59862562
PAW double counting = 8742.34758650 -8754.36926022
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.67160177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21404404 eV
energy without entropy = -62.22564061 energy(sigma->0) = -62.21790956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2316491E-02 (-0.9706069E-04)
number of electron 76.0000175 magnetization
augmentation part 11.1703458 magnetization
Broyden mixing:
rms(total) = 0.65218E-02 rms(broyden)= 0.65100E-02
rms(prec ) = 0.10239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
3.6428 2.4402 1.8525 1.0990 1.0990 0.9415 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.39044348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59174739
PAW double counting = 8738.52147265 -8750.54809436
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.68874347
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21636053 eV
energy without entropy = -62.22795710 energy(sigma->0) = -62.22022605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.1838213E-02 (-0.5185259E-04)
number of electron 76.0000175 magnetization
augmentation part 11.1696407 magnetization
Broyden mixing:
rms(total) = 0.32428E-02 rms(broyden)= 0.32408E-02
rms(prec ) = 0.57986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6101
4.0656 2.4411 2.1839 1.0756 1.0756 0.9440 0.9440 0.9546 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.39601153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59053658
PAW double counting = 8746.54390427 -8758.57291559
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.68141322
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21819874 eV
energy without entropy = -62.22979532 energy(sigma->0) = -62.22206427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1224440E-02 (-0.1314014E-04)
number of electron 76.0000175 magnetization
augmentation part 11.1699634 magnetization
Broyden mixing:
rms(total) = 0.16505E-02 rms(broyden)= 0.16495E-02
rms(prec ) = 0.34536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
4.9242 2.5868 2.2636 1.1945 1.1945 1.0696 1.0696 0.9157 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.31996174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58511396
PAW double counting = 8755.13490059 -8767.16067146
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.75650529
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21942318 eV
energy without entropy = -62.23101976 energy(sigma->0) = -62.22328871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5965450E-03 (-0.3229228E-05)
number of electron 76.0000175 magnetization
augmentation part 11.1700030 magnetization
Broyden mixing:
rms(total) = 0.11532E-02 rms(broyden)= 0.11527E-02
rms(prec ) = 0.22706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8560
6.1488 2.9452 2.3223 2.1312 1.0637 1.0637 1.0212 1.0212 0.9255 0.8867
0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.30929747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58347885
PAW double counting = 8756.14826413 -8768.17449728
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.76566870
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22001973 eV
energy without entropy = -62.23161630 energy(sigma->0) = -62.22388525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.5563895E-03 (-0.4278297E-05)
number of electron 76.0000175 magnetization
augmentation part 11.1700877 magnetization
Broyden mixing:
rms(total) = 0.72688E-03 rms(broyden)= 0.72658E-03
rms(prec ) = 0.11161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9203
6.8431 3.1288 2.4789 2.2392 1.4091 1.1202 1.1202 0.9147 0.9700 0.9700
0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.29858751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58248436
PAW double counting = 8756.31323182 -8768.33948117
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.77592436
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22057611 eV
energy without entropy = -62.23217269 energy(sigma->0) = -62.22444164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1790692E-03 (-0.9908678E-06)
number of electron 76.0000175 magnetization
augmentation part 11.1699826 magnetization
Broyden mixing:
rms(total) = 0.30686E-03 rms(broyden)= 0.30661E-03
rms(prec ) = 0.48361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
7.2512 3.6641 2.5987 2.1979 1.9443 1.1718 1.0587 1.0587 0.9138 0.9360
0.9360 0.9061 0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.30444729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58336630
