./iterations/neb0_image05_iter38_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 01:02:27
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 0.305 0.769 0.537- 4 1.58 5 1.58 6 1.59 3 1.81
2 0.317 0.367 0.511- 8 1.59 10 1.61 7 1.61 11 1.62
3 0.392 0.610 0.534- 9 1.36 1 1.81
4 0.317 0.845 0.399- 1 1.58
5 0.384 0.845 0.651- 1 1.58
6 0.154 0.739 0.578- 1 1.59
7 0.213 0.460 0.592- 2 1.61
8 0.366 0.262 0.620- 2 1.59
9 0.518 0.642 0.492- 3 1.36
10 0.229 0.304 0.392- 2 1.61
11 0.440 0.422 0.421- 2 1.62
12 0.591 0.307 0.519-
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)
0.304802270 0.769295750 0.536736720
0.316545560 0.366908200 0.511254750
0.391790040 0.610319040 0.534127820
0.317109740 0.845446210 0.399043960
0.384380770 0.845453140 0.650589600
0.154443970 0.738995110 0.578149590
0.213464330 0.460124000 0.592353790
0.365508740 0.261831950 0.620446620
0.517511570 0.642344440 0.492257590
0.228533590 0.303778680 0.392433880
0.439663130 0.421580820 0.420617960
0.590650020 0.306674440 0.519258470
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)
0.30480227 0.76929575 0.53673672
0.31654556 0.36690820 0.51125475
0.39179004 0.61031904 0.53412782
0.31710974 0.84544621 0.39904396
0.38438077 0.84545314 0.65058960
0.15444397 0.73899511 0.57814959
0.21346433 0.46012400 0.59235379
0.36550874 0.26183195 0.62044662
0.51751157 0.64234444 0.49225759
0.22853359 0.30377868 0.39243388
0.43966313 0.42158082 0.42061796
0.59065002 0.30667444 0.51925847
position of ions in cartesian coordinates (Angst):
3.04802270 7.69295750 5.36736720
3.16545560 3.66908200 5.11254750
3.91790040 6.10319040 5.34127820
3.17109740 8.45446210 3.99043960
3.84380770 8.45453140 6.50589600
1.54443970 7.38995110 5.78149590
2.13464330 4.60124000 5.92353790
3.65508740 2.61831950 6.20446620
5.17511570 6.42344440 4.92257590
2.28533590 3.03778680 3.92433880
4.39663130 4.21580820 4.20617960
5.90650020 3.06674440 5.19258470
--------------------------------------------------------------------------------------------------------
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 241673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1625. 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 2293
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 : 904
total energy-change (2. order) : 0.8014418E+03 (-0.2579078E+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 = 1695.41026303
-Hartree energ DENC = -7199.18804866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81611502
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00194605
eigenvalues EBANDS = -442.41238014
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.44176395 eV
energy without entropy = 801.43981790 energy(sigma->0) = 801.44111527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6969301E+03 (-0.6804031E+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 = 1695.41026303
-Hartree energ DENC = -7199.18804866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81611502
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.02183264
eigenvalues EBANDS = -1139.31869156
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.51167385 eV
energy without entropy = 104.53350649 energy(sigma->0) = 104.51895139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1656500E+03 (-0.1648750E+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 = 1695.41026303
-Hartree energ DENC = -7199.18804866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81611502
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00207466
eigenvalues EBANDS = -1304.99258861
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.13831590 eV
energy without entropy = -61.14039056 energy(sigma->0) = -61.13900745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4491339E+01 (-0.4476297E+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 = 1695.41026303
-Hartree energ DENC = -7199.18804866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81611502
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01166643
eigenvalues EBANDS = -1309.49351986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.62965539 eV
energy without entropy = -65.64132182 energy(sigma->0) = -65.63354420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8962149E-01 (-0.8946846E-01)
number of electron 76.0000171 magnetization
augmentation part 12.0870865 magnetization
Broyden mixing:
rms(total) = 0.20441E+01 rms(broyden)= 0.20398E+01
