./iterations/neb0_image04_iter22_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 00:06:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.310 0.757 0.539- 6 1.57 5 1.59 4 1.59 3 1.81
2 0.318 0.392 0.525- 7 1.59 10 1.59 8 1.60 11 1.86 3 2.06
3 0.378 0.590 0.523- 9 1.43 1 1.81 2 2.06
4 0.318 0.843 0.405- 1 1.59
5 0.385 0.844 0.648- 1 1.59
6 0.159 0.738 0.579- 1 1.57
7 0.192 0.445 0.606- 2 1.59
8 0.353 0.270 0.622- 2 1.60
9 0.509 0.635 0.486- 3 1.43
10 0.252 0.324 0.398- 2 1.59
11 0.467 0.408 0.415- 12 1.68 2 1.86
12 0.584 0.326 0.503- 11 1.68
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.309716840 0.757056030 0.538587160
0.318429360 0.392160600 0.525372220
0.377592740 0.589931990 0.522848860
0.318202050 0.842914880 0.404929300
0.384600310 0.843974680 0.648239020
0.159331450 0.738345980 0.579010210
0.191991560 0.445018190 0.605535580
0.353298070 0.270120890 0.622324600
0.508650890 0.634624420 0.485697850
0.252247900 0.324030390 0.397500740
0.466546500 0.408305810 0.414598990
0.583796070 0.326267930 0.502626190
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)
0.30971684 0.75705603 0.53858716
0.31842936 0.39216060 0.52537222
0.37759274 0.58993199 0.52284886
0.31820205 0.84291488 0.40492930
0.38460031 0.84397468 0.64823902
0.15933145 0.73834598 0.57901021
0.19199156 0.44501819 0.60553558
0.35329807 0.27012089 0.62232460
0.50865089 0.63462442 0.48569785
0.25224790 0.32403039 0.39750074
0.46654650 0.40830581 0.41459899
0.58379607 0.32626793 0.50262619
position of ions in cartesian coordinates (Angst):
3.09716840 7.57056030 5.38587160
3.18429360 3.92160600 5.25372220
3.77592740 5.89931990 5.22848860
3.18202050 8.42914880 4.04929300
3.84600310 8.43974680 6.48239020
1.59331450 7.38345980 5.79010210
1.91991560 4.45018190 6.05535580
3.53298070 2.70120890 6.22324600
5.08650890 6.34624420 4.85697850
2.52247900 3.24030390 3.97500740
4.66546500 4.08305810 4.14598990
5.83796070 3.26267930 5.02626190
--------------------------------------------------------------------------------------------------------
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 2267
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) : 0.7929951E+03 (-0.2587332E+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 = 1844.02117826
-Hartree energ DENC = -7350.76082682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13987116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00020331
eigenvalues EBANDS = -448.21919569
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.99509888 eV
energy without entropy = 792.99489556 energy(sigma->0) = 792.99503110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6874468E+03 (-0.6680730E+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 = 1844.02117826
-Hartree energ DENC = -7350.76082682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13987116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00150894
eigenvalues EBANDS = -1135.66731045
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.54828975 eV
energy without entropy = 105.54678081 energy(sigma->0) = 105.54778677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1641398E+03 (-0.1637036E+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 = 1844.02117826
-Hartree energ DENC = -7350.76082682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13987116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01281536
eigenvalues EBANDS = -1299.81843511
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.59152850 eV
energy without entropy = -58.60434385 energy(sigma->0) = -58.59580028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4394646E+01 (-0.4365377E+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 = 1844.02117826
-Hartree energ DENC = -7350.76082682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13987116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.04815234
eigenvalues EBANDS = -1304.24841839
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.98617480 eV
energy without entropy = -63.03432714 energy(sigma->0) = -63.00222558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.1046151E+00 (-0.1044270E+00)
