./iterations/neb0_image04_iter44_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 01:23:32
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 0.301 0.759 0.539- 6 1.57 4 1.59 5 1.59 3 1.82
2 0.317 0.390 0.515- 8 1.59 10 1.62 7 1.64 11 1.74 3 2.15
3 0.379 0.595 0.527- 9 1.38 1 1.82 2 2.15
4 0.319 0.833 0.399- 1 1.59
5 0.386 0.833 0.651- 1 1.59
6 0.151 0.739 0.580- 1 1.57
7 0.196 0.464 0.599- 2 1.64
8 0.371 0.284 0.620- 2 1.59
9 0.510 0.628 0.497- 3 1.38
10 0.230 0.328 0.393- 2 1.62
11 0.461 0.405 0.420- 2 1.74
12 0.602 0.316 0.506-
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)
0.301259990 0.759411770 0.539101630
0.316576500 0.390151960 0.515337500
0.379088810 0.595006360 0.527086220
0.319419170 0.832578740 0.399474100
0.386492970 0.833144270 0.650835310
0.150682830 0.738687760 0.580011630
0.196215120 0.463890990 0.599351590
0.371410750 0.283721350 0.620181850
0.510157400 0.627542750 0.496615340
0.230471950 0.328048060 0.393418250
0.460962840 0.404748390 0.419766830
0.601665400 0.315819400 0.506090500
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)
0.30125999 0.75941177 0.53910163
0.31657650 0.39015196 0.51533750
0.37908881 0.59500636 0.52708622
0.31941917 0.83257874 0.39947410
0.38649297 0.83314427 0.65083531
0.15068283 0.73868776 0.58001163
0.19621512 0.46389099 0.59935159
0.37141075 0.28372135 0.62018185
0.51015740 0.62754275 0.49661534
0.23047195 0.32804806 0.39341825
0.46096284 0.40474839 0.41976683
0.60166540 0.31581940 0.50609050
position of ions in cartesian coordinates (Angst):
3.01259990 7.59411770 5.39101630
3.16576500 3.90151960 5.15337500
3.79088810 5.95006360 5.27086220
3.19419170 8.32578740 3.99474100
3.86492970 8.33144270 6.50835310
1.50682830 7.38687760 5.80011630
1.96215120 4.63890990 5.99351590
3.71410750 2.83721350 6.20181850
5.10157400 6.27542750 4.96615340
2.30471950 3.28048060 3.93418250
4.60962840 4.04748390 4.19766830
6.01665400 3.15819400 5.06090500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2270
Maximum index for augmentation-charges 4062 (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) : 0.7896130E+03 (-0.2588600E+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 = 1770.90133763
-Hartree energ DENC = -7279.26838452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91522754
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00325517
eigenvalues EBANDS = -449.75232038
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.61298409 eV
energy without entropy = 789.60972892 energy(sigma->0) = 789.61189904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6870966E+03 (-0.6686404E+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 = 1770.90133763
-Hartree energ DENC = -7279.26838452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91522754
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00614592
eigenvalues EBANDS = -1136.85184877
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.51634645 eV
energy without entropy = 102.51020053 energy(sigma->0) = 102.51429781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1624565E+03 (-0.1616354E+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 = 1770.90133763
-Hartree energ DENC = -7279.26838452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91522754
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00501485
eigenvalues EBANDS = -1299.30719726
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.94013310 eV
energy without entropy = -59.94514795 energy(sigma->0) = -59.94180472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4830940E+01 (-0.4812986E+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 = 1770.90133763
-Hartree energ DENC = -7279.26838452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91522754
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01181515
eigenvalues EBANDS = -1304.14493800
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.77107356 eV
energy without entropy = -64.78288870 energy(sigma->0) = -64.77501194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 889
total energy-change (2. order) :-0.8037057E-01 (-0.8017035E-01)
number of electron 76.0000258 magnetization
augmentation part 12.0988901 magnetization
Broyden mixing:
rms(total) = 0.20326E+01 rms(broyden)= 0.20284E+01
rms(prec ) = 0.25920E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7279.26838452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91522754
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01171613
eigenvalues EBANDS = -1304.22520955
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.85144412 eV
energy without entropy = -64.86316025 energy(sigma->0) = -64.85534950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.7303695E+00 (-0.1351926E+02)
