./iterations/neb0_image06_iter64_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 02:34:55
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 0.539- 6 1.56 5 1.59 4 1.59 3 1.87
2 0.333 0.350 0.509- 10 1.60 8 1.60 7 1.64 11 1.65
3 0.418 0.620 0.552- 9 1.35 1 1.87
4 0.315 0.839 0.396- 1 1.59
5 0.376 0.852 0.653- 1 1.59
6 0.155 0.741 0.574- 1 1.56
7 0.231 0.456 0.579- 2 1.64
8 0.353 0.249 0.632- 2 1.60
9 0.533 0.661 0.493- 3 1.35
10 0.240 0.277 0.401- 2 1.60
11 0.414 0.455 0.410- 2 1.65
12 0.552 0.303 0.509-
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)
0.304714130 0.768882750 0.538568880
0.333470850 0.349860760 0.509077790
0.417607690 0.620285430 0.551769870
0.314845530 0.839453620 0.396480080
0.376364390 0.851889350 0.653210260
0.155208510 0.740677370 0.574491420
0.230552150 0.456450060 0.578589140
0.353100200 0.248944330 0.632046800
0.532580720 0.661473910 0.493365920
0.240069630 0.276964360 0.401194380
0.414210590 0.454623230 0.409665120
0.551679350 0.303246630 0.508811090
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)
0.30471413 0.76888275 0.53856888
0.33347085 0.34986076 0.50907779
0.41760769 0.62028543 0.55176987
0.31484553 0.83945362 0.39648008
0.37636439 0.85188935 0.65321026
0.15520851 0.74067737 0.57449142
0.23055215 0.45645006 0.57858914
0.35310020 0.24894433 0.63204680
0.53258072 0.66147391 0.49336592
0.24006963 0.27696436 0.40119438
0.41421059 0.45462323 0.40966512
0.55167935 0.30324663 0.50881109
position of ions in cartesian coordinates (Angst):
3.04714130 7.68882750 5.38568880
3.33470850 3.49860760 5.09077790
4.17607690 6.20285430 5.51769870
3.14845530 8.39453620 3.96480080
3.76364390 8.51889350 6.53210260
1.55208510 7.40677370 5.74491420
2.30552150 4.56450060 5.78589140
3.53100200 2.48944330 6.32046800
5.32580720 6.61473910 4.93365920
2.40069630 2.76964360 4.01194380
4.14210590 4.54623230 4.09665120
5.51679350 3.03246630 5.08811090
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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 2278
Maximum index for augmentation-charges 4056 (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) : 0.7887229E+03 (-0.2591293E+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 = 1737.24148621
-Hartree energ DENC = -7242.76578888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78933782
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00253761
eigenvalues EBANDS = -453.35859035
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.72285107 eV
energy without entropy = 788.72031346 energy(sigma->0) = 788.72200520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6885473E+03 (-0.6720128E+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 = 1737.24148621
-Hartree energ DENC = -7242.76578888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78933782
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00319116
eigenvalues EBANDS = -1141.90654526
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.17554971 eV
energy without entropy = 100.17235855 energy(sigma->0) = 100.17448599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1621450E+03 (-0.1616273E+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 = 1737.24148621
-Hartree energ DENC = -7242.76578888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78933782
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00515639
eigenvalues EBANDS = -1304.05351422
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.96945402 eV
energy without entropy = -61.97461041 energy(sigma->0) = -61.97117282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4368381E+01 (-0.4344977E+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 = 1737.24148621
-Hartree energ DENC = -7242.76578888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78933782
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162402
eigenvalues EBANDS = -1308.42836301
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.33783518 eV
energy without entropy = -66.34945920 energy(sigma->0) = -66.34170985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.7764021E-01 (-0.7754590E-01)
number of electron 76.0000012 magnetization
augmentation part 12.0729647 magnetization
Broyden mixing:
rms(total) = 0.19829E+01 rms(broyden)= 0.19793E+01
rms(prec ) = 0.24114E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7242.76578888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78933782