rms(prec ) = 0.25350E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7199.18804866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81611502
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1309.58307124
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.71927688 eV
energy without entropy = -65.73087319 energy(sigma->0) = -65.72314232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.1556998E+01 (-0.9755767E+01)
number of electron 76.0000104 magnetization
augmentation part 10.9659190 magnetization
Broyden mixing:
rms(total) = 0.21446E+01 rms(broyden)= 0.21372E+01
rms(prec ) = 0.27642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4793
0.4793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7301.43701025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76657793
PAW double counting = 6494.13468094 -6509.08573266
entropy T*S EENTRO = 0.03268913
eigenvalues EBANDS = -1209.71625040
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.16227850 eV
energy without entropy = -64.19496763 energy(sigma->0) = -64.17317487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) : 0.4173639E+01 (-0.4270570E+01)
number of electron 76.0000162 magnetization
augmentation part 11.2880834 magnetization
Broyden mixing:
rms(total) = 0.10371E+01 rms(broyden)= 0.10273E+01
rms(prec ) = 0.13820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
1.3194 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7299.01156152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53090798
PAW double counting = 6936.85787378 -6950.80618161
entropy T*S EENTRO = 0.01160215
eigenvalues EBANDS = -1208.71404700
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98863940 eV
energy without entropy = -60.00024155 energy(sigma->0) = -59.99250678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.5893289E+00 (-0.9332718E+00)
number of electron 76.0000105 magnetization
augmentation part 11.0068860 magnetization
Broyden mixing:
rms(total) = 0.12229E+01 rms(broyden)= 0.12188E+01
rms(prec ) = 0.17717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
1.2961 0.6190 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7308.76643263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24380743
PAW double counting = 7943.82375206 -7956.98309924
entropy T*S EENTRO = -0.14054047
eigenvalues EBANDS = -1199.71956449
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39931052 eV
energy without entropy = -59.25877005 energy(sigma->0) = -59.35246370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1301424E+00 (-0.1444959E+01)
number of electron 76.0000160 magnetization
augmentation part 11.2435281 magnetization
Broyden mixing:
rms(total) = 0.73850E+00 rms(broyden)= 0.73218E+00
rms(prec ) = 0.11090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9306
2.0209 0.9285 0.5486 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7309.61637071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22097088
PAW double counting = 8136.66811033 -8149.52691668
entropy T*S EENTRO = 0.01259734
eigenvalues EBANDS = -1199.43061093
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52945295 eV
energy without entropy = -59.54205029 energy(sigma->0) = -59.53365206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.5096402E+00 (-0.3354243E+00)
number of electron 76.0000127 magnetization
augmentation part 11.0761810 magnetization
Broyden mixing:
rms(total) = 0.66757E+00 rms(broyden)= 0.65984E+00
rms(prec ) = 0.82817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
1.9895 1.0486 0.4041 0.4041 0.2249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.50939474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59702248
PAW double counting = 8784.57005686 -8796.81689011
entropy T*S EENTRO = 0.04939999
eigenvalues EBANDS = -1195.05277406
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.01981276 eV
energy without entropy = -59.06921276 energy(sigma->0) = -59.03627943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 977
total energy-change (2. order) :-0.8751326E-01 (-0.4684089E+00)
number of electron 76.0000156 magnetization
augmentation part 11.2408077 magnetization
Broyden mixing:
rms(total) = 0.63133E+00 rms(broyden)= 0.62608E+00
rms(prec ) = 0.98130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
2.1705 1.0342 0.8389 0.5157 0.2159 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7313.79035688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57505100