number of electron 76.0000210 magnetization
augmentation part 10.9333397 magnetization
Broyden mixing:
rms(total) = 0.20432E+01 rms(broyden)= 0.20348E+01
rms(prec ) = 0.25945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4990
0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7382.03708670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89222191
PAW double counting = 6432.14888256 -6447.13331098
entropy T*S EENTRO = 0.02337817
eigenvalues EBANDS = -1206.10974002
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.58181365 eV
energy without entropy = -65.60519182 energy(sigma->0) = -65.58960637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.6383380E+01 (-0.1402706E+01)
number of electron 76.0000207 magnetization
augmentation part 11.0514122 magnetization
Broyden mixing:
rms(total) = 0.11236E+01 rms(broyden)= 0.11227E+01
rms(prec ) = 0.13871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
0.7797 0.7797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7376.41417251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52883337
PAW double counting = 6883.63943668 -6897.46488000
entropy T*S EENTRO = 0.01217519
eigenvalues EBANDS = -1206.13366746
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.19843332 eV
energy without entropy = -59.21060851 energy(sigma->0) = -59.20249172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1482544E+01 (-0.3694147E+01)
number of electron 76.0000242 magnetization
augmentation part 11.3897414 magnetization
Broyden mixing:
rms(total) = 0.12193E+01 rms(broyden)= 0.12089E+01
rms(prec ) = 0.17524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
1.5257 0.4822 0.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7375.19688428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52700021
PAW double counting = 7381.18655597 -7394.28406954
entropy T*S EENTRO = 0.01241593
eigenvalues EBANDS = -1209.55983753
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.68097781 eV
energy without entropy = -60.69339374 energy(sigma->0) = -60.68511645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1848864E+01 (-0.7999409E+00)
number of electron 76.0000215 magnetization
augmentation part 11.0591871 magnetization
Broyden mixing:
rms(total) = 0.71448E+00 rms(broyden)= 0.70295E+00
rms(prec ) = 0.90645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
1.7776 0.8996 0.4150 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7385.00071581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21373604
PAW double counting = 8061.60614367 -8074.36524040
entropy T*S EENTRO = 0.07333051
eigenvalues EBANDS = -1198.99320887
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.83211343 eV
energy without entropy = -58.90544395 energy(sigma->0) = -58.85655694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1230096E+01 (-0.2132248E+01)
number of electron 76.0000240 magnetization
augmentation part 11.3200859 magnetization
Broyden mixing:
rms(total) = 0.11172E+01 rms(broyden)= 0.11093E+01
rms(prec ) = 0.16100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
2.0941 1.0220 0.5524 0.4598 0.4598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7385.06217080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18606554
PAW double counting = 8380.93358292 -8393.26803558
entropy T*S EENTRO = 0.01249765
eigenvalues EBANDS = -1200.49799094
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.06220980 eV
energy without entropy = -60.07470744 energy(sigma->0) = -60.06637568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1349095E+01 (-0.2310324E+00)
number of electron 76.0000228 magnetization
augmentation part 11.1896464 magnetization
Broyden mixing:
rms(total) = 0.40005E+00 rms(broyden)= 0.39796E+00
rms(prec ) = 0.57375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
2.1730 1.0068 0.5828 0.5828 0.4343 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7388.47243448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47819696
PAW double counting = 8600.25364921 -8612.33613025
entropy T*S EENTRO = 0.03790308
eigenvalues EBANDS = -1196.30814077
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.71311484 eV
energy without entropy = -58.75101791 energy(sigma->0) = -58.72574920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.9461797E-01 (-0.1967466E+00)
number of electron 76.0000211 magnetization
augmentation part 11.0586401 magnetization
Broyden mixing:
rms(total) = 0.50844E+00 rms(broyden)= 0.49966E+00
rms(prec ) = 0.70025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
2.1983 1.0263 1.0263 0.5632 0.5632 0.3456 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.17856207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49812976
PAW double counting = 8633.55545143 -8645.59665015
