./iterations/neb0_image05_iter76_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 03:16:49
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 0.768 0.543- 6 1.57 4 1.58 5 1.58 3 1.82
2 0.305 0.365 0.504- 8 1.58 10 1.59 11 1.59 7 1.61
3 0.403 0.615 0.551- 9 1.36 1 1.82
4 0.317 0.833 0.400- 1 1.58
5 0.375 0.856 0.655- 1 1.58
6 0.154 0.743 0.577- 1 1.57
7 0.206 0.470 0.576- 2 1.61
8 0.362 0.273 0.619- 2 1.58
9 0.524 0.648 0.499- 3 1.36
10 0.209 0.293 0.401- 2 1.59
11 0.424 0.415 0.412- 2 1.59
12 0.640 0.295 0.510-
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)
0.305182500 0.768322070 0.542915690
0.304628670 0.365347120 0.504166610
0.403078410 0.614907610 0.551219770
0.317141840 0.833152900 0.399510400
0.374605540 0.855563760 0.654967620
0.153936660 0.743149960 0.577368690
0.205939250 0.469779260 0.576003550
0.361646110 0.272678230 0.619360090
0.524357000 0.647611300 0.499258540
0.209311690 0.292525290 0.400514350
0.424470300 0.414788460 0.411641860
0.640105750 0.294925860 0.510343560
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)
0.30518250 0.76832207 0.54291569
0.30462867 0.36534712 0.50416661
0.40307841 0.61490761 0.55121977
0.31714184 0.83315290 0.39951040
0.37460554 0.85556376 0.65496762
0.15393666 0.74314996 0.57736869
0.20593925 0.46977926 0.57600355
0.36164611 0.27267823 0.61936009
0.52435700 0.64761130 0.49925854
0.20931169 0.29252529 0.40051435
0.42447030 0.41478846 0.41164186
0.64010575 0.29492586 0.51034356
position of ions in cartesian coordinates (Angst):
3.05182500 7.68322070 5.42915690
3.04628670 3.65347120 5.04166610
4.03078410 6.14907610 5.51219770
3.17141840 8.33152900 3.99510400
3.74605540 8.55563760 6.54967620
1.53936660 7.43149960 5.77368690
2.05939250 4.69779260 5.76003550
3.61646110 2.72678230 6.19360090
5.24357000 6.47611300 4.99258540
2.09311690 2.92525290 4.00514350
4.24470300 4.14788460 4.11641860
6.40105750 2.94925860 5.10343560
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2264
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7866807E+03 (-0.2594539E+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 = 1471.62325249
-Hartree energ DENC = -6972.65149742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62160891
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01114440
eigenvalues EBANDS = -459.73766420
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.68071284 eV
energy without entropy = 786.66956844 energy(sigma->0) = 786.67699804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6874966E+03 (-0.6719065E+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 = 1471.62325249
-Hartree energ DENC = -6972.65149742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62160891
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01323159
eigenvalues EBANDS = -1147.20993274
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.18406831 eV
energy without entropy = 99.19729990 energy(sigma->0) = 99.18847884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 841
total energy-change (2. order) :-0.1611522E+03 (-0.1605724E+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 = 1471.62325249
-Hartree energ DENC = -6972.65149742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62160891
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00321499
eigenvalues EBANDS = -1308.37861223
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.96816460 eV
energy without entropy = -61.97137959 energy(sigma->0) = -61.96923627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4375346E+01 (-0.4360227E+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 = 1471.62325249
-Hartree energ DENC = -6972.65149742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62160891
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01166267
eigenvalues EBANDS = -1312.76240573
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.34351043 eV
energy without entropy = -66.35517310 energy(sigma->0) = -66.34739799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.8470992E-01 (-0.8458418E-01)
number of electron 75.9999920 magnetization
augmentation part 12.0774967 magnetization
Broyden mixing:
rms(total) = 0.20702E+01 rms(broyden)= 0.20662E+01
rms(prec ) = 0.25541E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -6972.65149742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62160891
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -1312.84704923
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.42822035 eV