PAW double counting = 8788.59480379 -8800.77284961
entropy T*S EENTRO = 0.04732794
eigenvalues EBANDS = -1195.90406907
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10732602 eV
energy without entropy = -59.15465396 energy(sigma->0) = -59.12310200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2005501E+00 (-0.1315855E+00)
number of electron 76.0000142 magnetization
augmentation part 11.1173196 magnetization
Broyden mixing:
rms(total) = 0.26538E+00 rms(broyden)= 0.26093E+00
rms(prec ) = 0.32103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8365
2.2063 1.1885 0.9888 0.5045 0.5045 0.2546 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7315.30401334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67755632
PAW double counting = 8868.26718109 -8880.37880949
entropy T*S EENTRO = -0.00331712
eigenvalues EBANDS = -1194.30814019
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90677590 eV
energy without entropy = -58.90345878 energy(sigma->0) = -58.90567019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5200107E-02 (-0.3949288E-02)
number of electron 76.0000137 magnetization
augmentation part 11.1260797 magnetization
Broyden mixing:
rms(total) = 0.12404E+00 rms(broyden)= 0.12285E+00
rms(prec ) = 0.15788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
2.2311 1.5653 0.9629 0.5542 0.5542 0.4109 0.2130 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7315.42709715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68626469
PAW double counting = 8867.84016589 -8879.92163451
entropy T*S EENTRO = -0.01021392
eigenvalues EBANDS = -1194.21182760
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90157579 eV
energy without entropy = -58.89136187 energy(sigma->0) = -58.89817115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1004681E-01 (-0.2155129E-02)
number of electron 76.0000140 magnetization
augmentation part 11.1365794 magnetization
Broyden mixing:
rms(total) = 0.48833E-01 rms(broyden)= 0.47275E-01
rms(prec ) = 0.67623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
2.3147 1.9922 0.9953 0.7978 0.7978 0.4657 0.4657 0.2124 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7315.21808303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67278419
PAW double counting = 8857.90367531 -8869.94229787
entropy T*S EENTRO = -0.02055707
eigenvalues EBANDS = -1194.44991096
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91162260 eV
energy without entropy = -58.89106553 energy(sigma->0) = -58.90477024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) :-0.1110923E-01 (-0.1812942E-02)
number of electron 76.0000141 magnetization
augmentation part 11.1536525 magnetization
Broyden mixing:
rms(total) = 0.79392E-01 rms(broyden)= 0.78697E-01
rms(prec ) = 0.12139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
2.3130 2.3130 0.9958 0.7481 0.7481 0.7484 0.4543 0.4543 0.2124 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7315.11343610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66405107
PAW double counting = 8840.89682543 -8852.90809061
entropy T*S EENTRO = -0.00701317
eigenvalues EBANDS = -1194.59783528
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92273183 eV
energy without entropy = -58.91571866 energy(sigma->0) = -58.92039411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1151320E-02 (-0.1503232E-03)
number of electron 76.0000141 magnetization
augmentation part 11.1504385 magnetization
Broyden mixing:
rms(total) = 0.59042E-01 rms(broyden)= 0.58980E-01
rms(prec ) = 0.86419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9559
2.6780 2.2644 1.1244 0.9604 0.7736 0.7736 0.2124 0.5625 0.2924 0.4367
0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7315.06607225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66397054
PAW double counting = 8831.36699488 -8843.37624927
entropy T*S EENTRO = -0.01189912
eigenvalues EBANDS = -1194.64339475
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92388315 eV
energy without entropy = -58.91198403 energy(sigma->0) = -58.91991678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.1230326E-02 (-0.1815501E-03)
number of electron 76.0000140 magnetization
augmentation part 11.1448688 magnetization
Broyden mixing:
rms(total) = 0.30830E-01 rms(broyden)= 0.30716E-01
rms(prec ) = 0.39104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9741
2.6989 2.0482 1.2344 1.2344 1.1712 0.7226 0.7226 0.2124 0.2922 0.4677