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1308.50597558
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.41547539 eV
energy without entropy = -66.42707177 energy(sigma->0) = -66.41934085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.4269464E+01 (-0.5378940E+01)
number of electron 76.0000024 magnetization
augmentation part 10.9651680 magnetization
Broyden mixing:
rms(total) = 0.21677E+01 rms(broyden)= 0.21596E+01
rms(prec ) = 0.28549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4604
0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7343.67515888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58955417
PAW double counting = 6450.77951475 -6465.66148919
entropy T*S EENTRO = 0.02202092
eigenvalues EBANDS = -1207.17444281
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.14601104 eV
energy without entropy = -62.16803196 energy(sigma->0) = -62.15335135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.5033083E+00 (-0.8234056E+01)
number of electron 76.0000008 magnetization
augmentation part 11.2801192 magnetization
Broyden mixing:
rms(total) = 0.10255E+01 rms(broyden)= 0.10142E+01
rms(prec ) = 0.13137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
1.2945 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7341.82396716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42486528
PAW double counting = 6838.59671725 -6852.56445138
entropy T*S EENTRO = 0.01159676
eigenvalues EBANDS = -1209.26145345
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64270272 eV
energy without entropy = -61.65429948 energy(sigma->0) = -61.64656830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 950
total energy-change (2. order) : 0.1096793E+01 (-0.1058417E+00)
number of electron 76.0000007 magnetization
augmentation part 11.2040976 magnetization
Broyden mixing:
rms(total) = 0.64615E+00 rms(broyden)= 0.64537E+00
rms(prec ) = 0.90871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
0.3371 1.0055 1.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7351.60992516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08119313
PAW double counting = 7798.01777681 -7811.16608425
entropy T*S EENTRO = 0.01159663
eigenvalues EBANDS = -1199.85445677
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54590962 eV
energy without entropy = -60.55750624 energy(sigma->0) = -60.54977516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.6900160E+00 (-0.4009651E+00)
number of electron 76.0000009 magnetization
augmentation part 11.0168719 magnetization
Broyden mixing:
rms(total) = 0.12270E+01 rms(broyden)= 0.12213E+01
rms(prec ) = 0.17887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
1.9488 1.0160 0.3281 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7355.62602962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52017411
PAW double counting = 8628.34685470 -8640.53196982
entropy T*S EENTRO = -0.09685728
eigenvalues EBANDS = -1196.44205569
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85589362 eV
energy without entropy = -59.75903634 energy(sigma->0) = -59.82360786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.1405096E+00 (-0.5514423E+00)
number of electron 76.0000007 magnetization
augmentation part 11.1798986 magnetization
Broyden mixing:
rms(total) = 0.33815E+00 rms(broyden)= 0.32391E+00
rms(prec ) = 0.51716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
2.0159 1.1426 0.8948 0.3138 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7355.66828141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51409594
PAW double counting = 8591.52731339 -8603.72103066
entropy T*S EENTRO = 0.03305475
eigenvalues EBANDS = -1196.37452608
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71538407 eV
energy without entropy = -59.74843882 energy(sigma->0) = -59.72640232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.5960811E-01 (-0.1165938E-01)
number of electron 76.0000007 magnetization
augmentation part 11.1609256 magnetization
Broyden mixing:
rms(total) = 0.20755E+00 rms(broyden)= 0.20710E+00
rms(prec ) = 0.33443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
1.8497 1.8497 0.8949 0.8949 0.3165 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.25548614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53961701
PAW double counting = 8658.80640859 -8670.86442201
entropy T*S EENTRO = 0.02740783
eigenvalues EBANDS = -1195.88329125
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65577596 eV