energy without entropy = -66.43981660 energy(sigma->0) = -66.43208576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.1857609E+01 (-0.9498896E+01)
number of electron 75.9999930 magnetization
augmentation part 10.9941271 magnetization
Broyden mixing:
rms(total) = 0.19988E+01 rms(broyden)= 0.19952E+01
rms(prec ) = 0.26651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5256
0.5256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7071.68779794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58362631
PAW double counting = 6544.68716536 -6559.62478257
entropy T*S EENTRO = -0.14553753
eigenvalues EBANDS = -1215.73904173
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.57061183 eV
energy without entropy = -64.42507430 energy(sigma->0) = -64.52209932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.3396795E+01 (-0.3702849E+01)
number of electron 75.9999930 magnetization
augmentation part 11.2980457 magnetization
Broyden mixing:
rms(total) = 0.10665E+01 rms(broyden)= 0.10623E+01
rms(prec ) = 0.14520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
1.3531 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7071.71173651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27088821
PAW double counting = 7037.31798359 -7051.26023412
entropy T*S EENTRO = 0.01159695
eigenvalues EBANDS = -1213.15807135
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.17381694 eV
energy without entropy = -61.18541389 energy(sigma->0) = -61.17768259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) : 0.1761108E+01 (-0.1509916E+00)
number of electron 75.9999934 magnetization
augmentation part 11.1104620 magnetization
Broyden mixing:
rms(total) = 0.50039E+00 rms(broyden)= 0.49854E+00
rms(prec ) = 0.62899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
1.7503 1.0299 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7081.01739129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10135116
PAW double counting = 8118.12976131 -8131.31566935
entropy T*S EENTRO = -0.13338236
eigenvalues EBANDS = -1203.53313446
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41270870 eV
energy without entropy = -59.27932634 energy(sigma->0) = -59.36824792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6250778E+00 (-0.2833656E+00)
number of electron 75.9999929 magnetization
augmentation part 11.2534530 magnetization
Broyden mixing:
rms(total) = 0.73236E+00 rms(broyden)= 0.73064E+00
rms(prec ) = 0.11430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
2.1761 0.8823 0.8823 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7083.70336957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25352247
PAW double counting = 8818.16093967 -8830.59766652
entropy T*S EENTRO = 0.01884170
eigenvalues EBANDS = -1202.52581058
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03778655 eV
energy without entropy = -60.05662826 energy(sigma->0) = -60.04406712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1068867E+00 (-0.9603387E+00)
number of electron 75.9999924 magnetization
augmentation part 11.0160224 magnetization
Broyden mixing:
rms(total) = 0.13038E+01 rms(broyden)= 0.12979E+01
rms(prec ) = 0.19355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
2.1203 0.9723 0.7402 0.2976 0.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7085.63066685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53913734
PAW double counting = 9092.07609433 -9104.30382314
entropy T*S EENTRO = -0.11619159
eigenvalues EBANDS = -1200.85120618
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.93089981 eV
energy without entropy = -59.81470822 energy(sigma->0) = -59.89216928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.5148258E+00 (-0.4916337E+00)
number of electron 75.9999928 magnetization
augmentation part 11.2424662 magnetization
Broyden mixing:
rms(total) = 0.70723E+00 rms(broyden)= 0.69952E+00
rms(prec ) = 0.11041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8803
2.1879 1.0652 0.7603 0.7603 0.3225 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7085.76797177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52886078
PAW double counting = 9039.01295056 -9051.26475491
entropy T*S EENTRO = 0.07377221
eigenvalues EBANDS = -1200.35468720
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41607404 eV
energy without entropy = -59.48984625 energy(sigma->0) = -59.44066477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 833
total energy-change (2. order) :-0.1428210E+00 (-0.2671766E+00)