number of electron 75.9999770 magnetization
augmentation part 11.9539822 magnetization
Broyden mixing:
rms(total) = 0.18640E+01 rms(broyden)= 0.18595E+01
rms(prec ) = 0.21744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7350.76082682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13987116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.04674975
eigenvalues EBANDS = -1304.35163095
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.09078994 eV
energy without entropy = -63.13753969 energy(sigma->0) = -63.10637319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.3735752E+01 (-0.2849029E+01)
number of electron 75.9999793 magnetization
augmentation part 11.0681179 magnetization
Broyden mixing:
rms(total) = 0.13486E+01 rms(broyden)= 0.13452E+01
rms(prec ) = 0.15705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8491
0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7443.36981405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36090481
PAW double counting = 6428.84828802 -6443.29198354
entropy T*S EENTRO = 0.01410077
eigenvalues EBANDS = -1211.67021565
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.35503759 eV
energy without entropy = -59.36913835 energy(sigma->0) = -59.35973784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1297536E+01 (-0.3860794E+01)
number of electron 75.9999762 magnetization
augmentation part 11.4446060 magnetization
Broyden mixing:
rms(total) = 0.14439E+01 rms(broyden)= 0.14355E+01
rms(prec ) = 0.20627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
1.3477 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7443.96208433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49459328
PAW double counting = 7184.01204724 -7197.34711051
entropy T*S EENTRO = 0.01165193
eigenvalues EBANDS = -1213.61535276
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.65257310 eV
energy without entropy = -60.66422503 energy(sigma->0) = -60.65645708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1999384E+01 (-0.2093180E+01)
number of electron 75.9999788 magnetization
augmentation part 11.0267914 magnetization
Broyden mixing:
rms(total) = 0.72475E+00 rms(broyden)= 0.71246E+00
rms(prec ) = 0.92570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
1.5999 0.9451 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7457.76861871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41599097
PAW double counting = 7900.85697879 -7913.95410596
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -1198.96871285
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.65318945 eV
energy without entropy = -58.66478570 energy(sigma->0) = -58.65705487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.3236580E+00 (-0.1322960E+00)
number of electron 75.9999784 magnetization
augmentation part 11.0975201 magnetization
Broyden mixing:
rms(total) = 0.35730E+00 rms(broyden)= 0.35695E+00
rms(prec ) = 0.45754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
1.8569 1.0764 0.2507 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7457.36612625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46921057
PAW double counting = 8364.87190947 -8377.33587002
entropy T*S EENTRO = 0.04998344
eigenvalues EBANDS = -1199.77232070
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.32953144 eV
energy without entropy = -58.37951488 energy(sigma->0) = -58.34619259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.4430382E-01 (-0.1677505E+00)
number of electron 75.9999772 magnetization
augmentation part 11.2307890 magnetization
Broyden mixing:
rms(total) = 0.54659E+00 rms(broyden)= 0.54156E+00
rms(prec ) = 0.79368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
2.0589 0.9858 0.9858 0.2576 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7459.03982728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58583651
PAW double counting = 8601.68031249 -8613.85621089
entropy T*S EENTRO = 0.04023246
eigenvalues EBANDS = -1198.53786060
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.37383526 eV