entropy T*S EENTRO = 0.07333151
eigenvalues EBANDS = -1195.79327472
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.80773281 eV
energy without entropy = -58.88106432 energy(sigma->0) = -58.83217664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.5109726E-01 (-0.8478718E-01)
number of electron 76.0000223 magnetization
augmentation part 11.1528060 magnetization
Broyden mixing:
rms(total) = 0.15931E+00 rms(broyden)= 0.15381E+00
rms(prec ) = 0.24321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8863
2.3022 1.4315 1.1271 0.5692 0.5692 0.3905 0.3504 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.49946777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50659665
PAW double counting = 8619.36538022 -8631.39180849
entropy T*S EENTRO = 0.05994664
eigenvalues EBANDS = -1195.43112421
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.75663554 eV
energy without entropy = -58.81658219 energy(sigma->0) = -58.77661776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2912117E-01 (-0.2431661E-01)
number of electron 76.0000219 magnetization
augmentation part 11.0968568 magnetization
Broyden mixing:
rms(total) = 0.23144E+00 rms(broyden)= 0.23035E+00
rms(prec ) = 0.33376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
1.9557 1.9557 1.0185 0.5851 0.5851 0.4315 0.3666 0.3666 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.71712732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51744884
PAW double counting = 8615.64771881 -8627.64669745
entropy T*S EENTRO = 0.04253580
eigenvalues EBANDS = -1195.26347682
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78575672 eV
energy without entropy = -58.82829252 energy(sigma->0) = -58.79993532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1006
total energy-change (2. order) :-0.4801946E-01 (-0.1021372E+00)
number of electron 76.0000230 magnetization
augmentation part 11.2115604 magnetization
Broyden mixing:
rms(total) = 0.52170E+00 rms(broyden)= 0.51807E+00
rms(prec ) = 0.77062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
2.3115 2.3115 0.8514 0.8514 0.5987 0.5987 0.4740 0.3755 0.3755 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.34789929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48082917
PAW double counting = 8573.84038815 -8585.83402313
entropy T*S EENTRO = 0.06216536
eigenvalues EBANDS = -1195.66907785
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.83377617 eV
energy without entropy = -58.89594153 energy(sigma->0) = -58.85449796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.8511977E-01 (-0.1071891E+00)
number of electron 76.0000218 magnetization
augmentation part 11.0980714 magnetization
Broyden mixing:
rms(total) = 0.23841E+00 rms(broyden)= 0.23127E+00
rms(prec ) = 0.33544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
2.3865 2.3865 1.0216 0.8734 0.8734 0.5765 0.5765 0.4483 0.3699 0.3699
0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.29872853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50668794
PAW double counting = 8556.34173816 -8568.28684497
entropy T*S EENTRO = 0.05140569
eigenvalues EBANDS = -1195.69675612
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.74865640 eV
energy without entropy = -58.80006210 energy(sigma->0) = -58.76579164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.3765484E-01 (-0.3207117E-01)
number of electron 76.0000223 magnetization
augmentation part 11.1623399 magnetization
Broyden mixing:
rms(total) = 0.19906E+00 rms(broyden)= 0.19747E+00
rms(prec ) = 0.30204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9021
2.6134 2.1376 1.1246 0.9796 0.9796 0.5687 0.5687 0.4678 0.4678 0.3720
0.3720 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.37548195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48263230
PAW double counting = 8551.11925205 -8563.05869225
entropy T*S EENTRO = 0.05853850
eigenvalues EBANDS = -1195.64640132
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78631125 eV
energy without entropy = -58.84484975 energy(sigma->0) = -58.80582408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5595430E-02 (-0.1143829E-02)
number of electron 76.0000222 magnetization
augmentation part 11.1500348 magnetization
Broyden mixing:
rms(total) = 0.12947E+00 rms(broyden)= 0.12944E+00
rms(prec ) = 0.19924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9454
2.7521 2.1509 1.1921 1.1921 1.0783 0.6831 0.6831 0.5833 0.5833 0.4800
0.3693 0.3693 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.47750628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49376180
PAW double counting = 8555.61605687 -8567.55418920
entropy T*S EENTRO = 0.05750159
eigenvalues EBANDS = -1195.55018202