number of electron 75.9999937 magnetization
augmentation part 11.0250460 magnetization
Broyden mixing:
rms(total) = 0.11533E+01 rms(broyden)= 0.11494E+01
rms(prec ) = 0.17698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
2.3955 1.3083 1.0419 0.4724 0.4724 0.3059 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7085.62421678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52061635
PAW double counting = 9073.27076885 -9085.46694869
entropy T*S EENTRO = -0.13487401
eigenvalues EBANDS = -1200.47999703
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55889502 eV
energy without entropy = -59.42402101 energy(sigma->0) = -59.51393702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) : 0.1979756E+00 (-0.1587442E+00)
number of electron 75.9999928 magnetization
augmentation part 11.1886897 magnetization
Broyden mixing:
rms(total) = 0.32947E+00 rms(broyden)= 0.32187E+00
rms(prec ) = 0.50251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8554
2.3933 1.5113 1.0211 0.5452 0.5452 0.3183 0.3608 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7087.35170312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61293528
PAW double counting = 9112.84454032 -9124.99934198
entropy T*S EENTRO = -0.03998631
eigenvalues EBANDS = -1198.78311987
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36091941 eV
energy without entropy = -59.32093310 energy(sigma->0) = -59.34759064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1213317E+00 (-0.3526685E-02)
number of electron 75.9999929 magnetization
augmentation part 11.2294473 magnetization
Broyden mixing:
rms(total) = 0.63123E+00 rms(broyden)= 0.63043E+00
rms(prec ) = 0.98707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
2.4736 1.9467 0.9812 0.7640 0.4736 0.4736 0.4858 0.3095 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7087.25620298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56418554
PAW double counting = 9086.18534198 -9098.32364791
entropy T*S EENTRO = 0.04296071
eigenvalues EBANDS = -1199.05064468
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48225107 eV
energy without entropy = -59.52521178 energy(sigma->0) = -59.49657130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) : 0.9051393E-01 (-0.2590231E-02)
number of electron 75.9999930 magnetization
augmentation part 11.1844701 magnetization
Broyden mixing:
rms(total) = 0.25706E+00 rms(broyden)= 0.25652E+00
rms(prec ) = 0.40407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
2.5750 2.1289 1.0236 0.8644 0.8644 0.4753 0.4753 0.3108 0.4096 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7087.12541751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58588441
PAW double counting = 9074.33771941 -9086.46517391
entropy T*S EENTRO = -0.05650196
eigenvalues EBANDS = -1199.02400386
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39173714 eV
energy without entropy = -59.33523518 energy(sigma->0) = -59.37290315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.1142452E-01 (-0.1866833E-02)
number of electron 75.9999932 magnetization
augmentation part 11.1464151 magnetization
Broyden mixing:
rms(total) = 0.82061E-01 rms(broyden)= 0.78918E-01
rms(prec ) = 0.11036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
2.7282 2.2206 1.2416 1.0170 0.8268 0.8268 0.4677 0.4677 0.3104 0.4062
0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.99354412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57851392
PAW double counting = 9061.04126834 -9073.16065452
entropy T*S EENTRO = -0.11109903
eigenvalues EBANDS = -1199.11340254
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40316166 eV
energy without entropy = -59.29206263 energy(sigma->0) = -59.36612865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.1395435E-01 (-0.7729300E-03)
number of electron 75.9999931 magnetization
augmentation part 11.1678084 magnetization
Broyden mixing:
rms(total) = 0.11443E+00 rms(broyden)= 0.11421E+00
rms(prec ) = 0.17813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
2.8711 2.2290 1.7175 0.9759 0.7589 0.7307 0.7307 0.4696 0.4696 0.3105
0.4042 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.89818430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56332619
PAW double counting = 9060.43697618 -9072.55395903
entropy T*S EENTRO = -0.08456469
eigenvalues EBANDS = -1199.23646664
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41711601 eV
energy without entropy = -59.33255132 energy(sigma->0) = -59.38892778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 841