energy without entropy = -58.41406773 energy(sigma->0) = -58.38724608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1980129E-01 (-0.3933451E+00)
number of electron 75.9999787 magnetization
augmentation part 11.0660136 magnetization
Broyden mixing:
rms(total) = 0.44065E+00 rms(broyden)= 0.43420E+00
rms(prec ) = 0.61324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9844
2.1767 1.4689 0.9614 0.7270 0.2862 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7460.19040239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68509578
PAW double counting = 8673.32009535 -8685.39482452
entropy T*S EENTRO = 0.01468633
eigenvalues EBANDS = -1197.58196915
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.39363655 eV
energy without entropy = -58.40832288 energy(sigma->0) = -58.39853200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.5556217E-01 (-0.1548456E-01)
number of electron 75.9999784 magnetization
augmentation part 11.0857949 magnetization
Broyden mixing:
rms(total) = 0.29715E+00 rms(broyden)= 0.29708E+00
rms(prec ) = 0.42019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
2.4886 1.7452 1.0721 0.6481 0.6481 0.2657 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7460.91863518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71805647
PAW double counting = 8675.78278811 -8687.79504873
entropy T*S EENTRO = 0.03704646
eigenvalues EBANDS = -1196.91596356
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33807438 eV
energy without entropy = -58.37512084 energy(sigma->0) = -58.35042320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3676149E-01 (-0.1869950E-01)
number of electron 75.9999781 magnetization
augmentation part 11.1213043 magnetization
Broyden mixing:
rms(total) = 0.67106E-01 rms(broyden)= 0.64016E-01
rms(prec ) = 0.89734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0478
2.6260 1.8733 1.0320 0.7371 0.7371 0.7589 0.2662 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.29604290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74824591
PAW double counting = 8667.79418461 -8679.77423801
entropy T*S EENTRO = 0.04509316
eigenvalues EBANDS = -1196.57223771
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.30131289 eV
energy without entropy = -58.34640605 energy(sigma->0) = -58.31634394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.2134724E-01 (-0.1353401E-02)
number of electron 75.9999780 magnetization
augmentation part 11.1320688 magnetization
Broyden mixing:
rms(total) = 0.13403E-01 rms(broyden)= 0.99264E-02
rms(prec ) = 0.17073E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
2.8205 2.1439 1.0822 0.9967 0.9967 0.7401 0.7401 0.2662 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.13885312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72608152
PAW double counting = 8651.91752897 -8663.88330566
entropy T*S EENTRO = 0.04214938
eigenvalues EBANDS = -1196.73994327
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.32266013 eV
energy without entropy = -58.36480951 energy(sigma->0) = -58.33670992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.8863859E-02 (-0.1121536E-02)
number of electron 75.9999779 magnetization
augmentation part 11.1439815 magnetization
Broyden mixing:
rms(total) = 0.64554E-01 rms(broyden)= 0.64049E-01
rms(prec ) = 0.93293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
2.6117 2.2918 1.4024 0.7513 0.7513 1.0515 0.8868 0.8868 0.2662 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.05550961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71698050
PAW double counting = 8630.19148216 -8642.15642802
entropy T*S EENTRO = 0.03954988
eigenvalues EBANDS = -1196.82128096
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33152399 eV
energy without entropy = -58.37107387 energy(sigma->0) = -58.34470728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.9726197E-03 (-0.1676739E-02)
number of electron 75.9999780 magnetization
augmentation part 11.1297859 magnetization
Broyden mixing:
rms(total) = 0.20710E-01 rms(broyden)= 0.19765E-01
rms(prec ) = 0.28272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1053