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78071582 eV
energy without entropy = -58.83821741 energy(sigma->0) = -58.79988301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1067
total energy-change (2. order) :-0.8419545E-02 (-0.2552857E-02)
number of electron 76.0000224 magnetization
augmentation part 11.1661456 magnetization
Broyden mixing:
rms(total) = 0.23419E+00 rms(broyden)= 0.23392E+00
rms(prec ) = 0.34775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0045
3.0211 2.2298 1.4048 1.4048 1.0328 1.0328 0.5817 0.5817 0.6796 0.6796
0.5016 0.3695 0.3695 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.33994042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49032029
PAW double counting = 8552.88243385 -8564.82554589
entropy T*S EENTRO = 0.05371562
eigenvalues EBANDS = -1195.68396022
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78913536 eV
energy without entropy = -58.84285098 energy(sigma->0) = -58.80704057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 971
total energy-change (2. order) : 0.1725487E-01 (-0.5007960E-02)
number of electron 76.0000222 magnetization
augmentation part 11.1397073 magnetization
Broyden mixing:
rms(total) = 0.71381E-01 rms(broyden)= 0.70338E-01
rms(prec ) = 0.94621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
3.0561 2.0903 2.0903 1.0238 1.0238 1.0419 0.7066 0.7066 0.5855 0.5855
0.3695 0.3695 0.4816 0.4816 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.12337096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48819575
PAW double counting = 8552.38949506 -8564.33144579
entropy T*S EENTRO = 0.04384219
eigenvalues EBANDS = -1195.87243817
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.77188049 eV
energy without entropy = -58.81572268 energy(sigma->0) = -58.78649456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1012864E-01 (-0.7237388E-04)
number of electron 76.0000222 magnetization
augmentation part 11.1374173 magnetization
Broyden mixing:
rms(total) = 0.54640E-01 rms(broyden)= 0.54501E-01
rms(prec ) = 0.71971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
3.0464 2.1949 2.1949 1.1454 1.1454 0.9740 0.8300 0.8300 0.5827 0.5827
0.3696 0.3696 0.5264 0.5264 0.4835 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.12533757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48206256
PAW double counting = 8552.64606164 -8564.58941896
entropy T*S EENTRO = 0.04393801
eigenvalues EBANDS = -1195.87315623
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78200913 eV
energy without entropy = -58.82594714 energy(sigma->0) = -58.79665513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.2909675E-02 (-0.1008438E-02)
number of electron 76.0000221 magnetization
augmentation part 11.1260056 magnetization
Broyden mixing:
rms(total) = 0.34271E-01 rms(broyden)= 0.33367E-01
rms(prec ) = 0.51026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
3.5365 2.6342 1.9817 1.3954 1.3954 1.1156 0.9822 0.9822 0.5826 0.5826
0.6954 0.6954 0.3696 0.3696 0.4877 0.4877 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.12287628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48066678
PAW double counting = 8553.18881807 -8565.13351247
entropy T*S EENTRO = 0.04383962
eigenvalues EBANDS = -1195.87569595
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78491880 eV
energy without entropy = -58.82875843 energy(sigma->0) = -58.79953201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.4696245E-02 (-0.7093212E-03)
number of electron 76.0000220 magnetization
augmentation part 11.1169105 magnetization
Broyden mixing:
rms(total) = 0.90516E-01 rms(broyden)= 0.90229E-01
rms(prec ) = 0.13732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
3.6975 2.7435 2.2999 1.5712 1.1837 1.1837 0.9496 0.9496 0.8036 0.8036
0.5823 0.5823 0.3696 0.3696 0.6152 0.4951 0.4951 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.07302412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47615913
PAW double counting = 8553.86298723 -8565.80853630
entropy T*S EENTRO = 0.04461331
eigenvalues EBANDS = -1195.92565571
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78961505 eV
energy without entropy = -58.83422836 energy(sigma->0) = -58.80448615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1810239E-02 (-0.2681492E-04)
number of electron 76.0000220 magnetization
augmentation part 11.1160292 magnetization
Broyden mixing:
rms(total) = 0.95254E-01 rms(broyden)= 0.95221E-01
rms(prec ) = 0.14274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
4.9821 3.1214 2.3740 1.7752 1.4237 1.4237 0.8667 0.8667 0.8533 0.8533
0.5825 0.5825 0.7037 0.7037 0.3696 0.3696 0.4873 0.4873 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.11133198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47826990