PAW double counting = 8754.99938789 -8767.02651753
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.77024529
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22075518 eV
energy without entropy = -62.23235176 energy(sigma->0) = -62.22462071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5309660E-04 (-0.3323763E-06)
number of electron 76.0000175 magnetization
augmentation part 11.1700050 magnetization
Broyden mixing:
rms(total) = 0.16542E-03 rms(broyden)= 0.16536E-03
rms(prec ) = 0.25501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0316
7.8192 4.1749 2.5958 2.2996 2.1530 1.2921 1.2921 1.0929 1.0929 0.9064
0.9321 0.9321 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.29772601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58314201
PAW double counting = 8754.55159908 -8766.57854961
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.77697448
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22080828 eV
energy without entropy = -62.23240486 energy(sigma->0) = -62.22467381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.2705699E-04 (-0.1657025E-06)
number of electron 76.0000175 magnetization
augmentation part 11.1700255 magnetization
Broyden mixing:
rms(total) = 0.11482E-03 rms(broyden)= 0.11468E-03
rms(prec ) = 0.15824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0591
8.1428 4.5250 2.9133 2.4997 2.0473 1.8467 1.1122 1.1122 1.0731 1.0414
0.8997 0.9262 0.9262 0.9104 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.29467969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58301573
PAW double counting = 8754.41543334 -8766.44227194
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.78003353
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22083534 eV
energy without entropy = -62.23243191 energy(sigma->0) = -62.22470086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) :-0.1152111E-04 (-0.5062769E-07)
number of electron 76.0000175 magnetization
augmentation part 11.1700197 magnetization
Broyden mixing:
rms(total) = 0.54340E-04 rms(broyden)= 0.54315E-04
rms(prec ) = 0.75296E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0447
8.1941 4.7708 3.0405 2.4941 2.2678 1.8284 1.1801 1.1801 0.9425 0.9425
0.9285 0.9285 1.0852 0.9075 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.29485447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58306904
PAW double counting = 8754.41766345 -8766.44452103
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.77990459
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22084686 eV
energy without entropy = -62.23244343 energy(sigma->0) = -62.22471238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.5741281E-05 (-0.2723733E-07)
number of electron 76.0000175 magnetization
augmentation part 11.1700197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1998.55360039
-Hartree energ DENC = -7615.29433162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58309384
PAW double counting = 8754.50467239 -8766.53151797
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.78046998
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22085260 eV
energy without entropy = -62.23244917 energy(sigma->0) = -62.22471812
--------------------------------------------------------------------------------------------------------
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 -96.6490 2 -95.6003 3 -77.7933 4 -86.5036 5 -86.4361
6 -86.4272 7 -84.9816 8 -84.6259 9 -87.6010 10 -85.2214
11 -86.9155 12 -84.7033
E-fermi : -7.2859 XC(G=0): -2.1598 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.5716 2.00000
2 -31.1071 2.00000
3 -30.4787 2.00000
4 -30.4716 2.00000
5 -30.3711 2.00000
6 -29.6738 2.00000
7 -29.0142 2.00000
8 -28.8440 2.00000
9 -28.3770 2.00000
10 -20.8459 2.00000
11 -15.0385 2.00000
12 -14.5042 2.00000
13 -13.7947 2.00000
14 -13.5766 2.00000
15 -12.9517 2.00000
16 -12.6722 2.00000
17 -12.5898 2.00000
18 -11.6983 2.00000
19 -11.6439 2.00000
20 -11.5370 2.00000
21 -11.4500 2.00000
22 -11.2924 2.00000
23 -11.2750 2.00000
24 -10.9421 2.00000
25 -10.8002 2.00000
26 -10.6841 2.00000
27 -10.5360 2.00000
28 -10.3326 2.00000
29 -10.2399 2.00000
30 -10.1324 2.00000
31 -9.9037 2.00000
32 -9.6488 2.00000
33 -9.5286 2.00000
34 -9.0208 2.00000
35 -8.9150 2.00000
36 -8.7090 2.00000
37 -8.2291 2.00000
38 -7.4524 1.99566
39 -4.4798 -0.00000
40 -1.7166 0.00000
41 -1.1232 0.00000
42 0.0559 0.00000
43 0.8167 0.00000
44 1.1564 0.00000
45 1.2858 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.5728 2.00000
2 -31.1085 2.00000