2.7161 2.1622 1.7496 1.0182 1.0182 0.7476 0.7476 0.2662 0.3533 0.7687
0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.05921237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71689116
PAW double counting = 8630.69394351 -8642.66171396
entropy T*S EENTRO = 0.04248244
eigenvalues EBANDS = -1196.81662420
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33055137 eV
energy without entropy = -58.37303381 energy(sigma->0) = -58.34471219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) :-0.3932019E-02 (-0.1831506E-02)
number of electron 75.9999779 magnetization
augmentation part 11.1443724 magnetization
Broyden mixing:
rms(total) = 0.69181E-01 rms(broyden)= 0.68823E-01
rms(prec ) = 0.99848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
2.8528 2.5019 2.5019 1.1319 1.0139 1.0139 0.7542 0.7542 0.2662 0.3532
0.8203 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.04985731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71448283
PAW double counting = 8634.55640246 -8646.52570736
entropy T*S EENTRO = 0.03971689
eigenvalues EBANDS = -1196.82320295
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33448339 eV
energy without entropy = -58.37420028 energy(sigma->0) = -58.34772235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.1885576E-02 (-0.8723326E-03)
number of electron 75.9999780 magnetization
augmentation part 11.1338535 magnetization
Broyden mixing:
rms(total) = 0.10707E-01 rms(broyden)= 0.98352E-02
rms(prec ) = 0.14507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
3.9478 2.5664 2.0629 1.4035 1.1030 1.1030 0.7478 0.7478 0.2662 0.9326
0.3532 0.7745 0.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.04597343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71387426
PAW double counting = 8637.52629666 -8649.49581461
entropy T*S EENTRO = 0.04163210
eigenvalues EBANDS = -1196.82629485
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33259781 eV
energy without entropy = -58.37422992 energy(sigma->0) = -58.34647518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.2095814E-02 (-0.1459567E-04)
number of electron 75.9999780 magnetization
augmentation part 11.1349330 magnetization
Broyden mixing:
rms(total) = 0.14308E-01 rms(broyden)= 0.14302E-01
rms(prec ) = 0.20920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
4.5091 2.6236 1.9827 1.9827 0.2662 0.3532 0.7513 0.7513 1.0647 1.0647
1.0096 0.8299 0.8299 0.5626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.01374424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70996690
PAW double counting = 8636.80537885 -8648.77341741
entropy T*S EENTRO = 0.04136013
eigenvalues EBANDS = -1196.85791990
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33469363 eV
energy without entropy = -58.37605376 energy(sigma->0) = -58.34848034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.3203646E-03 (-0.2579111E-04)
number of electron 75.9999780 magnetization
augmentation part 11.1332863 magnetization
Broyden mixing:
rms(total) = 0.48184E-02 rms(broyden)= 0.47094E-02
rms(prec ) = 0.69007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
5.7191 2.7563 2.3069 1.9973 1.0955 1.0955 1.1729 0.2662 0.7490 0.7490
0.3532 1.0666 0.8398 0.8398 0.5803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.01791350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70924047
PAW double counting = 8637.14636494 -8649.11435937
entropy T*S EENTRO = 0.04166905
eigenvalues EBANDS = -1196.85369763
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33501399 eV
energy without entropy = -58.37668304 energy(sigma->0) = -58.34890367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2912198E-03 (-0.1220272E-04)
number of electron 75.9999780 magnetization
augmentation part 11.1320952 magnetization
Broyden mixing:
rms(total) = 0.20851E-02 rms(broyden)= 0.19123E-02
rms(prec ) = 0.27819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
6.6221 2.9911 2.4281 2.0586 1.4675 1.4675 0.2662 0.3532 0.7496 0.7496
1.0154 1.0154 1.0269 0.8590 0.8590 0.5813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.03544044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70977911