PAW double counting = 8555.83790685 -8567.78528261
entropy T*S EENTRO = 0.04644453
eigenvalues EBANDS = -1195.88765292
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78780481 eV
energy without entropy = -58.83424934 energy(sigma->0) = -58.80328632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 806
total energy-change (2. order) : 0.2666324E-02 (-0.9863444E-03)
number of electron 76.0000220 magnetization
augmentation part 11.1278875 magnetization
Broyden mixing:
rms(total) = 0.21316E-01 rms(broyden)= 0.20528E-01
rms(prec ) = 0.26744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
5.3474 2.8568 2.3257 1.5452 1.5452 1.4069 0.9342 0.9342 0.9336 0.7651
0.7651 0.5827 0.5827 0.6343 0.6343 0.3696 0.3696 0.4861 0.4861 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.12934983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47747843
PAW double counting = 8557.08630451 -8569.03537879
entropy T*S EENTRO = 0.05018881
eigenvalues EBANDS = -1195.86822303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78513849 eV
energy without entropy = -58.83532729 energy(sigma->0) = -58.80186809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.2841681E-02 (-0.4578531E-04)
number of electron 76.0000221 magnetization
augmentation part 11.1299133 magnetization
Broyden mixing:
rms(total) = 0.67067E-02 rms(broyden)= 0.61982E-02
rms(prec ) = 0.73684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
5.9286 2.7450 2.0206 2.0206 1.6297 1.6297 1.0669 0.9685 0.9685 0.8643
0.8643 0.5824 0.5824 0.7459 0.6776 0.6776 0.3696 0.3696 0.4861 0.4861
0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.11736956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47614946
PAW double counting = 8556.76918067 -8568.71801558
entropy T*S EENTRO = 0.04922321
eigenvalues EBANDS = -1195.88098978
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78798017 eV
energy without entropy = -58.83720337 energy(sigma->0) = -58.80438790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) :-0.8171829E-03 (-0.2806619E-04)
number of electron 76.0000221 magnetization
augmentation part 11.1317143 magnetization
Broyden mixing:
rms(total) = 0.80805E-02 rms(broyden)= 0.79001E-02
rms(prec ) = 0.12119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
6.4355 2.4579 2.4579 1.7183 1.7183 1.7918 1.4325 0.9011 0.9011 0.9291
0.9291 0.9359 0.9359 0.5825 0.5825 0.3696 0.3696 0.6594 0.6594 0.1731
0.4860 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.10445817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47531391
PAW double counting = 8555.89769328 -8567.84632881
entropy T*S EENTRO = 0.04871948
eigenvalues EBANDS = -1195.89357845
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78879735 eV
energy without entropy = -58.83751683 energy(sigma->0) = -58.80503718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1898999E-03 (-0.2172081E-04)
number of electron 76.0000221 magnetization
augmentation part 11.1299379 magnetization
Broyden mixing:
rms(total) = 0.34379E-02 rms(broyden)= 0.33863E-02
rms(prec ) = 0.50787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
7.0636 3.4011 2.5239 2.1980 1.7106 1.7106 1.2309 1.2309 0.8887 0.8887
0.8837 0.8837 0.9091 0.9091 0.5825 0.5825 0.6608 0.6608 0.3696 0.3696
0.1731 0.4859 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.10256233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47561879
PAW double counting = 8555.90690010 -8567.85546156
entropy T*S EENTRO = 0.04823435
eigenvalues EBANDS = -1195.89555802
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78898725 eV
energy without entropy = -58.83722160 energy(sigma->0) = -58.80506537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.4647797E-04 (-0.3054733E-05)
number of electron 76.0000221 magnetization
augmentation part 11.1305517 magnetization
Broyden mixing:
rms(total) = 0.79344E-03 rms(broyden)= 0.76379E-03
rms(prec ) = 0.11731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
7.3086 3.5634 2.5711 2.4686 1.7002 1.7002 1.3857 1.3857 1.0552 0.9630
0.9630 0.8874 0.8874 0.8388 0.8388 0.5825 0.5825 0.6527 0.6527 0.3696
0.3696 0.1731 0.4858 0.4858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.10002609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47544794
PAW double counting = 8556.03302868 -8567.98167970
entropy T*S EENTRO = 0.04839688
eigenvalues EBANDS = -1195.89804285
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78903373 eV
energy without entropy = -58.83743061 energy(sigma->0) = -58.80516602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 579
total energy-change (2. order) :-0.2394684E-04 (-0.2294457E-05)
number of electron 76.0000221 magnetization
augmentation part 11.1310796 magnetization