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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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27.849 38.872 -0.002 0.001 0.002 -0.004 0.002 0.003
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0.002 0.003 0.003 0.001 8.200 0.006 0.001 15.313
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 -123.26508 3307.60690 -1185.79306 137.76239 85.14684 -259.66112
Hartree 1745.39330 5019.73285 850.16306 56.05117 54.37430 -191.68277
E(xc) -407.95343 -408.06383 -408.42380 0.33019 -0.03295 -0.24680
Local -2701.48194 -9426.46087 -753.49191 -170.16767 -124.38006 443.80142
n-local -304.52370 -309.74103 -303.87434 1.53440 4.99392 -0.75864
augment 150.08763 152.70878 150.74658 -2.66363 -2.24584 0.91324
Kinetic 1608.45468 1631.86908 1619.90462 -20.61936 -20.88827 7.30763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.2098967 -12.2694888 -10.6902110 2.2274887 -3.0320467 -0.3270259
in kB -21.1645971 -19.6578968 -17.1276136 3.5688319 -4.8578765 -0.5239535
external PRESSURE = -19.3167025 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
-----------------------------------------------------------------------------------------------
0.330E+02 -.307E+02 -.180E+02 -.341E+02 0.328E+02 0.177E+02 0.941E+00 -.221E+01 0.492E+00 -.818E-05 0.118E-03 0.277E-04
-.430E+01 0.526E+02 0.587E+01 0.126E+01 -.600E+02 -.256E+01 0.348E+01 0.696E+01 -.287E+01 -.209E-04 0.407E-04 -.498E-04
-.252E+02 0.298E+01 -.202E+03 0.169E+02 -.213E+02 0.233E+03 0.821E+01 0.181E+02 -.316E+02 -.185E-03 -.668E-04 0.204E-04
0.457E+02 -.204E+03 0.358E+03 -.423E+02 0.227E+03 -.405E+03 -.345E+01 -.228E+02 0.467E+02 0.674E-04 0.133E-04 -.621E-04
-.916E+02 -.219E+03 -.312E+03 0.110E+03 0.251E+03 0.348E+03 -.182E+02 -.321E+02 -.361E+02 0.339E-04 0.102E-03 0.130E-03
0.405E+03 -.416E+02 -.111E+03 -.453E+03 0.294E+02 0.124E+03 0.491E+02 0.120E+02 -.129E+02 0.154E-03 -.456E-04 -.195E-04
0.352E+03 -.263E+02 -.200E+03 -.382E+03 0.533E+02 0.216E+03 0.302E+02 -.274E+02 -.153E+02 -.576E-04 0.178E-03 -.738E-05
0.195E+02 0.226E+03 -.358E+03 -.196E+02 -.253E+03 0.398E+03 -.259E+00 0.268E+02 -.390E+02 -.315E-04 -.133E-04 0.135E-04
-.505E+03 -.167E+03 0.558E+02 0.549E+03 0.185E+03 -.696E+02 -.438E+02 -.181E+02 0.138E+02 -.214E-03 0.276E-04 -.795E-04
0.231E+03 0.206E+03 0.319E+03 -.256E+03 -.227E+03 -.354E+03 0.264E+02 0.210E+02 0.352E+02 -.167E-04 -.529E-05 -.126E-03
-.541E+02 0.322E+02 0.407E+03 0.554E+02 -.390E+02 -.434E+03 -.126E+01 0.833E+01 0.270E+02 0.293E-05 0.230E-03 0.729E-04
-.413E+03 0.171E+03 0.645E+02 0.455E+03 -.178E+03 -.709E+02 -.436E+02 0.751E+01 0.637E+01 0.396E-04 0.517E-04 -.568E-04
-----------------------------------------------------------------------------------------------
-.781E+01 0.187E+01 0.833E+01 -.171E-12 0.568E-13 0.284E-13 0.778E+01 -.186E+01 -.831E+01 -.237E-03 0.630E-03 -.137E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.11053 7.61207 5.36629 -0.130302 -0.203129 0.102745
3.43860 3.34145 5.17967 0.448371 -0.440950 0.436371
4.25781 6.10885 5.42995 -0.035707 -0.238905 -0.518543
3.21601 8.28509 3.95084 -0.032573 0.020446 -0.223109
3.69495 8.56883 6.48448 0.100408 -0.326456 -0.135432
1.62451 7.24832 5.74648 0.182700 -0.123994 -0.136313
2.39759 4.48095 5.72808 0.359713 -0.373897 0.055991
3.42036 2.42594 6.48298 -0.295754 -0.414062 0.316482
5.42971 6.72910 5.00828 0.214578 -0.006935 -0.029202
2.60547 2.66467 4.00037 0.411970 0.147962 -0.092362
3.99479 5.13251 4.19112 0.045565 1.514562 0.260157
5.05369 3.12974 4.90416 -1.268970 0.445356 -0.036787
-----------------------------------------------------------------------------------
total drift: -0.030688 0.006187 0.013751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.2208525997 eV
energy without entropy= -62.2324491747 energy(sigma->0) = -62.22471812
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.928 0.481 2.040
2 0.596 0.885 0.493 1.974
3 1.088 1.764 0.032 2.884
4 1.477 3.746 0.006 5.229
5 1.477 3.740 0.006 5.223
6 1.477 3.742 0.006 5.225
7 1.474 3.748 0.005 5.227
8 1.473 3.758 0.006 5.237
9 1.496 3.642 0.013 5.151
10 1.474 3.748 0.006 5.228
11 1.496 3.628 0.006 5.130
12 1.476 3.731 0.005 5.212
--------------------------------------------------
tot 15.64 37.06 1.06 53.76
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 184.764
User time (sec): 183.880
System time (sec): 0.884
Elapsed time (sec): 185.405
Maximum memory used (kb): 911716.
Average memory used (kb): N/A
Minor page faults: 174852
Major page faults: 0
Voluntary context switches: 4309