total energy-change (2. order) :-0.3687994E-03 (-0.2109630E-03)
number of electron 75.9999931 magnetization
augmentation part 11.1573934 magnetization
Broyden mixing:
rms(total) = 0.30551E-01 rms(broyden)= 0.30238E-01
rms(prec ) = 0.46279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
3.4426 2.3824 2.3824 1.0172 1.0172 0.8832 0.8832 0.4693 0.4693 0.1476
0.3104 0.3993 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.79331145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56102333
PAW double counting = 9062.73437116 -9074.85517507
entropy T*S EENTRO = -0.09838184
eigenvalues EBANDS = -1199.32176721
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41748481 eV
energy without entropy = -59.31910297 energy(sigma->0) = -59.38469087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.3256539E-02 (-0.4477891E-04)
number of electron 75.9999931 magnetization
augmentation part 11.1535960 magnetization
Broyden mixing:
rms(total) = 0.42048E-02 rms(broyden)= 0.30719E-02
rms(prec ) = 0.52483E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
3.8988 2.4630 2.4630 0.9530 0.9530 1.0541 1.0541 0.8574 0.4692 0.4692
0.1476 0.3105 0.4065 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.73228265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55795119
PAW double counting = 9065.88745855 -9078.01270898
entropy T*S EENTRO = -0.10275947
eigenvalues EBANDS = -1199.37415627
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42074135 eV
energy without entropy = -59.31798188 energy(sigma->0) = -59.38648819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 833
total energy-change (2. order) :-0.1849048E-02 (-0.7365797E-04)
number of electron 75.9999931 magnetization
augmentation part 11.1608256 magnetization
Broyden mixing:
rms(total) = 0.61011E-01 rms(broyden)= 0.60932E-01
rms(prec ) = 0.94666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
5.1031 2.6717 2.1982 1.8303 0.9850 0.9850 0.8573 0.8573 0.7919 0.4690
0.4690 0.1476 0.3105 0.4056 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.71448563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55459837
PAW double counting = 9069.17703492 -9081.30363451
entropy T*S EENTRO = -0.09335123
eigenvalues EBANDS = -1199.39850859
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42259040 eV
energy without entropy = -59.32923917 energy(sigma->0) = -59.39147332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.1849805E-04 (-0.2493132E-03)
number of electron 75.9999931 magnetization
augmentation part 11.1475955 magnetization
Broyden mixing:
rms(total) = 0.51683E-01 rms(broyden)= 0.51340E-01
rms(prec ) = 0.79996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
5.4163 2.7486 2.0871 2.0540 0.8870 0.8870 0.9600 0.9600 0.8625 0.4691
0.4691 0.1476 0.3105 0.4306 0.4054 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.65759505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55359918
PAW double counting = 9069.42893576 -9081.55585376
entropy T*S EENTRO = -0.10991611
eigenvalues EBANDS = -1199.43749820
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42257190 eV
energy without entropy = -59.31265579 energy(sigma->0) = -59.38593320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 782
total energy-change (2. order) :-0.2324572E-03 (-0.2638693E-04)
number of electron 75.9999931 magnetization
augmentation part 11.1511165 magnetization
Broyden mixing:
rms(total) = 0.21912E-01 rms(broyden)= 0.21891E-01
rms(prec ) = 0.34001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
5.7692 2.9220 2.3383 1.9375 0.9998 0.9998 0.9176 0.9176 0.8616 0.8616
0.4690 0.4690 0.1476 0.3105 0.4055 0.3707 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.66756279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55275256
PAW double counting = 9069.78032857 -9081.90742092
entropy T*S EENTRO = -0.10575411
eigenvalues EBANDS = -1199.43090394
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42280436 eV
energy without entropy = -59.31705024 energy(sigma->0) = -59.38755299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1471523E-03 (-0.2031206E-04)
number of electron 75.9999931 magnetization
augmentation part 11.1547733 magnetization
Broyden mixing:
rms(total) = 0.99952E-02 rms(broyden)= 0.98007E-02
rms(prec ) = 0.14697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
6.1682 3.0994 2.4817 2.0724 1.2088 1.2088 1.0313 0.9241 0.9241 0.4690