Broyden mixing:
rms(total) = 0.39872E-02 rms(broyden)= 0.39699E-02
rms(prec ) = 0.59154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
7.5829 3.8646 2.5897 2.5897 1.7103 1.7103 1.6746 1.3689 1.3689 0.8965
0.8965 0.9412 0.9412 0.8750 0.8551 0.8551 0.5825 0.5825 0.6556 0.6556
0.3696 0.3696 0.1731 0.4859 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.09424189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47519563
PAW double counting = 8555.78152955 -8567.72992642
entropy T*S EENTRO = 0.04831588
eigenvalues EBANDS = -1195.90377183
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78905768 eV
energy without entropy = -58.83737355 energy(sigma->0) = -58.80516297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) : 0.1940296E-05 (-0.1958663E-05)
number of electron 76.0000221 magnetization
augmentation part 11.1310796 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1770.90133763
-Hartree energ DENC = -7389.09290765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47519419
PAW double counting = 8555.73096697 -8567.67918707
entropy T*S EENTRO = 0.04822100
eigenvalues EBANDS = -1195.90518460
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.78905573 eV
energy without entropy = -58.83727674 energy(sigma->0) = -58.80512940
--------------------------------------------------------------------------------------------------------
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 -96.6493 2 -96.1602 3 -76.9708 4 -86.5089 5 -86.4531
6 -86.5764 7 -85.2481 8 -85.3289 9 -87.9064 10 -85.3002
11 -86.4580 12 -84.1000
E-fermi : -7.2903 XC(G=0): -2.2012 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.5553 2.00000
2 -31.1198 2.00000
3 -30.5315 2.00000
4 -30.4209 2.00000
5 -30.3666 2.00000
6 -29.6505 2.00000
7 -29.2921 2.00000
8 -29.0462 2.00000
9 -26.5442 2.00000
10 -20.9581 2.00000
11 -15.1040 2.00000
12 -14.5365 2.00000
13 -13.6904 2.00000
14 -13.3060 2.00000
15 -12.9469 2.00000
16 -12.6950 2.00000
17 -12.5213 2.00000
18 -12.3751 2.00000
19 -11.9636 2.00000
20 -11.4939 2.00000
21 -11.4085 2.00000
22 -11.3426 2.00000
23 -11.3366 2.00000
24 -11.1900 2.00000
25 -10.7961 2.00000
26 -10.7729 2.00000
27 -10.4876 2.00000
28 -10.3502 2.00000
29 -10.2695 2.00000
30 -10.1493 2.00000
31 -9.8707 2.00000
32 -9.5513 2.00000
33 -9.2649 2.00000
34 -9.0769 2.00000
35 -8.5281 2.00000
36 -7.5016 2.06006
37 -7.4727 2.02683
38 -7.4255 1.90232
39 -7.1218 -0.00029
40 -1.8191 0.00000
41 -1.2063 0.00000
42 -0.0529 0.00000
43 0.7706 0.00000
44 0.9773 0.00000
45 1.2296 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.5565 2.00000
2 -31.1213 2.00000
3 -30.5327 2.00000
4 -30.4223 2.00000
5 -30.3680 2.00000
6 -29.6515 2.00000
7 -29.2935 2.00000
8 -29.0478 2.00000
9 -26.5457 2.00000
10 -20.9584 2.00000
11 -15.1049 2.00000
12 -14.5372 2.00000
13 -13.6911 2.00000
14 -13.3071 2.00000
15 -12.9482 2.00000
16 -12.6961 2.00000
17 -12.5227 2.00000
18 -12.3760 2.00000
19 -11.9648 2.00000
20 -11.4952 2.00000
21 -11.4096 2.00000
22 -11.3440 2.00000
23 -11.3379 2.00000
24 -11.1911 2.00000
25 -10.7973 2.00000
26 -10.7742 2.00000
27 -10.4890 2.00000
28 -10.3516 2.00000
29 -10.2708 2.00000
30 -10.1507 2.00000
31 -9.8724 2.00000
32 -9.5531 2.00000
33 -9.2662 2.00000
34 -9.0784 2.00000
35 -8.5296 2.00000
36 -7.5033 2.06126
37 -7.4746 2.02985
38 -7.4276 1.91011
39 -7.1235 0.00353
40 -1.8328 0.00000
41 -1.1773 0.00000
42 -0.0455 0.00000
43 0.7828 0.00000
44 1.0157 0.00000
45 1.0643 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.5566 2.00000
2 -31.1209 2.00000
3 -30.5329 2.00000
4 -30.4224 2.00000
5 -30.3678 2.00000
6 -29.6517 2.00000
7 -29.2936 2.00000
8 -29.0478 2.00000
9 -26.5456 2.00000
10 -20.9584 2.00000
11 -15.1051 2.00000
12 -14.5374 2.00000
13 -13.6909 2.00000
14 -13.3068 2.00000
15 -12.9473 2.00000
16 -12.6968 2.00000
17 -12.5235 2.00000
18 -12.3759 2.00000
19 -11.9651 2.00000
20 -11.4969 2.00000
21 -11.4035 2.00000
22 -11.3448 2.00000
23 -11.3381 2.00000
24 -11.1914 2.00000
25 -10.7981 2.00000
26 -10.7746 2.00000
27 -10.4897 2.00000
28 -10.3519 2.00000
29 -10.2701 2.00000
30 -10.1509 2.00000
31 -9.8736 2.00000
32 -9.5530 2.00000
33 -9.2658 2.00000
34 -9.0782 2.00000
35 -8.5302 2.00000
36 -7.5030 2.06106
37 -7.4745 2.02974
38 -7.4272 1.90889
39 -7.1240 0.00471
40 -1.8158 0.00000
41 -1.0739 0.00000
42 -0.3772 0.00000
43 0.8847 0.00000
44 1.1043 0.00000
45 1.2405 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.5566 2.00000
2 -31.1209 2.00000
3 -30.5329 2.00000
4 -30.4225 2.00000
5 -30.3681 2.00000
6 -29.6518 2.00000
7 -29.2934 2.00000
8 -29.0476 2.00000
9 -26.5456 2.00000
10 -20.9584 2.00000
11 -15.1048 2.00000
12 -14.5373 2.00000
13 -13.6911 2.00000
14 -13.3070 2.00000
15 -12.9484 2.00000
16 -12.6962 2.00000