PAW double counting = 8638.01496652 -8649.98347730
entropy T*S EENTRO = 0.04194099
eigenvalues EBANDS = -1196.83675614
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33530521 eV
energy without entropy = -58.37724620 energy(sigma->0) = -58.34928554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1147767E-03 (-0.8944862E-06)
number of electron 75.9999780 magnetization
augmentation part 11.1319991 magnetization
Broyden mixing:
rms(total) = 0.22003E-02 rms(broyden)= 0.21916E-02
rms(prec ) = 0.31764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
7.1961 2.9025 2.9025 2.0300 1.7029 1.7029 1.1122 1.1122 0.2662 0.3532
0.7497 0.7497 0.9443 0.9443 0.9646 0.8363 0.5810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.04398805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71009389
PAW double counting = 8637.76620975 -8649.73513375
entropy T*S EENTRO = 0.04197861
eigenvalues EBANDS = -1196.82826249
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33541999 eV
energy without entropy = -58.37739860 energy(sigma->0) = -58.34941286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.2784588E-04 (-0.1948840E-06)
number of electron 75.9999780 magnetization
augmentation part 11.1320463 magnetization
Broyden mixing:
rms(total) = 0.20340E-02 rms(broyden)= 0.20338E-02
rms(prec ) = 0.29504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
7.5548 3.6676 2.6808 2.2608 1.9156 1.3785 1.3785 0.2662 0.3532 0.7497
0.7497 1.0717 1.0717 0.9681 0.9681 0.8626 0.8626 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.04151669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70987094
PAW double counting = 8637.53966430 -8649.50837125
entropy T*S EENTRO = 0.04196225
eigenvalues EBANDS = -1196.83073943
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33544783 eV
energy without entropy = -58.37741009 energy(sigma->0) = -58.34943525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.1501624E-04 (-0.1452073E-05)
number of electron 75.9999780 magnetization
augmentation part 11.1324522 magnetization
Broyden mixing:
rms(total) = 0.38073E-03 rms(broyden)= 0.31190E-03
rms(prec ) = 0.44471E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
7.7849 3.8805 2.6155 2.5077 1.8577 1.5526 1.5526 0.2662 0.3532 1.1124
1.1124 0.7497 0.7497 1.0364 1.0364 0.9021 0.9021 0.8149 0.5813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.04127495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70976910
PAW double counting = 8637.39570615 -8649.36444124
entropy T*S EENTRO = 0.04187313
eigenvalues EBANDS = -1196.83077710
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33546285 eV
energy without entropy = -58.37733598 energy(sigma->0) = -58.34942056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.9994674E-05 (-0.7763083E-07)
number of electron 75.9999780 magnetization
augmentation part 11.1324522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1844.02117826
-Hartree energ DENC = -7461.04150624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70974457
PAW double counting = 8637.41236602 -8649.38104848
entropy T*S EENTRO = 0.04186154
eigenvalues EBANDS = -1196.83057230
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.33547284 eV
energy without entropy = -58.37733438 energy(sigma->0) = -58.34942669
--------------------------------------------------------------------------------------------------------
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 -96.2998 2 -96.2272 3 -76.6570 4 -86.0288 5 -86.0876
6 -86.1301 7 -85.4087 8 -85.3083 9 -87.4422 10 -85.1895
11 -87.2664 12 -85.4214
E-fermi : -7.2309 XC(G=0): -2.1846 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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43 0.7813 0.00000
44 1.0365 0.00000
45 1.1745 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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2 -31.0789 2.00000
3 -30.7532 2.00000
4 -30.1070 2.00000
5 -30.0521 2.00000
6 -29.9647 2.00000
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9 -27.4648 2.00000
10 -20.9026 2.00000