0.4690 0.7596 0.6634 0.1476 0.3105 0.4051 0.3668 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.67919798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55251994
PAW double counting = 9069.86073484 -9081.98770646
entropy T*S EENTRO = -0.10126913
eigenvalues EBANDS = -1199.42378899
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42295151 eV
energy without entropy = -59.32168238 energy(sigma->0) = -59.38919513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.2769030E-03 (-0.2545501E-05)
number of electron 75.9999931 magnetization
augmentation part 11.1549203 magnetization
Broyden mixing:
rms(total) = 0.10080E-01 rms(broyden)= 0.10062E-01
rms(prec ) = 0.15677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
6.6323 3.3066 2.5454 2.2878 1.6491 1.0243 1.0243 0.8554 0.8554 0.8147
0.8147 0.7060 0.4690 0.4690 0.1476 0.3105 0.4053 0.3666 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.67910144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55239331
PAW double counting = 9069.22469804 -9081.35130608
entropy T*S EENTRO = -0.10115346
eigenvalues EBANDS = -1199.42451506
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42322841 eV
energy without entropy = -59.32207495 energy(sigma->0) = -59.38951059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.8813126E-04 (-0.5228813E-05)
number of electron 75.9999931 magnetization
augmentation part 11.1531502 magnetization
Broyden mixing:
rms(total) = 0.51188E-02 rms(broyden)= 0.50423E-02
rms(prec ) = 0.76530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
7.0372 3.5019 2.5520 2.3429 1.7388 0.9508 0.9508 0.9998 0.9998 0.8612
0.7705 0.7705 0.4690 0.4690 0.1476 0.3105 0.4049 0.3724 0.3688 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.67988898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55270366
PAW double counting = 9068.86517881 -9080.99160131
entropy T*S EENTRO = -0.10335719
eigenvalues EBANDS = -1199.42210781
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42331654 eV
energy without entropy = -59.31995935 energy(sigma->0) = -59.38886415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4002564E-04 (-0.4296949E-06)
number of electron 75.9999931 magnetization
augmentation part 11.1533720 magnetization
Broyden mixing:
rms(total) = 0.31066E-02 rms(broyden)= 0.31046E-02
rms(prec ) = 0.46905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
7.3391 3.6250 2.6394 2.2935 1.8778 0.9871 0.9871 1.0003 1.0003 0.9432
0.9432 0.7619 0.7619 0.4690 0.4690 0.1476 0.3105 0.4053 0.3671 0.3495
0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.68190902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55269866
PAW double counting = 9068.89989235 -9081.02627777
entropy T*S EENTRO = -0.10307704
eigenvalues EBANDS = -1199.42044002
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42335657 eV
energy without entropy = -59.32027953 energy(sigma->0) = -59.38899756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.1312614E-04 (-0.3319625E-06)
number of electron 75.9999931 magnetization
augmentation part 11.1537628 magnetization
Broyden mixing:
rms(total) = 0.49984E-03 rms(broyden)= 0.44657E-03
rms(prec ) = 0.70222E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
7.5169 3.9644 2.8181 2.3019 2.0126 1.2244 1.2244 0.9850 0.9850 1.0022
0.8543 0.8543 0.7848 0.7848 0.4690 0.4690 0.1476 0.3105 0.4054 0.3670
0.3494 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.68397108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55269931
PAW double counting = 9068.94577356 -9081.07214048
entropy T*S EENTRO = -0.10257764
eigenvalues EBANDS = -1199.41890965
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42336970 eV
energy without entropy = -59.32079205 energy(sigma->0) = -59.38917715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1799211E-04 (-0.1039357E-06)
number of electron 75.9999931 magnetization
augmentation part 11.1535976 magnetization
Broyden mixing:
rms(total) = 0.91065E-03 rms(broyden)= 0.90894E-03
rms(prec ) = 0.14176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
7.6806 4.2740 2.7477 2.3027 2.1890 1.7582 1.0763 1.0763 0.9716 0.9716
0.9515 0.8680 0.8680 0.7665 0.7665 0.4690 0.4690 0.1476 0.3105 0.4054
0.3670 0.3494 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.68511750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55272298
PAW double counting = 9068.89215321 -9081.01847649
entropy T*S EENTRO = -0.10277632
eigenvalues EBANDS = -1199.41764985
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42338769 eV