17 -12.5227 2.00000
18 -12.3761 2.00000
19 -11.9652 2.00000
20 -11.4952 2.00000
21 -11.4095 2.00000
22 -11.3439 2.00000
23 -11.3375 2.00000
24 -11.1908 2.00000
25 -10.7974 2.00000
26 -10.7743 2.00000
27 -10.4888 2.00000
28 -10.3520 2.00000
29 -10.2708 2.00000
30 -10.1512 2.00000
31 -9.8722 2.00000
32 -9.5529 2.00000
33 -9.2664 2.00000
34 -9.0783 2.00000
35 -8.5293 2.00000
36 -7.5033 2.06125
37 -7.4745 2.02968
38 -7.4276 1.91013
39 -7.1231 0.00269
40 -1.8213 0.00000
41 -1.1790 0.00000
42 -0.0419 0.00000
43 0.5554 0.00000
44 1.0108 0.00000
45 1.3220 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.5565 2.00000
2 -31.1208 2.00000
3 -30.5330 2.00000
4 -30.4223 2.00000
5 -30.3679 2.00000
6 -29.6516 2.00000
7 -29.2933 2.00000
8 -29.0478 2.00000
9 -26.5455 2.00000
10 -20.9584 2.00000
11 -15.1049 2.00000
12 -14.5374 2.00000
13 -13.6910 2.00000
14 -13.3066 2.00000
15 -12.9474 2.00000
16 -12.6966 2.00000
17 -12.5235 2.00000
18 -12.3759 2.00000
19 -11.9649 2.00000
20 -11.4972 2.00000
21 -11.4036 2.00000
22 -11.3445 2.00000
23 -11.3380 2.00000
24 -11.1912 2.00000
25 -10.7982 2.00000
26 -10.7745 2.00000
27 -10.4893 2.00000
28 -10.3521 2.00000
29 -10.2702 2.00000
30 -10.1511 2.00000
31 -9.8734 2.00000
32 -9.5529 2.00000
33 -9.2652 2.00000
34 -9.0783 2.00000
35 -8.5303 2.00000
36 -7.5027 2.06086
37 -7.4744 2.02957
38 -7.4267 1.90687
39 -7.1245 0.00593
40 -1.8259 0.00000
41 -1.0481 0.00000
42 -0.3465 0.00000
43 0.9613 0.00000
44 1.1260 0.00000
45 1.1786 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.5565 2.00000
2 -31.1211 2.00000
3 -30.5330 2.00000
4 -30.4221 2.00000
5 -30.3679 2.00000
6 -29.6518 2.00000
7 -29.2931 2.00000
8 -29.0477 2.00000
9 -26.5455 2.00000
10 -20.9584 2.00000
11 -15.1051 2.00000
12 -14.5374 2.00000
13 -13.6908 2.00000
14 -13.3066 2.00000
15 -12.9478 2.00000
16 -12.6965 2.00000
17 -12.5233 2.00000
18 -12.3757 2.00000
19 -11.9650 2.00000
20 -11.4969 2.00000
21 -11.4037 2.00000
22 -11.3448 2.00000
23 -11.3381 2.00000
24 -11.1914 2.00000
25 -10.7981 2.00000
26 -10.7744 2.00000
27 -10.4897 2.00000
28 -10.3519 2.00000
29 -10.2703 2.00000
30 -10.1509 2.00000
31 -9.8733 2.00000
32 -9.5529 2.00000
33 -9.2657 2.00000
34 -9.0782 2.00000
35 -8.5302 2.00000
36 -7.5027 2.06087
37 -7.4744 2.02961
38 -7.4267 1.90684
39 -7.1236 0.00372
40 -1.8152 0.00000
41 -1.0494 0.00000
42 -0.3449 0.00000
43 0.7241 0.00000
44 1.0773 0.00000
45 1.1286 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.5565 2.00000
2 -31.1210 2.00000
3 -30.5327 2.00000
4 -30.4224 2.00000
5 -30.3681 2.00000
6 -29.6518 2.00000
7 -29.2933 2.00000
8 -29.0475 2.00000
9 -26.5455 2.00000
10 -20.9583 2.00000
11 -15.1048 2.00000
12 -14.5372 2.00000
13 -13.6909 2.00000
14 -13.3071 2.00000
15 -12.9483 2.00000
16 -12.6959 2.00000
17 -12.5222 2.00000
18 -12.3758 2.00000
19 -11.9651 2.00000
20 -11.4951 2.00000
21 -11.4095 2.00000
22 -11.3438 2.00000
23 -11.3381 2.00000
24 -11.1909 2.00000
25 -10.7972 2.00000
26 -10.7745 2.00000
27 -10.4888 2.00000
28 -10.3516 2.00000
29 -10.2709 2.00000
30 -10.1509 2.00000
31 -9.8721 2.00000
32 -9.5528 2.00000
33 -9.2665 2.00000
34 -9.0783 2.00000
35 -8.5300 2.00000
36 -7.5030 2.06108
37 -7.4742 2.02933
38 -7.4271 1.90842
39 -7.1238 0.00425
40 -1.8311 0.00000
41 -1.1524 0.00000
42 -0.0329 0.00000
43 0.6615 0.00000
44 0.9843 0.00000
45 1.2389 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.5556 2.00000
2 -31.1200 2.00000
3 -30.5319 2.00000
4 -30.4212 2.00000
5 -30.3670 2.00000
6 -29.6505 2.00000
7 -29.2923 2.00000
8 -29.0467 2.00000
9 -26.5442 2.00000
10 -20.9580 2.00000
11 -15.1046 2.00000
12 -14.5368 2.00000
13 -13.6902 2.00000
14 -13.3060 2.00000
15 -12.9470 2.00000
16 -12.6956 2.00000
17 -12.5223 2.00000
18 -12.3750 2.00000
19 -11.9643 2.00000
20 -11.4962 2.00000
21 -11.4026 2.00000
22 -11.3437 2.00000
23 -11.3373 2.00000
24 -11.1903 2.00000
25 -10.7972 2.00000
26 -10.7734 2.00000
27 -10.4882 2.00000
28 -10.3506 2.00000
29 -10.2691 2.00000
30 -10.1502 2.00000
31 -9.8723 2.00000
32 -9.5520 2.00000
33 -9.2644 2.00000
34 -9.0769 2.00000
35 -8.5293 2.00000
36 -7.5011 2.05973
37 -7.4729 2.02715
38 -7.4256 1.90293
39 -7.1224 0.00101
40 -1.8227 0.00000
41 -1.0255 0.00000
42 -0.3181 0.00000
43 0.8106 0.00000
44 1.1566 0.00000
45 1.1882 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
19.954 27.849 0.004 -0.000 -0.003 0.007 -0.000 -0.005
27.849 38.872 0.005 -0.000 -0.004 0.010 -0.000 -0.008
0.004 0.005 4.391 -0.000 0.001 8.195 -0.001 0.002
-0.000 -0.000 -0.000 4.394 -0.000 -0.001 8.200 -0.000
-0.003 -0.004 0.001 -0.000 4.395 0.002 -0.000 8.202
0.007 0.010 8.195 -0.001 0.002 15.304 -0.001 0.004
-0.000 -0.000 -0.001 8.200 -0.000 -0.001 15.313 -0.000
-0.005 -0.008 0.002 -0.000 8.202 0.004 -0.000 15.316