energy without entropy = -59.68318379 energy(sigma->0) = -59.66491190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2292431E-01 (-0.3367910E-02)
number of electron 76.0000010 magnetization
augmentation part 11.1552425 magnetization
Broyden mixing:
rms(total) = 0.11398E+00 rms(broyden)= 0.11301E+00
rms(prec ) = 0.16988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
1.8506 1.8506 0.9405 0.9405 0.6349 0.3176 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.07219008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54748653
PAW double counting = 8645.40855169 -8657.37895840
entropy T*S EENTRO = -0.01031260
eigenvalues EBANDS = -1196.10141878
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63285165 eV
energy without entropy = -59.62253904 energy(sigma->0) = -59.62941411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.3803988E-01 (-0.5096970E-02)
number of electron 76.0000006 magnetization
augmentation part 11.1832784 magnetization
Broyden mixing:
rms(total) = 0.34018E+00 rms(broyden)= 0.33948E+00
rms(prec ) = 0.51878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.4024 1.9236 1.1213 0.8373 0.8373 0.3177 0.1991 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.47014250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56327601
PAW double counting = 8641.88585425 -8653.86475401
entropy T*S EENTRO = 0.04684980
eigenvalues EBANDS = -1195.80596508
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67089152 eV
energy without entropy = -59.71774133 energy(sigma->0) = -59.68650813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6374031E-02 (-0.6314279E-01)
number of electron 76.0000018 magnetization
augmentation part 11.0802317 magnetization
Broyden mixing:
rms(total) = 0.58574E+00 rms(broyden)= 0.58048E+00
rms(prec ) = 0.82491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9538
2.3728 1.8534 1.0465 0.9697 0.9697 0.7072 0.3170 0.1988 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.93931106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62317310
PAW double counting = 8655.04386543 -8666.99862455
entropy T*S EENTRO = -0.07849824
eigenvalues EBANDS = -1195.28911217
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66451749 eV
energy without entropy = -59.58601926 energy(sigma->0) = -59.63835141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.7179288E-01 (-0.2638337E-01)
number of electron 76.0000010 magnetization
augmentation part 11.1377990 magnetization
Broyden mixing:
rms(total) = 0.83867E-01 rms(broyden)= 0.76532E-01
rms(prec ) = 0.87580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
2.3864 1.6980 1.6980 1.0270 0.8432 0.6524 0.6524 0.3167 0.2028 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.91444508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63518046
PAW double counting = 8653.94584470 -8665.90474127
entropy T*S EENTRO = -0.02370639
eigenvalues EBANDS = -1195.30484704
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.59272462 eV
energy without entropy = -59.56901823 energy(sigma->0) = -59.58482249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) :-0.4028833E-01 (-0.1776584E-02)
number of electron 76.0000009 magnetization
augmentation part 11.1539338 magnetization
Broyden mixing:
rms(total) = 0.12268E+00 rms(broyden)= 0.12110E+00
rms(prec ) = 0.18621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
2.2948 2.2948 1.4565 0.9741 0.9741 0.7754 0.7754 0.5975 0.3168 0.1989
0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.76603171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60219036
PAW double counting = 8644.56821173 -8656.53152487
entropy T*S EENTRO = -0.00275202
eigenvalues EBANDS = -1195.47709642
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63301295 eV
energy without entropy = -59.63026093 energy(sigma->0) = -59.63209561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.6906325E-02 (-0.1914068E-03)
number of electron 76.0000008 magnetization
augmentation part 11.1542721 magnetization
Broyden mixing:
rms(total) = 0.11496E+00 rms(broyden)= 0.11487E+00
rms(prec ) = 0.17455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
2.7177 2.3041 1.3339 1.3339 1.1091 0.7578 0.7578 0.7153 0.5266 0.3168
0.1997 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.56280863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58902683
PAW double counting = 8637.59287319 -8649.55466155
entropy T*S EENTRO = -0.00680439