energy without entropy = -59.32061137 energy(sigma->0) = -59.38912891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.5367291E-05 (-0.6256382E-07)
number of electron 75.9999931 magnetization
augmentation part 11.1535976 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1471.62325249
-Hartree energ DENC = -7086.68589615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55266249
PAW double counting = 9068.88175917 -9081.00807431
entropy T*S EENTRO = -0.10256963
eigenvalues EBANDS = -1199.41703089
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42339305 eV
energy without entropy = -59.32082342 energy(sigma->0) = -59.38920318
--------------------------------------------------------------------------------------------------------
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 -96.4772 2 -96.0004 3 -76.9192 4 -86.5072 5 -86.4971
6 -86.5079 7 -85.9085 8 -85.6489 9 -88.3234 10 -85.5353
11 -85.8596 12 -83.3433
E-fermi : -7.1093 XC(G=0): -2.2532 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0341 2.00000
2 -31.1508 2.00000
3 -30.5992 2.00000
4 -30.4802 2.00000
5 -30.4747 2.00000
6 -29.8822 2.00000
7 -29.6482 2.00000
8 -29.5196 2.00000
9 -25.8905 2.00000
10 -20.7982 2.00000
11 -15.1581 2.00000
12 -14.1294 2.00000
13 -13.7843 2.00000
14 -13.3006 2.00000
15 -13.0544 2.00000
16 -12.6791 2.00000
17 -12.5686 2.00000
18 -12.3434 2.00000
19 -12.1459 2.00000
20 -11.9553 2.00000
21 -11.4675 2.00000
22 -11.3698 2.00000
23 -11.3418 2.00000
24 -10.8502 2.00000
25 -10.8339 2.00000
26 -10.7755 2.00000
27 -10.6353 2.00000
28 -10.5755 2.00000
29 -10.4981 2.00000
30 -10.4131 2.00000
31 -10.3292 2.00000
32 -9.6708 2.00000
33 -9.5454 2.00000
34 -9.4329 2.00000
35 -7.7368 2.00008
36 -7.2232 1.81172
37 -7.2131 1.76056
38 -7.2110 1.74952
39 -7.0665 0.64694
40 -1.5183 0.00000
41 -1.0037 0.00000
42 0.1637 0.00000
43 0.8583 0.00000
44 1.0691 0.00000
45 1.2086 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0353 2.00000
2 -31.1525 2.00000
3 -30.6007 2.00000
4 -30.4814 2.00000
5 -30.4757 2.00000
6 -29.8837 2.00000
7 -29.6492 2.00000
8 -29.5209 2.00000
9 -25.8919 2.00000
10 -20.7986 2.00000
11 -15.1587 2.00000
12 -14.1299 2.00000
13 -13.7853 2.00000
14 -13.3016 2.00000
15 -13.0555 2.00000
16 -12.6799 2.00000
17 -12.5701 2.00000
18 -12.3443 2.00000
19 -12.1468 2.00000
20 -11.9564 2.00000
21 -11.4688 2.00000
22 -11.3712 2.00000
23 -11.3434 2.00000
24 -10.8518 2.00000
25 -10.8351 2.00000
26 -10.7765 2.00000
27 -10.6368 2.00000
28 -10.5771 2.00000
29 -10.4994 2.00000
30 -10.4146 2.00000
31 -10.3305 2.00000
32 -9.6726 2.00000
33 -9.5470 2.00000
34 -9.4347 2.00000
35 -7.7384 2.00008
36 -7.2250 1.82008
37 -7.2149 1.76985
38 -7.2125 1.75745
39 -7.0684 0.66151
40 -1.5375 0.00000
41 -0.9564 0.00000
42 0.1924 0.00000
43 0.7378 0.00000
44 0.9082 0.00000
45 1.3764 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0354 2.00000
2 -31.1521 2.00000
3 -30.6002 2.00000
4 -30.4816 2.00000
5 -30.4758 2.00000
6 -29.8836 2.00000
7 -29.6496 2.00000
8 -29.5214 2.00000
9 -25.8919 2.00000
10 -20.7985 2.00000
11 -15.1588 2.00000
12 -14.1302 2.00000
13 -13.7850 2.00000
14 -13.3018 2.00000
15 -13.0554 2.00000
16 -12.6801 2.00000
17 -12.5706 2.00000
18 -12.3442 2.00000
19 -12.1472 2.00000
20 -11.9570 2.00000
21 -11.4654 2.00000
22 -11.3703 2.00000
23 -11.3443 2.00000
24 -10.8524 2.00000
25 -10.8363 2.00000
26 -10.7761 2.00000
27 -10.6366 2.00000
28 -10.5761 2.00000
29 -10.5035 2.00000
30 -10.4112 2.00000
31 -10.3305 2.00000
32 -9.6723 2.00000
33 -9.5481 2.00000
34 -9.4344 2.00000
35 -7.7396 2.00008
36 -7.2249 1.81967
37 -7.2147 1.76881
38 -7.2126 1.75770
39 -7.0686 0.66320
40 -1.5131 0.00000
41 -0.8126 0.00000
42 -0.3240 0.00000
43 1.1095 0.00000
44 1.2318 0.00000
45 1.4501 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0353 2.00000
2 -31.1521 2.00000
3 -30.6006 2.00000
4 -30.4815 2.00000
5 -30.4759 2.00000
6 -29.8837 2.00000
7 -29.6493 2.00000
8 -29.5210 2.00000
9 -25.8919 2.00000
10 -20.7985 2.00000
11 -15.1588 2.00000
12 -14.1300 2.00000
13 -13.7852 2.00000
14 -13.3015 2.00000
15 -13.0557 2.00000
16 -12.6800 2.00000
17 -12.5700 2.00000
18 -12.3445 2.00000
19 -12.1469 2.00000
20 -11.9562 2.00000
21 -11.4687 2.00000
22 -11.3709 2.00000
23 -11.3433 2.00000
24 -10.8518 2.00000
25 -10.8350 2.00000
26 -10.7768 2.00000
27 -10.6364 2.00000
28 -10.5773 2.00000
29 -10.4995 2.00000
30 -10.4145 2.00000
31 -10.3308 2.00000
32 -9.6725 2.00000
33 -9.5472 2.00000
34 -9.4344 2.00000
35 -7.7384 2.00008
36 -7.2248 1.81928
37 -7.2147 1.76878
38 -7.2126 1.75803
39 -7.0687 0.66394