0.4677 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7315.06349858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66550722
PAW double counting = 8827.54675612 -8839.55740144
entropy T*S EENTRO = -0.01704606
eigenvalues EBANDS = -1194.64219756
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92511348 eV
energy without entropy = -58.90806742 energy(sigma->0) = -58.91943146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 979
total energy-change (2. order) :-0.2673873E-02 (-0.1111204E-03)
number of electron 76.0000140 magnetization
augmentation part 11.1438978 magnetization
Broyden mixing:
rms(total) = 0.16778E-01 rms(broyden)= 0.16569E-01
rms(prec ) = 0.26449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
2.3833 2.3572 2.3572 1.0934 1.0934 0.8971 0.7500 0.7500 0.2124 0.2922
0.4649 0.4649 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7315.09351935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66574570
PAW double counting = 8831.32967401 -8843.34375387
entropy T*S EENTRO = -0.01396726
eigenvalues EBANDS = -1194.61473340
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92778735 eV
energy without entropy = -58.91382009 energy(sigma->0) = -58.92313160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.3460700E-02 (-0.2861773E-03)
number of electron 76.0000139 magnetization
augmentation part 11.1384175 magnetization
Broyden mixing:
rms(total) = 0.26319E-01 rms(broyden)= 0.26057E-01
rms(prec ) = 0.38588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
3.1099 2.8046 1.9503 1.2520 1.2520 0.8917 0.8917 0.7258 0.7258 0.2124
0.2922 0.4627 0.4627 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7315.00005364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66022923
PAW double counting = 8830.67740537 -8842.69596900
entropy T*S EENTRO = -0.01798878
eigenvalues EBANDS = -1194.69763805
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93124805 eV
energy without entropy = -58.91325927 energy(sigma->0) = -58.92525179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1602927E-02 (-0.7658271E-03)
number of electron 76.0000141 magnetization
augmentation part 11.1503358 magnetization
Broyden mixing:
rms(total) = 0.65753E-01 rms(broyden)= 0.65541E-01
rms(prec ) = 0.10150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1105
3.9734 2.5672 1.9431 1.2972 1.2972 1.0683 0.7666 0.7666 0.2124 0.5738
0.5738 0.2922 0.4536 0.4536 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.95063888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65561369
PAW double counting = 8829.45570263 -8841.47622117
entropy T*S EENTRO = -0.00453696
eigenvalues EBANDS = -1194.75553710
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93285098 eV
energy without entropy = -58.92831401 energy(sigma->0) = -58.93133865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9998245E-03 (-0.6324655E-03)
number of electron 76.0000139 magnetization
augmentation part 11.1388550 magnetization
Broyden mixing:
rms(total) = 0.23479E-01 rms(broyden)= 0.23012E-01
rms(prec ) = 0.35437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
4.3712 2.7125 2.2087 1.7177 1.0929 1.0109 1.0109 0.7381 0.7381 0.2124
0.2922 0.4945 0.4945 0.4151 0.4482 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.92427994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65733656
PAW double counting = 8830.24703318 -8842.26697521
entropy T*S EENTRO = -0.01929294
eigenvalues EBANDS = -1194.76843960
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93185115 eV
energy without entropy = -58.91255821 energy(sigma->0) = -58.92542017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 803
total energy-change (2. order) :-0.1195731E-02 (-0.3223114E-03)
number of electron 76.0000141 magnetization
augmentation part 11.1469323 magnetization
Broyden mixing:
rms(total) = 0.39670E-01 rms(broyden)= 0.39547E-01
rms(prec ) = 0.61125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
5.4106 2.5047 2.5047 1.8603 1.1097 1.1097 1.0543 0.7455 0.7455 0.7976
0.2124 0.5663 0.2922 0.4721 0.4513 0.4236 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.92737786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65528459
PAW double counting = 8832.60017016 -8844.62091682
entropy T*S EENTRO = -0.00922993
eigenvalues EBANDS = -1194.77374384
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93304688 eV