eigenvalues EBANDS = -1195.67153473
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63991928 eV
energy without entropy = -59.63311489 energy(sigma->0) = -59.63765115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1603051E-02 (-0.5450948E-03)
number of electron 76.0000009 magnetization
augmentation part 11.1444959 magnetization
Broyden mixing:
rms(total) = 0.32449E-01 rms(broyden)= 0.31839E-01
rms(prec ) = 0.47086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.8665 2.3403 1.3820 1.0417 1.0417 1.0282 0.7337 0.7337 0.8291 0.5396
0.3168 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.44190919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58598738
PAW double counting = 8637.08631485 -8649.04606235
entropy T*S EENTRO = -0.02530420
eigenvalues EBANDS = -1195.77133272
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63831622 eV
energy without entropy = -59.61301202 energy(sigma->0) = -59.62988149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.3655715E-02 (-0.6517054E-04)
number of electron 76.0000009 magnetization
augmentation part 11.1436786 magnetization
Broyden mixing:
rms(total) = 0.19071E-01 rms(broyden)= 0.18925E-01
rms(prec ) = 0.27304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
2.8281 2.8281 1.9147 1.3958 1.3958 0.9497 0.9497 0.7934 0.7934 0.7346
0.5772 0.3168 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.32675929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57899622
PAW double counting = 8639.01734501 -8650.97408681
entropy T*S EENTRO = -0.02738717
eigenvalues EBANDS = -1195.88406988
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64197194 eV
energy without entropy = -59.61458477 energy(sigma->0) = -59.63284288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.8081081E-02 (-0.9297458E-03)
number of electron 76.0000007 magnetization
augmentation part 11.1585479 magnetization
Broyden mixing:
rms(total) = 0.15562E+00 rms(broyden)= 0.15522E+00
rms(prec ) = 0.23033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
4.4094 2.6009 2.2423 1.2395 1.2395 1.0174 0.8049 0.8049 0.8465 0.8465
0.7855 0.5663 0.3168 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.23795347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57334108
PAW double counting = 8644.40761843 -8656.36913382
entropy T*S EENTRO = 0.00320190
eigenvalues EBANDS = -1196.00111714
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65005302 eV
energy without entropy = -59.65325492 energy(sigma->0) = -59.65112032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.9274410E-02 (-0.1017911E-02)
number of electron 76.0000008 magnetization
augmentation part 11.1437014 magnetization
Broyden mixing:
rms(total) = 0.34352E-01 rms(broyden)= 0.33382E-01
rms(prec ) = 0.44232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
4.8454 2.6885 2.0996 1.2599 1.2599 1.0583 0.8965 0.8965 0.7868 0.7868
0.7825 0.3168 0.5431 0.5088 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.22067609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57845951
PAW double counting = 8645.74909057 -8657.70950256
entropy T*S EENTRO = -0.02406176
eigenvalues EBANDS = -1195.98807827
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64077861 eV
energy without entropy = -59.61671685 energy(sigma->0) = -59.63275802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.4248042E-02 (-0.5494063E-04)
number of electron 76.0000009 magnetization
augmentation part 11.1405813 magnetization
Broyden mixing:
rms(total) = 0.13533E-01 rms(broyden)= 0.12859E-01
rms(prec ) = 0.15094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
5.0438 2.6876 2.0845 1.6380 0.9132 0.9132 0.7592 0.7592 1.0664 1.0664
0.9304 0.9304 0.7028 0.3168 0.5782 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.18692117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57444184
PAW double counting = 8643.75202049 -8655.71194328
entropy T*S EENTRO = -0.02992153
eigenvalues EBANDS = -1196.01669299
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64502665 eV
energy without entropy = -59.61510512 energy(sigma->0) = -59.63505281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1458396E-02 (-0.6813857E-05)
number of electron 76.0000009 magnetization
augmentation part 11.1404876 magnetization
Broyden mixing:
rms(total) = 0.74345E-02 rms(broyden)= 0.72885E-02
rms(prec ) = 0.98850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