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14 -13.2207 2.00000
15 -13.0633 2.00000
16 -12.5566 2.00000
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19 -11.9250 2.00000
20 -11.6556 2.00000
21 -11.3511 2.00000
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24 -10.9536 2.00000
25 -10.8418 2.00000
26 -10.4378 2.00000
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31 -9.8743 2.00000
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38 -7.4318 2.05120
39 -7.0307 -0.05044
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45 1.2106 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -31.0790 2.00000
3 -30.7528 2.00000
4 -30.1073 2.00000
5 -30.0523 2.00000
6 -29.9647 2.00000
7 -29.2159 2.00000
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9 -27.4649 2.00000
10 -20.9027 2.00000
11 -14.9767 2.00000
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14 -13.2211 2.00000
15 -13.0630 2.00000
16 -12.5554 2.00000
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21 -11.3519 2.00000
22 -11.2514 2.00000
23 -10.9754 2.00000
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25 -10.8422 2.00000
26 -10.4359 2.00000
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38 -7.4326 2.05197
39 -7.0302 -0.05097
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43 0.5894 0.00000
44 1.0284 0.00000
45 1.3061 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.8564 2.00000
2 -31.0788 2.00000
3 -30.7529 2.00000
4 -30.1073 2.00000
5 -30.0521 2.00000
6 -29.9645 2.00000
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44 1.0404 0.00000
45 1.1349 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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2 -31.0790 2.00000
3 -30.7532 2.00000
4 -30.1072 2.00000
5 -30.0522 2.00000
6 -29.9644 2.00000
7 -29.2160 2.00000
8 -29.1944 2.00000
9 -27.4645 2.00000
10 -20.9026 2.00000
11 -14.9782 2.00000
12 -14.4419 2.00000
13 -13.4247 2.00000
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15 -13.0630 2.00000
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22 -11.2526 2.00000
23 -10.9763 2.00000
24 -10.9538 2.00000
25 -10.8415 2.00000
26 -10.4375 2.00000
27 -10.3556 2.00000
28 -10.2921 2.00000
29 -10.2539 2.00000
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31 -9.8741 2.00000
32 -9.5050 2.00000
33 -9.3012 2.00000
34 -9.0805 2.00000
35 -8.9055 2.00000
36 -8.5043 2.00000
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38 -7.4318 2.05117
39 -7.0307 -0.05050
40 -2.5008 -0.00000
41 -1.4710 0.00000
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44 0.9522 0.00000
45 1.0953 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -31.0790 2.00000
3 -30.7531 2.00000
4 -30.1069 2.00000
5 -30.0522 2.00000
6 -29.9647 2.00000
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10 -20.9027 2.00000
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14 -13.2209 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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44 1.0349 0.00000
45 1.1603 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.911 27.789 -0.003 -0.001 0.006 -0.005 -0.001 0.011
27.789 38.790 -0.004 -0.001 0.008 -0.007 -0.002 0.015
-0.003 -0.004 4.384 -0.000 0.001 8.182 -0.000 0.001
-0.001 -0.001 -0.000 4.387 -0.000 -0.000 8.187 -0.001
0.006 0.008 0.001 -0.000 4.389 0.001 -0.001 8.190
-0.005 -0.007 8.182 -0.000 0.001 15.278 -0.001 0.003
-0.001 -0.002 -0.000 8.187 -0.001 -0.001 15.288 -0.001
0.011 0.015 0.001 -0.001 8.190 0.003 -0.001 15.294
total augmentation occupancy for first ion, spin component: 1
12.577 -6.783 1.426 0.314 -1.007 -0.616 -0.131 0.429
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1.426 -0.954 5.361 -0.180 0.727 -1.723 0.077 -0.310
0.314 -0.199 -0.180 5.969 -0.005 0.077 -2.028 0.003
-1.007 0.633 0.727 -0.005 6.092 -0.309 0.003 -2.079
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0.429 -0.263 -0.310 0.003 -2.079 0.129 -0.001 0.744
------------------------ 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 542.50699 2694.34521 -1392.83584 -164.03230 4.46959 -369.73129