energy without entropy = -58.92381696 energy(sigma->0) = -58.92997024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4160488E-03 (-0.1962619E-03)
number of electron 76.0000139 magnetization
augmentation part 11.1406010 magnetization
Broyden mixing:
rms(total) = 0.96489E-02 rms(broyden)= 0.93096E-02
rms(prec ) = 0.14396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
6.3032 2.5815 2.4085 1.9870 1.3147 1.0299 1.0299 1.0500 0.7446 0.7446
0.8234 0.2124 0.5773 0.2922 0.4631 0.4631 0.4222 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.91095673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65597598
PAW double counting = 8832.60853283 -8844.62866085
entropy T*S EENTRO = -0.01715305
eigenvalues EBANDS = -1194.78313583
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93263083 eV
energy without entropy = -58.91547779 energy(sigma->0) = -58.92691315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 683
total energy-change (2. order) :-0.4561469E-03 (-0.1170917E-04)
number of electron 76.0000140 magnetization
augmentation part 11.1421351 magnetization
Broyden mixing:
rms(total) = 0.29736E-02 rms(broyden)= 0.29546E-02
rms(prec ) = 0.44955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
6.6539 3.1101 2.3739 2.0621 1.6980 1.0937 1.0937 1.0365 1.0365 0.7501
0.7501 0.2124 0.6533 0.5754 0.2922 0.4619 0.4619 0.4212 0.3507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.90906534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65523551
PAW double counting = 8832.69088902 -8844.71119889
entropy T*S EENTRO = -0.01497452
eigenvalues EBANDS = -1194.78673958
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93308698 eV
energy without entropy = -58.91811246 energy(sigma->0) = -58.92809548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.1028963E-03 (-0.1498472E-05)
number of electron 76.0000140 magnetization
augmentation part 11.1416936 magnetization
Broyden mixing:
rms(total) = 0.68152E-03 rms(broyden)= 0.65890E-03
rms(prec ) = 0.98946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
7.2193 3.2574 2.3388 2.3388 1.5026 1.5026 1.0977 1.0977 1.0937 0.7525
0.7525 0.8671 0.7410 0.2124 0.2922 0.5521 0.4625 0.4625 0.4214 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.90739329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65530278
PAW double counting = 8832.52790535 -8844.54830244
entropy T*S EENTRO = -0.01554733
eigenvalues EBANDS = -1194.78792177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93318988 eV
energy without entropy = -58.91764255 energy(sigma->0) = -58.92800743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.5136952E-04 (-0.9026315E-06)
number of electron 76.0000140 magnetization
augmentation part 11.1420163 magnetization
Broyden mixing:
rms(total) = 0.19849E-02 rms(broyden)= 0.19802E-02
rms(prec ) = 0.30512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
7.3824 3.6466 2.6483 2.0348 2.0348 1.3070 1.3070 1.2950 1.0139 1.0139
0.8949 0.7512 0.7512 0.7151 0.2124 0.2922 0.5534 0.4624 0.4624 0.4214
0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.90810001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65528651
PAW double counting = 8832.33046198 -8844.35090309
entropy T*S EENTRO = -0.01518502
eigenvalues EBANDS = -1194.78756843
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93324125 eV
energy without entropy = -58.91805623 energy(sigma->0) = -58.92817957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1575325E-04 (-0.1262318E-05)
number of electron 76.0000139 magnetization
augmentation part 11.1415287 magnetization
Broyden mixing:
rms(total) = 0.19041E-02 rms(broyden)= 0.18910E-02
rms(prec ) = 0.29257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
7.6888 4.0338 2.7058 2.4629 1.9797 1.4039 1.4039 1.1677 1.0615 1.0615
0.7518 0.7518 0.8634 0.8634 0.2124 0.6510 0.2922 0.5611 0.4623 0.4623
0.4214 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.90670428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65529340
PAW double counting = 8832.28789273 -8844.30808891
entropy T*S EENTRO = -0.01582413
eigenvalues EBANDS = -1194.78859264
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93325700 eV
energy without entropy = -58.91743287 energy(sigma->0) = -58.92798229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.9069326E-05 (-0.2010839E-06)
number of electron 76.0000139 magnetization
augmentation part 11.1415287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1695.41026303