6.2681 2.7738 2.2056 2.2056 1.4959 0.8906 0.8906 1.1384 0.7685 0.7685
0.8566 0.8566 0.8973 0.8016 0.3168 0.5744 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.18363033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57370953
PAW double counting = 8643.76319297 -8655.72264984
entropy T*S EENTRO = -0.02979178
eigenvalues EBANDS = -1196.02130560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64648505 eV
energy without entropy = -59.61669327 energy(sigma->0) = -59.63655445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 675
total energy-change (2. order) :-0.5466131E-03 (-0.2968633E-04)
number of electron 76.0000009 magnetization
augmentation part 11.1425236 magnetization
Broyden mixing:
rms(total) = 0.13043E-01 rms(broyden)= 0.12975E-01
rms(prec ) = 0.19389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
6.6578 2.7223 2.7223 2.2512 1.4905 1.4905 0.8932 0.8932 1.0466 0.7747
0.7747 0.8954 0.8954 0.8036 0.3168 0.6343 0.5783 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.18499992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57322811
PAW double counting = 8643.47146449 -8655.43160744
entropy T*S EENTRO = -0.02634985
eigenvalues EBANDS = -1196.02275705
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64703166 eV
energy without entropy = -59.62068181 energy(sigma->0) = -59.63824838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.8691104E-04 (-0.1123965E-04)
number of electron 76.0000009 magnetization
augmentation part 11.1408189 magnetization
Broyden mixing:
rms(total) = 0.22355E-02 rms(broyden)= 0.19790E-02
rms(prec ) = 0.28696E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
7.0570 3.3522 2.5266 1.9569 1.7050 1.7050 0.8964 0.8964 0.7779 0.7779
0.9901 0.9901 1.0028 0.7987 0.7987 0.3168 0.7069 0.5742 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.18567905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57359000
PAW double counting = 8643.51592991 -8655.47620818
entropy T*S EENTRO = -0.02931639
eigenvalues EBANDS = -1196.01942486
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64711857 eV
energy without entropy = -59.61780218 energy(sigma->0) = -59.63734644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9948791E-04 (-0.6959325E-06)
number of electron 76.0000009 magnetization
augmentation part 11.1407260 magnetization
Broyden mixing:
rms(total) = 0.30372E-02 rms(broyden)= 0.30203E-02
rms(prec ) = 0.43153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
7.4202 3.0873 3.0873 2.2061 2.2061 1.5805 0.8735 0.8735 1.1046 1.1046
0.7769 0.7769 1.0204 0.8991 0.8189 0.8189 0.3168 0.6628 0.5748 0.1996
0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.18125397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57340950
PAW double counting = 8643.79808651 -8655.75835314
entropy T*S EENTRO = -0.02944069
eigenvalues EBANDS = -1196.02365627
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64721806 eV
energy without entropy = -59.61777737 energy(sigma->0) = -59.63740450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.2034210E-04 (-0.3170467E-06)
number of electron 76.0000009 magnetization
augmentation part 11.1408813 magnetization
Broyden mixing:
rms(total) = 0.13852E-02 rms(broyden)= 0.13813E-02
rms(prec ) = 0.19954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
7.7415 3.8892 2.7317 2.3926 1.7514 1.7514 1.4241 0.8843 0.8843 1.1300
0.7761 0.7761 1.0057 1.0057 0.7828 0.7828 0.8156 0.3168 0.6619 0.5744
0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.18105981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57343896
PAW double counting = 8643.83757859 -8655.79813576
entropy T*S EENTRO = -0.02920869
eigenvalues EBANDS = -1196.02384169
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64723840 eV
energy without entropy = -59.61802971 energy(sigma->0) = -59.63750217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1142958E-04 (-0.2220750E-06)
number of electron 76.0000009 magnetization
augmentation part 11.1410899 magnetization
Broyden mixing:
rms(total) = 0.56340E-03 rms(broyden)= 0.53903E-03
rms(prec ) = 0.80569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
7.7922 4.0657 2.7271 2.4450 1.8965 1.8965 1.3632 1.2713 0.8822 0.8822
0.7765 0.7765 0.9994 0.9994 1.0226 0.8953 0.8050 0.8050 0.3168 0.6672
0.5743 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.17919744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57335651