Hartree 2305.37109 4470.06683 685.60883 -147.76555 29.99650 -275.16455
E(xc) -406.76365 -407.28828 -407.80581 0.14330 -0.05751 -0.37743
Local -3907.50075 -8275.30596 -390.57814 311.33405 -47.92255 645.17610
n-local -303.65963 -308.63624 -306.71225 -2.10942 -2.37853 1.96616
augment 146.95098 153.87245 151.37359 0.96487 2.73667 -1.35875
Kinetic 1595.27790 1636.50728 1629.47998 -1.77599 14.34922 0.78885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7384302 -16.3600840 -11.3909998 -3.2410385 1.1934000 1.2990832
in kB -12.3983374 -26.2117557 -18.2504016 -5.1927184 1.9120385 2.0813617
external PRESSURE = -18.9534982 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
-----------------------------------------------------------------------------------------------
0.165E+02 -.260E+02 -.736E+01 -.193E+02 0.278E+02 0.797E+01 0.274E+01 -.140E+01 -.794E+00 0.245E-02 -.500E-02 -.361E-03
0.511E+01 -.117E+02 -.239E+02 -.150E+02 0.376E+01 0.255E+02 0.104E+02 0.797E+01 -.233E+01 -.308E-02 0.574E-02 0.207E-02
0.766E+02 -.787E+00 -.572E+02 -.912E+02 -.120E+02 0.647E+02 0.146E+02 0.129E+02 -.742E+01 -.519E-03 0.604E-02 0.139E-02
0.305E+02 -.214E+03 0.334E+03 -.281E+02 0.242E+03 -.376E+03 -.229E+01 -.285E+02 0.415E+02 0.137E-02 -.570E-02 0.244E-02
-.144E+03 -.210E+03 -.306E+03 0.168E+03 0.239E+03 0.341E+03 -.232E+02 -.291E+02 -.344E+02 -.228E-03 -.630E-02 -.242E-02
0.389E+03 -.771E+02 -.110E+03 -.439E+03 0.711E+02 0.124E+03 0.495E+02 0.593E+01 -.134E+02 0.558E-02 -.323E-02 -.110E-02
0.364E+03 -.492E+01 -.236E+03 -.404E+03 0.184E+02 0.261E+03 0.389E+02 -.126E+02 -.246E+02 0.319E-02 0.573E-02 -.779E-03
-.265E+02 0.287E+03 -.312E+03 0.356E+02 -.325E+03 0.341E+03 -.825E+01 0.384E+02 -.293E+02 -.503E-02 0.125E-02 0.339E-02
-.437E+03 -.170E+03 0.886E+02 0.479E+03 0.179E+03 -.100E+03 -.424E+02 -.100E+02 0.122E+02 -.142E-01 0.242E-02 0.519E-02
0.264E+03 0.194E+03 0.347E+03 -.284E+03 -.216E+03 -.385E+03 0.197E+02 0.222E+02 0.381E+02 -.409E-02 0.238E-02 0.562E-03
-.153E+03 0.212E+02 0.365E+03 0.166E+03 -.142E+02 -.387E+03 -.135E+02 -.722E+01 0.232E+02 -.148E-01 0.170E-01 -.585E-02
-.420E+03 0.206E+03 -.778E+02 0.431E+03 -.214E+03 0.838E+02 -.105E+02 0.697E+01 -.592E+01 0.479E-02 -.138E-02 0.540E-02
-----------------------------------------------------------------------------------------------
-.357E+02 -.554E+01 0.323E+01 0.000E+00 0.000E+00 0.000E+00 0.357E+02 0.554E+01 -.325E+01 -.246E-01 0.189E-01 0.993E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.09717 7.57056 5.38587 -0.110634 0.335018 -0.187671
3.18429 3.92161 5.25372 0.453728 0.032080 -0.704576
3.77593 5.89932 5.22849 0.015429 0.156537 0.095494
3.18202 8.42915 4.04929 0.098762 -0.559350 0.080802
3.84600 8.43975 6.48239 0.075224 -0.521697 -0.013457
1.59331 7.38346 5.79010 -0.414879 -0.102496 0.127855
1.91992 4.45018 6.05536 -0.506392 0.878492 0.198653
3.53298 2.70121 6.22325 0.856214 0.526867 -0.090147
5.08651 6.34624 4.85698 -0.247637 -0.471244 0.282735
2.52248 3.24030 3.97501 -0.505093 0.236855 -0.342921
4.66546 4.08306 4.14599 -0.550056 -0.156759 0.432488
5.83796 3.26268 5.02626 0.835335 -0.354303 0.120744
-----------------------------------------------------------------------------------
total drift: -0.003004 0.015539 -0.013567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.3354728448 eV
energy without entropy= -58.3773343803 energy(sigma->0) = -58.34942669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.935 0.492 2.052
2 0.594 0.867 0.476 1.937
3 1.032 1.900 0.020 2.952
4 1.476 3.742 0.006 5.224
5 1.476 3.742 0.006 5.224
6 1.476 3.752 0.006 5.234
7 1.475 3.755 0.006 5.236
8 1.476 3.744 0.006 5.226
9 1.497 3.624 0.011 5.132
10 1.475 3.753 0.006 5.234
11 1.505 3.599 0.006 5.109
12 1.508 3.537 0.003 5.048
--------------------------------------------------
tot 15.61 36.95 1.04 53.61
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): 196.941
User time (sec): 196.065
System time (sec): 0.876
Elapsed time (sec): 197.116
Maximum memory used (kb): 913592.
Average memory used (kb): N/A
Minor page faults: 185331
Major page faults: 0
Voluntary context switches: 3098