-Hartree energ DENC = -7314.90623780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65520198
PAW double counting = 8832.20425619 -8844.22439815
entropy T*S EENTRO = -0.01560926
eigenvalues EBANDS = -1194.78924585
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93326607 eV
energy without entropy = -58.91765681 energy(sigma->0) = -58.92806298
--------------------------------------------------------------------------------------------------------
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 -96.4753 2 -96.1322 3 -76.7811 4 -86.5406 5 -86.4427
6 -86.4380 7 -85.7321 8 -85.5208 9 -88.0782 10 -85.3674
11 -86.1565 12 -83.3606
E-fermi : -7.0134 XC(G=0): -2.2136 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8242 2.00000
2 -31.0738 2.00000
3 -30.5281 2.00000
4 -30.4658 2.00000
5 -30.3936 2.00000
6 -29.9011 2.00000
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17 -12.5523 2.00000
18 -12.3381 2.00000
19 -12.0568 2.00000
20 -11.7961 2.00000
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22 -11.3123 2.00000
23 -11.2688 2.00000
24 -10.9531 2.00000
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27 -10.6434 2.00000
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34 -9.3240 2.00000
35 -7.6202 2.00015
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38 -7.1317 1.83213
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42 0.0149 0.00000
43 0.8610 0.00000
44 0.9813 0.00000
45 1.2122 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8253 2.00000
2 -31.0754 2.00000
3 -30.5295 2.00000
4 -30.4670 2.00000
5 -30.3948 2.00000
6 -29.9026 2.00000
7 -29.4954 2.00000
8 -29.3246 2.00000
9 -25.9914 2.00000
10 -20.7153 2.00000
11 -15.0738 2.00000
12 -14.1556 2.00000
13 -13.7056 2.00000
14 -13.3558 2.00000
15 -12.9599 2.00000
16 -12.6189 2.00000
17 -12.5539 2.00000
18 -12.3392 2.00000
19 -12.0577 2.00000
20 -11.7970 2.00000
21 -11.3994 2.00000
22 -11.3140 2.00000
23 -11.2702 2.00000
24 -10.9540 2.00000
25 -10.7904 2.00000
26 -10.7543 2.00000
27 -10.6448 2.00000
28 -10.5183 2.00000
29 -10.3328 2.00000
30 -10.3144 2.00000
31 -10.2707 2.00000
32 -9.6614 2.00000
33 -9.4209 2.00000
34 -9.3257 2.00000
35 -7.6220 2.00015
36 -7.2250 2.06028
37 -7.1403 1.86999
38 -7.1333 1.83980
39 -6.9092 0.23714
40 -1.3862 0.00000
41 -1.0206 0.00000
42 0.0324 0.00000
43 0.7853 0.00000
44 0.9050 0.00000
45 1.2635 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.8254 2.00000
2 -31.0752 2.00000
3 -30.5295 2.00000
4 -30.4672 2.00000
5 -30.3947 2.00000
6 -29.9025 2.00000
7 -29.4957 2.00000
8 -29.3244 2.00000
9 -25.9915 2.00000
10 -20.7153 2.00000
11 -15.0740 2.00000
12 -14.1559 2.00000
13 -13.7052 2.00000
14 -13.3557 2.00000
15 -12.9596 2.00000
16 -12.6196 2.00000
17 -12.5533 2.00000
18 -12.3394 2.00000
19 -12.0579 2.00000
20 -11.7974 2.00000
21 -11.3978 2.00000
22 -11.3139 2.00000
23 -11.2699 2.00000
24 -10.9528 2.00000
25 -10.7913 2.00000
26 -10.7560 2.00000
27 -10.6450 2.00000
28 -10.5163 2.00000
29 -10.3326 2.00000
30 -10.3188 2.00000
31 -10.2691 2.00000
32 -9.6614 2.00000
33 -9.4203 2.00000
34 -9.3255 2.00000
35 -7.6226 2.00014
36 -7.2244 2.05987
37 -7.1402 1.86958
38 -7.1332 1.83891
39 -6.9095 0.23852
40 -1.3478 0.00000
41 -0.8999 0.00000
42 -0.3945 0.00000
43 1.0791 0.00000
44 1.1393 0.00000
45 1.3131 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.8254 2.00000
2 -31.0749 2.00000
3 -30.5296 2.00000
4 -30.4673 2.00000
5 -30.3950 2.00000
6 -29.9022 2.00000
7 -29.4958 2.00000
8 -29.3245 2.00000
9 -25.9914 2.00000
10 -20.7153 2.00000
11 -15.0738 2.00000
12 -14.1555 2.00000
13 -13.7055 2.00000
14 -13.3559 2.00000
15 -12.9601 2.00000
16 -12.6191 2.00000
17 -12.5535 2.00000
18 -12.3393 2.00000
19 -12.0579 2.00000
20 -11.7970 2.00000
21 -11.3992 2.00000
22 -11.3134 2.00000
23 -11.2700 2.00000
24 -10.9542 2.00000
25 -10.7906 2.00000
26 -10.7547 2.00000
27 -10.6445 2.00000
28 -10.5186 2.00000
29 -10.3332 2.00000
30 -10.3145 2.00000
31 -10.2707 2.00000
32 -9.6613 2.00000
33 -9.4210 2.00000
34 -9.3253 2.00000
35 -7.6215 2.00015
36 -7.2249 2.06025
37 -7.1401 1.86893
38 -7.1333 1.83954
39 -6.9087 0.23435
40 -1.3645 0.00000
41 -1.0264 0.00000
42 0.0346 0.00000
43 0.5481 0.00000
44 1.0576 0.00000
45 1.3282 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.8254 2.00000
2 -31.0750 2.00000
3 -30.5297 2.00000
4 -30.4668 2.00000
5 -30.3950 2.00000
6 -29.9022 2.00000
7 -29.4957 2.00000