total augmentation occupancy for first ion, spin component: 1
12.526 -6.764 1.059 0.197 -0.492 -0.451 -0.081 0.209
-6.764 3.885 -0.739 -0.130 0.344 0.297 0.051 -0.139
1.059 -0.739 4.743 -0.257 0.750 -1.487 0.108 -0.323
0.197 -0.130 -0.257 6.273 0.001 0.108 -2.147 -0.002
-0.492 0.344 0.750 0.001 6.306 -0.324 -0.002 -2.155
-0.451 0.297 -1.487 0.108 -0.324 0.492 -0.044 0.136
-0.081 0.051 0.108 -2.147 -0.002 -0.044 0.770 0.001
0.209 -0.139 -0.323 -0.002 -2.155 0.136 0.001 0.771
------------------------ 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 748.61327 2466.12230 -1443.83913 -202.23912 70.83488 -262.20061
Hartree 2459.65811 4297.92144 631.51382 -184.55134 78.83983 -197.34935
E(xc) -406.52387 -407.12854 -407.65489 0.21008 0.05328 -0.40249
Local -4261.66221 -7883.06575 -283.66061 385.59653 -159.56319 462.42412
n-local -301.53830 -312.26485 -305.18933 -3.30804 -2.07676 3.21563
augment 145.83659 155.36496 151.30327 1.30335 2.02993 -1.60249
Kinetic 1583.33448 1649.28266 1624.33274 2.60761 9.73773 -4.30799
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2032827 -13.6891376 -13.1154809 -0.3809264 -0.1442970 -0.2231879
in kB -19.5518230 -21.9324260 -21.0133262 -0.6103116 -0.2311893 -0.3575866
external PRESSURE = -20.8325250 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
-----------------------------------------------------------------------------------------------
0.391E+02 -.539E+02 -.557E+01 -.387E+02 0.533E+02 0.577E+01 -.885E-01 0.375E+00 -.210E+00 0.275E-02 -.477E-02 -.233E-03
0.435E+02 0.243E+02 -.126E+01 -.476E+02 -.304E+02 0.312E+01 0.419E+01 0.682E+01 -.195E+01 -.319E-02 0.519E-02 0.240E-02
0.801E+02 -.819E+01 -.531E+02 -.973E+02 -.863E+01 0.614E+02 0.173E+02 0.164E+02 -.845E+01 0.305E-03 0.562E-02 0.210E-02
0.211E+02 -.214E+03 0.339E+03 -.150E+02 0.238E+03 -.383E+03 -.624E+01 -.238E+02 0.448E+02 0.155E-02 -.575E-02 0.289E-02
-.145E+03 -.221E+03 -.307E+03 0.173E+03 0.245E+03 0.342E+03 -.277E+02 -.237E+02 -.358E+02 -.131E-03 -.655E-02 -.282E-02
0.383E+03 -.975E+02 -.106E+03 -.433E+03 0.900E+02 0.120E+03 0.500E+02 0.779E+01 -.139E+02 0.560E-02 -.295E-02 -.953E-03
0.348E+03 0.150E+02 -.233E+03 -.381E+03 0.221E+01 0.256E+03 0.331E+02 -.177E+02 -.230E+02 0.426E-02 0.612E-02 -.830E-03
-.310E+02 0.281E+03 -.321E+03 0.492E+02 -.314E+03 0.353E+03 -.185E+02 0.335E+02 -.325E+02 -.544E-02 0.171E-02 0.408E-02
-.458E+03 -.159E+03 0.696E+02 0.507E+03 0.166E+03 -.806E+02 -.483E+02 -.734E+01 0.111E+02 -.151E-01 0.342E-02 0.505E-02
0.269E+03 0.189E+03 0.318E+03 -.294E+03 -.207E+03 -.353E+03 0.254E+02 0.186E+02 0.357E+02 -.323E-02 0.215E-02 0.564E-03
-.167E+03 0.538E+02 0.347E+03 0.193E+03 -.488E+02 -.369E+03 -.267E+02 -.535E+01 0.226E+02 -.130E-01 0.156E-01 -.373E-02
-.379E+03 0.182E+03 -.420E+02 0.385E+03 -.185E+03 0.444E+02 -.563E+01 0.345E+01 -.268E+01 0.434E-02 -.105E-02 0.404E-02
-----------------------------------------------------------------------------------------------
0.311E+01 -.898E+01 0.417E+01 -.568E-13 0.853E-13 -.142E-12 -.310E+01 0.896E+01 -.417E+01 -.212E-01 0.188E-01 0.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01260 7.59412 5.39102 0.380244 -0.190603 -0.015163
3.16576 3.90152 5.15338 0.089357 0.661639 -0.080362
3.79089 5.95006 5.27086 0.055984 -0.429549 -0.146051
3.19419 8.32579 3.99474 -0.185978 -0.140746 0.306354
3.86493 8.33144 6.50835 -0.331043 -0.042142 -0.175564
1.50683 7.38688 5.80012 0.084612 0.230382 -0.089174
1.96215 4.63891 5.99352 0.298015 -0.458167 -0.335906
3.71411 2.83721 6.20182 -0.415726 0.262724 -0.124493
5.10157 6.27543 4.96615 -0.031425 0.120892 0.165122
2.30472 3.28048 3.93418 0.382643 0.292801 0.549495
4.60963 4.04748 4.19767 -0.504493 -0.327771 0.169715
6.01665 3.15819 5.06090 0.177810 0.020541 -0.223974
-----------------------------------------------------------------------------------
total drift: -0.007373 -0.002814 0.009915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.7890557350 eV
energy without entropy= -58.8372767370 energy(sigma->0) = -58.80512940
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.934 0.487 2.048
2 0.588 0.854 0.460 1.902
3 1.049 1.882 0.025 2.956
4 1.477 3.739 0.006 5.222
5 1.477 3.739 0.006 5.222
6 1.478 3.742 0.006 5.226
7 1.476 3.737 0.005 5.218
8 1.476 3.745 0.006 5.227
9 1.497 3.628 0.013 5.139
10 1.475 3.738 0.006 5.219
11 1.494 3.648 0.005 5.147
12 1.503 3.541 0.001 5.044
--------------------------------------------------
tot 15.62 36.93 1.03 53.57
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 206.371
User time (sec): 205.243
System time (sec): 1.128
Elapsed time (sec): 206.891
Maximum memory used (kb): 923132.
Average memory used (kb): N/A
Minor page faults: 211657
Major page faults: 0
Voluntary context switches: 4261