40 -1.5201 0.00000
41 -0.9617 0.00000
42 0.1861 0.00000
43 0.5537 0.00000
44 1.0849 0.00000
45 1.3519 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.0353 2.00000
2 -31.1521 2.00000
3 -30.6009 2.00000
4 -30.4815 2.00000
5 -30.4757 2.00000
6 -29.8832 2.00000
7 -29.6495 2.00000
8 -29.5208 2.00000
9 -25.8918 2.00000
10 -20.7985 2.00000
11 -15.1589 2.00000
12 -14.1301 2.00000
13 -13.7848 2.00000
14 -13.3018 2.00000
15 -13.0553 2.00000
16 -12.6799 2.00000
17 -12.5702 2.00000
18 -12.3440 2.00000
19 -12.1471 2.00000
20 -11.9570 2.00000
21 -11.4650 2.00000
22 -11.3705 2.00000
23 -11.3445 2.00000
24 -10.8526 2.00000
25 -10.8359 2.00000
26 -10.7759 2.00000
27 -10.6373 2.00000
28 -10.5764 2.00000
29 -10.5035 2.00000
30 -10.4117 2.00000
31 -10.3303 2.00000
32 -9.6717 2.00000
33 -9.5475 2.00000
34 -9.4344 2.00000
35 -7.7391 2.00008
36 -7.2251 1.82063
37 -7.2148 1.76958
38 -7.2124 1.75683
39 -7.0682 0.65962
40 -1.5282 0.00000
41 -0.7717 0.00000
42 -0.2729 0.00000
43 0.9953 0.00000
44 1.1638 0.00000
45 1.2284 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.0352 2.00000
2 -31.1520 2.00000
3 -30.6009 2.00000
4 -30.4815 2.00000
5 -30.4758 2.00000
6 -29.8832 2.00000
7 -29.6492 2.00000
8 -29.5211 2.00000
9 -25.8919 2.00000
10 -20.7985 2.00000
11 -15.1588 2.00000
12 -14.1302 2.00000
13 -13.7849 2.00000
14 -13.3016 2.00000
15 -13.0554 2.00000
16 -12.6797 2.00000
17 -12.5705 2.00000
18 -12.3443 2.00000
19 -12.1472 2.00000
20 -11.9568 2.00000
21 -11.4650 2.00000
22 -11.3704 2.00000
23 -11.3443 2.00000
24 -10.8529 2.00000
25 -10.8357 2.00000
26 -10.7761 2.00000
27 -10.6372 2.00000
28 -10.5763 2.00000
29 -10.5035 2.00000
30 -10.4117 2.00000
31 -10.3304 2.00000
32 -9.6719 2.00000
33 -9.5474 2.00000
34 -9.4339 2.00000
35 -7.7394 2.00008
36 -7.2249 1.81973
37 -7.2146 1.76834
38 -7.2124 1.75699
39 -7.0683 0.66100
40 -1.5125 0.00000
41 -0.7734 0.00000
42 -0.2755 0.00000
43 0.7573 0.00000
44 1.1113 0.00000
45 1.5094 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.0352 2.00000
2 -31.1524 2.00000
3 -30.6010 2.00000
4 -30.4814 2.00000
5 -30.4757 2.00000
6 -29.8833 2.00000
7 -29.6492 2.00000
8 -29.5208 2.00000
9 -25.8918 2.00000
10 -20.7986 2.00000
11 -15.1586 2.00000
12 -14.1298 2.00000
13 -13.7851 2.00000
14 -13.3015 2.00000
15 -13.0555 2.00000
16 -12.6800 2.00000
17 -12.5697 2.00000
18 -12.3442 2.00000
19 -12.1469 2.00000
20 -11.9565 2.00000
21 -11.4689 2.00000
22 -11.3709 2.00000
23 -11.3431 2.00000
24 -10.8516 2.00000
25 -10.8348 2.00000
26 -10.7768 2.00000
27 -10.6368 2.00000
28 -10.5772 2.00000
29 -10.4994 2.00000
30 -10.4149 2.00000
31 -10.3309 2.00000
32 -9.6725 2.00000
33 -9.5470 2.00000
34 -9.4344 2.00000
35 -7.7385 2.00008
36 -7.2251 1.82038
37 -7.2148 1.76943
38 -7.2126 1.75797
39 -7.0687 0.66350
40 -1.5351 0.00000
41 -0.9180 0.00000
42 0.2143 0.00000
43 0.6503 0.00000
44 0.9245 0.00000
45 1.1951 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.0343 2.00000
2 -31.1513 2.00000
3 -30.5998 2.00000
4 -30.4804 2.00000
5 -30.4745 2.00000
6 -29.8822 2.00000
7 -29.6484 2.00000
8 -29.5199 2.00000
9 -25.8907 2.00000
10 -20.7982 2.00000
11 -15.1584 2.00000
12 -14.1297 2.00000
13 -13.7841 2.00000
14 -13.3010 2.00000
15 -13.0542 2.00000
16 -12.6789 2.00000
17 -12.5696 2.00000
18 -12.3434 2.00000
19 -12.1464 2.00000
20 -11.9562 2.00000
21 -11.4641 2.00000
22 -11.3695 2.00000
23 -11.3436 2.00000
24 -10.8515 2.00000
25 -10.8350 2.00000
26 -10.7753 2.00000
27 -10.6363 2.00000
28 -10.5749 2.00000
29 -10.5026 2.00000
30 -10.4105 2.00000
31 -10.3291 2.00000
32 -9.6707 2.00000
33 -9.5464 2.00000
34 -9.4329 2.00000
35 -7.7384 2.00008
36 -7.2240 1.81514
37 -7.2136 1.76313
38 -7.2112 1.75021
39 -7.0669 0.64981
40 -1.5244 0.00000
41 -0.7360 0.00000
42 -0.2297 0.00000
43 0.8416 0.00000
44 1.1968 0.00000
45 1.2863 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
19.942 27.832 0.003 0.000 -0.004 0.006 0.000 -0.007
27.832 38.849 0.004 0.000 -0.005 0.008 0.000 -0.010
0.003 0.004 4.393 -0.000 0.002 8.198 -0.001 0.004
0.000 0.000 -0.000 4.396 -0.000 -0.001 8.203 -0.000
-0.004 -0.005 0.002 -0.000 4.395 0.004 -0.000 8.202
0.006 0.008 8.198 -0.001 0.004 15.309 -0.001 0.007
0.000 0.000 -0.001 8.203 -0.000 -0.001 15.318 -0.000
-0.007 -0.010 0.004 -0.000 8.202 0.007 -0.000 15.316
total augmentation occupancy for first ion, spin component: 1
12.999 -7.080 1.272 0.131 -0.728 -0.521 -0.050 0.295
-7.080 4.107 -0.881 -0.085 0.517 0.335 0.030 -0.194
1.272 -0.881 4.872 -0.109 0.648 -1.541 0.046 -0.298