8 -29.3243 2.00000
9 -25.9914 2.00000
10 -20.7153 2.00000
11 -15.0739 2.00000
12 -14.1559 2.00000
13 -13.7051 2.00000
14 -13.3558 2.00000
15 -12.9594 2.00000
16 -12.6195 2.00000
17 -12.5533 2.00000
18 -12.3394 2.00000
19 -12.0579 2.00000
20 -11.7975 2.00000
21 -11.3980 2.00000
22 -11.3139 2.00000
23 -11.2695 2.00000
24 -10.9527 2.00000
25 -10.7911 2.00000
26 -10.7559 2.00000
27 -10.6451 2.00000
28 -10.5162 2.00000
29 -10.3328 2.00000
30 -10.3189 2.00000
31 -10.2692 2.00000
32 -9.6610 2.00000
33 -9.4202 2.00000
34 -9.3256 2.00000
35 -7.6222 2.00015
36 -7.2241 2.05967
37 -7.1402 1.86944
38 -7.1331 1.83851
39 -6.9093 0.23765
40 -1.3652 0.00000
41 -0.8647 0.00000
42 -0.3556 0.00000
43 1.0266 0.00000
44 1.1279 0.00000
45 1.2049 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.8254 2.00000
2 -31.0753 2.00000
3 -30.5294 2.00000
4 -30.4667 2.00000
5 -30.3948 2.00000
6 -29.9025 2.00000
7 -29.4954 2.00000
8 -29.3246 2.00000
9 -25.9914 2.00000
10 -20.7153 2.00000
11 -15.0740 2.00000
12 -14.1560 2.00000
13 -13.7051 2.00000
14 -13.3555 2.00000
15 -12.9597 2.00000
16 -12.6192 2.00000
17 -12.5533 2.00000
18 -12.3392 2.00000
19 -12.0582 2.00000
20 -11.7971 2.00000
21 -11.3978 2.00000
22 -11.3141 2.00000
23 -11.2696 2.00000
24 -10.9529 2.00000
25 -10.7911 2.00000
26 -10.7560 2.00000
27 -10.6451 2.00000
28 -10.5159 2.00000
29 -10.3330 2.00000
30 -10.3190 2.00000
31 -10.2688 2.00000
32 -9.6611 2.00000
33 -9.4207 2.00000
34 -9.3253 2.00000
35 -7.6226 2.00014
36 -7.2239 2.05951
37 -7.1400 1.86860
38 -7.1330 1.83833
39 -6.9095 0.23855
40 -1.3462 0.00000
41 -0.8681 0.00000
42 -0.3546 0.00000
43 0.7446 0.00000
44 1.1127 0.00000
45 1.3936 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.8253 2.00000
2 -31.0752 2.00000
3 -30.5295 2.00000
4 -30.4671 2.00000
5 -30.3947 2.00000
6 -29.9023 2.00000
7 -29.4956 2.00000
8 -29.3245 2.00000
9 -25.9913 2.00000
10 -20.7153 2.00000
11 -15.0737 2.00000
12 -14.1553 2.00000
13 -13.7054 2.00000
14 -13.3559 2.00000
15 -12.9599 2.00000
16 -12.6189 2.00000
17 -12.5533 2.00000
18 -12.3393 2.00000
19 -12.0579 2.00000
20 -11.7972 2.00000
21 -11.3991 2.00000
22 -11.3139 2.00000
23 -11.2701 2.00000
24 -10.9539 2.00000
25 -10.7906 2.00000
26 -10.7544 2.00000
27 -10.6448 2.00000
28 -10.5183 2.00000
29 -10.3328 2.00000
30 -10.3144 2.00000
31 -10.2703 2.00000
32 -9.6615 2.00000
33 -9.4211 2.00000
34 -9.3256 2.00000
35 -7.6220 2.00015
36 -7.2247 2.06011
37 -7.1401 1.86907
38 -7.1332 1.83894
39 -6.9092 0.23709
40 -1.3811 0.00000
41 -0.9904 0.00000
42 0.0516 0.00000
43 0.6492 0.00000
44 0.9504 0.00000
45 1.2172 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.8244 2.00000
2 -31.0743 2.00000
3 -30.5285 2.00000
4 -30.4657 2.00000
5 -30.3937 2.00000
6 -29.9013 2.00000
7 -29.4947 2.00000
8 -29.3234 2.00000
9 -25.9902 2.00000
10 -20.7149 2.00000
11 -15.0734 2.00000
12 -14.1555 2.00000
13 -13.7043 2.00000
14 -13.3549 2.00000
15 -12.9589 2.00000
16 -12.6185 2.00000
17 -12.5523 2.00000
18 -12.3387 2.00000
19 -12.0573 2.00000
20 -11.7965 2.00000
21 -11.3969 2.00000
22 -11.3131 2.00000
23 -11.2687 2.00000
24 -10.9517 2.00000
25 -10.7899 2.00000
26 -10.7549 2.00000
27 -10.6442 2.00000
28 -10.5150 2.00000
29 -10.3317 2.00000
30 -10.3178 2.00000
31 -10.2675 2.00000
32 -9.6600 2.00000
33 -9.4194 2.00000
34 -9.3242 2.00000
35 -7.6214 2.00015
36 -7.2231 2.05889
37 -7.1389 1.86392
38 -7.1317 1.83243
39 -6.9076 0.22887
40 -1.3602 0.00000
41 -0.8356 0.00000
42 -0.3202 0.00000
43 0.8293 0.00000
44 1.1959 0.00000
45 1.2824 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
19.939 27.827 0.006 -0.001 -0.005 0.012 -0.001 -0.009
27.827 38.843 0.009 -0.001 -0.007 0.017 -0.001 -0.013
0.006 0.009 4.392 -0.001 0.002 8.195 -0.001 0.003
-0.001 -0.001 -0.001 4.394 0.000 -0.001 8.201 0.000
-0.005 -0.007 0.002 0.000 4.394 0.003 0.000 8.199
0.012 0.017 8.195 -0.001 0.003 15.303 -0.002 0.005
-0.001 -0.001 -0.001 8.201 0.000 -0.002 15.313 0.001
-0.009 -0.013 0.003 0.000 8.199 0.005 0.001 15.310
total augmentation occupancy for first ion, spin component: 1
12.718 -6.906 1.112 0.200 -0.322 -0.455 -0.077 0.127
-6.906 4.000 -0.793 -0.135 0.264 0.299 0.047 -0.092
1.112 -0.793 4.976 -0.391 0.732 -1.576 0.162 -0.327
0.200 -0.135 -0.391 6.432 0.145 0.163 -2.215 -0.060
-0.322 0.264 0.732 0.145 6.058 -0.328 -0.060 -2.050
-0.455 0.299 -1.576 0.163 -0.328 0.530 -0.065 0.138
-0.077 0.047 0.162 -2.215 -0.060 -0.065 0.798 0.024
0.127 -0.092 -0.327 -0.060 -2.050 0.138 0.024 0.728
------------------------ 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 447.97830 2724.77185 -1477.34475 -62.02149 29.78210 -225.83986
Hartree 2220.07193 4521.55750 573.29748 -90.65904 51.55164 -147.41175
E(xc) -406.96191 -407.53682 -407.99798 0.21221 -0.02866 -0.34291
Local -3732.03937 -8361.98612 -184.02462 161.84096 -85.55862 364.98980
n-local -302.48464 -310.24300 -301.39660 -1.03073 -0.37435 0.35745
augment 147.90233 154.47182 150.15752 -0.63338 0.97499 0.58803
Kinetic 1595.33675 1650.31749 1614.63202 -7.36202 4.06801 7.61865
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1179695 -8.5686450 -12.5982843 0.3465070 0.4151106 -0.0405818
in kB -16.2107813 -13.7284888 -20.1846856 0.5551656 0.6650808 -0.0650192
external PRESSURE = -16.7079852 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
-----------------------------------------------------------------------------------------------
0.408E+02 -.428E+02 -.313E+00 -.390E+02 0.412E+02 0.460E+00 -.206E+01 0.161E+01 0.723E-01 -.284E-02 0.519E-02 0.197E-04
0.455E+02 0.503E+02 -.481E+01 -.482E+02 -.540E+02 0.446E+01 0.238E+01 0.310E+01 0.143E+00 0.272E-02 -.469E-02 -.556E-04
0.669E+02 0.563E+01 -.906E+02 -.842E+02 -.313E+02 0.105E+03 0.177E+02 0.260E+02 -.141E+02 -.194E-03 -.462E-02 0.721E-03
0.305E+02 -.196E+03 0.337E+03 -.263E+02 0.221E+03 -.382E+03 -.434E+01 -.250E+02 0.447E+02 -.780E-03 0.630E-02 -.312E-02
-.135E+03 -.207E+03 -.309E+03 0.160E+03 0.231E+03 0.346E+03 -.258E+02 -.242E+02 -.364E+02 0.585E-03 0.782E-02 0.313E-02
0.383E+03 -.662E+02 -.105E+03 -.431E+03 0.561E+02 0.118E+03 0.483E+02 0.104E+02 -.137E+02 -.519E-02 0.226E-02 0.114E-02
0.330E+03 -.170E+02 -.226E+03 -.361E+03 0.423E+02 0.250E+03 0.309E+02 -.257E+02 -.249E+02 -.344E-02 -.656E-02 0.128E-02
-.215E+02 0.259E+03 -.306E+03 0.383E+02 -.291E+03 0.340E+03 -.172E+02 0.328E+02 -.344E+02 0.835E-02 -.105E-02 -.295E-02
-.464E+03 -.139E+03 0.967E+02 0.513E+03 0.146E+03 -.112E+03 -.487E+02 -.678E+01 0.154E+02 0.170E-01 -.597E-03 -.501E-02
0.266E+03 0.185E+03 0.305E+03 -.292E+03 -.203E+03 -.341E+03 0.260E+02 0.184E+02 0.364E+02 0.173E-02 -.227E-02 -.105E-03
-.178E+03 0.211E+02 0.339E+03 0.214E+03 -.721E+01 -.364E+03 -.368E+02 -.140E+02 0.247E+02 0.109E-01 -.164E-01 0.179E-02
-.353E+03 0.150E+03 -.332E+02 0.356E+03 -.152E+03 0.338E+02 -.286E+01 0.904E+00 -.490E+00 0.164E-02 -.291E-02 -.184E-03
-----------------------------------------------------------------------------------------------
0.125E+02 0.244E+01 0.258E+01 -.568E-13 -.114E-12 -.995E-13 -.125E+02 -.240E+01 -.257E+01 0.305E-01 -.176E-01 -.335E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04802 7.69296 5.36737 -0.251052 -0.016100 0.218366
3.16546 3.66908 5.11255 -0.273170 -0.567754 -0.211061
3.91790 6.10319 5.34128 0.319680 0.328867 0.307661
3.17110 8.45446 3.99044 -0.130022 0.022556 0.008709
3.84381 8.45453 6.50590 -0.218203 0.178529 -0.003222
1.54444 7.38995 5.78150 0.450731 0.255226 -0.196183
2.13464 4.60124 5.92354 0.045435 -0.358426 -0.358889
3.65509 2.61832 6.20447 -0.406636 0.259273 -0.444039
5.17512 6.42344 4.92258 0.296697 0.316133 -0.018979
2.28534 3.03779 3.92434 0.147992 -0.042749 0.694190
4.39663 4.21581 4.20618 -0.570219 -0.097188 -0.036263
5.90650 3.06674 5.19258 0.588768 -0.278367 0.039710
-----------------------------------------------------------------------------------
total drift: 0.011164 0.018791 0.002570
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9332660697 eV
energy without entropy= -58.9176568112 energy(sigma->0) = -58.92806298
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.636 0.942 0.487 2.066
2 0.601 0.902 0.501 2.004
3 1.084 1.832 0.028 2.944
4 1.477 3.742 0.006 5.226
5 1.477 3.740 0.006 5.223
6 1.477 3.738 0.006 5.221
7 1.476 3.744 0.006 5.226
8 1.477 3.739 0.006 5.222
9 1.497 3.632 0.015 5.143
10 1.475 3.743 0.006 5.223
11 1.488 3.708 0.006 5.202
12 1.496 3.563 0.000 5.060
--------------------------------------------------
tot 15.66 37.03 1.07 53.76
total amount of memory used by VASP MPI-rank0 241673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1625. 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): 202.712
User time (sec): 201.072
System time (sec): 1.640
Elapsed time (sec): 203.084
Maximum memory used (kb): 916604.
Average memory used (kb): N/A
Minor page faults: 205104
Major page faults: 0
Voluntary context switches: 4176