0.131 -0.085 -0.109 6.591 0.112 0.047 -2.278 -0.044
-0.728 0.517 0.648 0.112 6.320 -0.299 -0.044 -2.147
-0.521 0.335 -1.541 0.047 -0.299 0.518 -0.018 0.127
-0.050 0.030 0.046 -2.278 -0.044 -0.018 0.823 0.017
0.295 -0.194 -0.298 -0.044 -2.147 0.127 0.017 0.766
------------------------ 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 557.46231 2477.63661 -1563.48024 -4.68532 139.42418 -187.01973
Hartree 2326.83909 4295.42533 464.39598 -50.13325 127.70719 -112.77966
E(xc) -407.15313 -407.68499 -407.98748 0.20729 -0.04405 -0.34714
Local -3951.53894 -7888.61143 13.44949 68.09160 -266.03456 287.51592
n-local -301.38387 -309.89678 -300.78507 0.27058 1.31604 0.01427
augment 148.48288 154.41806 149.96777 -1.44405 -0.08300 1.26988
Kinetic 1596.61384 1649.92538 1612.96470 -10.84447 -1.79342 11.37588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5991863 -8.7091919 -11.3962150 1.4623950 0.4923812 0.0294299
in kB -16.9817761 -13.9536698 -18.2587573 2.3430161 0.7888820 0.0471519
external PRESSURE = -16.3980677 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
-----------------------------------------------------------------------------------------------
0.231E+02 -.324E+02 -.106E+02 -.222E+02 0.319E+02 0.107E+02 -.845E+00 0.714E+00 -.654E-01 0.285E-02 -.409E-02 0.158E-03
0.351E+02 0.529E+02 0.107E+01 -.362E+02 -.556E+02 -.208E+01 0.974E+00 0.237E+01 0.114E+01 -.838E-03 0.331E-02 0.126E-03
0.325E+02 0.340E+02 -.139E+03 -.485E+02 -.608E+02 0.156E+03 0.162E+02 0.269E+02 -.164E+02 -.238E-03 0.293E-02 -.119E-02
0.219E+02 -.186E+03 0.351E+03 -.182E+02 0.207E+03 -.397E+03 -.359E+01 -.212E+02 0.464E+02 0.166E-02 -.484E-02 0.238E-02
-.119E+03 -.215E+03 -.303E+03 0.142E+03 0.243E+03 0.339E+03 -.224E+02 -.280E+02 -.361E+02 0.539E-03 -.665E-02 -.201E-02
0.383E+03 -.671E+02 -.102E+03 -.433E+03 0.587E+02 0.113E+03 0.503E+02 0.830E+01 -.113E+02 0.506E-02 -.227E-02 -.549E-03
0.317E+03 -.317E+02 -.187E+03 -.348E+03 0.600E+02 0.209E+03 0.307E+02 -.285E+02 -.222E+02 0.438E-02 0.515E-02 -.103E-02
-.621E+02 0.234E+03 -.305E+03 0.814E+02 -.263E+03 0.342E+03 -.195E+02 0.293E+02 -.369E+02 -.431E-02 0.220E-02 0.118E-02
-.454E+03 -.112E+03 0.100E+03 0.502E+03 0.119E+03 -.119E+03 -.479E+02 -.734E+01 0.191E+02 -.135E-01 -.141E-04 0.470E-02
0.264E+03 0.199E+03 0.274E+03 -.294E+03 -.221E+03 -.306E+03 0.300E+02 0.221E+02 0.331E+02 0.100E-03 0.185E-02 -.122E-03
-.192E+03 0.307E+02 0.323E+03 0.231E+03 -.180E+02 -.352E+03 -.388E+02 -.125E+02 0.284E+02 -.621E-02 0.985E-02 0.693E-03
-.244E+03 0.102E+03 -.704E+01 0.245E+03 -.102E+03 0.700E+01 -.843E+00 0.236E+00 0.664E-01 -.143E-02 0.192E-02 -.126E-03
-----------------------------------------------------------------------------------------------
0.575E+01 0.764E+01 -.519E+01 0.114E-12 -.568E-13 0.121E-12 -.572E+01 -.769E+01 0.522E+01 -.120E-01 0.934E-02 0.422E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05183 7.68322 5.42916 0.087017 0.270452 -0.037137
3.04629 3.65347 5.04167 -0.145545 -0.351872 0.125437
4.03078 6.14908 5.51220 0.222257 0.049790 0.294110
3.17142 8.33153 3.99510 0.064229 0.043812 -0.038607
3.74606 8.55564 6.54968 -0.041423 0.210073 0.027752
1.53937 7.43150 5.77369 -0.051691 -0.088417 0.070005
2.05939 4.69779 5.76004 0.209676 -0.128556 -0.301009
3.61646 2.72678 6.19360 -0.196359 0.038791 -0.272958
5.24357 6.47611 4.99259 0.108885 0.188366 -0.045955
2.09312 2.92525 4.00514 -0.025290 -0.357683 0.139574
4.24470 4.14788 4.11642 -0.296621 0.163721 0.010207
6.40106 2.94926 5.10344 0.064865 -0.038477 0.028580
-----------------------------------------------------------------------------------
total drift: 0.014002 -0.038716 0.033928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4233930548 eV
energy without entropy= -59.3208234227 energy(sigma->0) = -59.38920318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.952 0.497 2.086
2 0.609 0.936 0.536 2.081
3 1.085 1.821 0.028 2.934
4 1.477 3.744 0.006 5.227
5 1.477 3.741 0.006 5.225
6 1.477 3.745 0.006 5.229
7 1.476 3.745 0.006 5.227
8 1.476 3.745 0.006 5.226
9 1.497 3.627 0.015 5.139
10 1.474 3.752 0.006 5.232
11 1.479 3.738 0.006 5.223
12 1.495 3.551 0.000 5.046
--------------------------------------------------
tot 15.66 37.10 1.12 53.88
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 202.743
User time (sec): 201.588
System time (sec): 1.156
Elapsed time (sec): 202.974
Maximum memory used (kb): 922140.
Average memory used (kb): N/A
Minor page faults: 167726
Major page faults: 0
Voluntary context switches: 3884