PAW double counting = 8643.87562249 -8655.83623596
entropy T*S EENTRO = -0.02884191
eigenvalues EBANDS = -1196.02594352
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64724983 eV
energy without entropy = -59.61840792 energy(sigma->0) = -59.63763586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 523
total energy-change (2. order) :-0.6274463E-05 (-0.5558596E-07)
number of electron 76.0000009 magnetization
augmentation part 11.1410899 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.24148621
-Hartree energ DENC = -7356.17727660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57329409
PAW double counting = 8643.85462861 -8655.81523761
entropy T*S EENTRO = -0.02890640
eigenvalues EBANDS = -1196.02774820
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64725611 eV
energy without entropy = -59.61834971 energy(sigma->0) = -59.63762064
--------------------------------------------------------------------------------------------------------
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 -96.8043 2 -95.8601 3 -77.6553 4 -86.5950 5 -86.7083
6 -86.7580 7 -85.1239 8 -85.0237 9 -88.6534 10 -85.0742
11 -86.1351 12 -83.3014
E-fermi : -7.1425 XC(G=0): -2.2004 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4537 2.00000
2 -31.3251 2.00000
3 -30.6983 2.00000
4 -30.5771 2.00000
5 -30.2849 2.00000
6 -29.4752 2.00000
7 -28.9937 2.00000
8 -28.9020 2.00000
9 -26.1956 2.00000
10 -21.0668 2.00000
11 -15.3990 2.00000
12 -13.9918 2.00000
13 -13.9806 2.00000
14 -13.6218 2.00000
15 -13.2579 2.00000
16 -12.8800 2.00000
17 -12.7542 2.00000
18 -12.0870 2.00000
19 -11.8013 2.00000
20 -11.6094 2.00000
21 -11.5707 2.00000
22 -11.5290 2.00000
23 -11.4781 2.00000
24 -11.0184 2.00000
25 -10.8990 2.00000
26 -10.7281 2.00000
27 -10.5696 2.00000
28 -10.4911 2.00000
29 -10.0976 2.00000
30 -10.0208 2.00000
31 -9.8443 2.00000
32 -9.2110 2.00000
33 -9.1421 2.00000
34 -8.8952 2.00000
35 -7.9286 2.00000
36 -7.6669 2.00132
37 -7.3145 2.00770
38 -7.2416 1.73553
39 -7.0384 0.23769
40 -1.7259 0.00000
41 -1.2556 0.00000
42 -0.2603 0.00000
43 0.6201 0.00000
44 0.9594 0.00000
45 1.2141 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4548 2.00000
2 -31.3268 2.00000
3 -30.6994 2.00000
4 -30.5783 2.00000
5 -30.2860 2.00000
6 -29.4766 2.00000
7 -28.9951 2.00000
8 -28.9036 2.00000
9 -26.1971 2.00000
10 -21.0673 2.00000
11 -15.3997 2.00000
12 -13.9927 2.00000
13 -13.9813 2.00000
14 -13.6228 2.00000
15 -13.2588 2.00000
16 -12.8808 2.00000
17 -12.7553 2.00000
18 -12.0881 2.00000
19 -11.8024 2.00000
20 -11.6102 2.00000
21 -11.5720 2.00000
22 -11.5304 2.00000
23 -11.4795 2.00000
24 -11.0200 2.00000
25 -10.9004 2.00000
26 -10.7294 2.00000
27 -10.5712 2.00000
28 -10.4924 2.00000
29 -10.0986 2.00000
30 -10.0226 2.00000
31 -9.8454 2.00000
32 -9.2125 2.00000
33 -9.1438 2.00000
34 -8.8966 2.00000
35 -7.9305 2.00000
36 -7.6684 2.00127
37 -7.3160 2.01069
38 -7.2431 1.74355
39 -7.0407 0.24981
40 -1.7429 0.00000
41 -1.2234 0.00000
42 -0.2477 0.00000
43 0.6622 0.00000
44 0.7621 0.00000
45 1.2539 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4550 2.00000
2 -31.3265 2.00000
3 -30.6995 2.00000
4 -30.5785 2.00000
5 -30.2859 2.00000
6 -29.4768 2.00000
7 -28.9954 2.00000
8 -28.9032 2.00000
9 -26.1970 2.00000
10 -21.0672 2.00000
11 -15.3998 2.00000
12 -13.9920 2.00000
13 -13.9810 2.00000
14 -13.6248 2.00000
15 -13.2591 2.00000
16 -12.8796 2.00000
17 -12.7558 2.00000
18 -12.0859 2.00000
19 -11.8026 2.00000
20 -11.6185 2.00000
21 -11.5666 2.00000
22 -11.5288 2.00000
23 -11.4768 2.00000
24 -11.0233 2.00000
25 -10.8999 2.00000
26 -10.7312 2.00000
27 -10.5715 2.00000
28 -10.4929 2.00000
29 -10.0994 2.00000
30 -10.0219 2.00000
31 -9.8434 2.00000
32 -9.2105 2.00000
33 -9.1440 2.00000
34 -8.8977 2.00000
35 -7.9316 2.00000
36 -7.6687 2.00126
37 -7.3157 2.01009
38 -7.2428 1.74186
39 -7.0411 0.25216
40 -1.7191 0.00000
41 -1.1412 0.00000
42 -0.5265 0.00000
43 0.7380 0.00000
44 1.0664 0.00000
45 1.3502 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4549 2.00000
2 -31.3263 2.00000
3 -30.6997 2.00000
4 -30.5786 2.00000
5 -30.2861 2.00000
6 -29.4765 2.00000
7 -28.9952 2.00000
8 -28.9034 2.00000
9 -26.1971 2.00000
10 -21.0672 2.00000
11 -15.3998 2.00000
12 -13.9926 2.00000
13 -13.9812 2.00000
14 -13.6228 2.00000
15 -13.2591 2.00000
16 -12.8809 2.00000
17 -12.7553 2.00000
18 -12.0881 2.00000
19 -11.8023 2.00000
20 -11.6103 2.00000
21 -11.5717 2.00000
22 -11.5303 2.00000
23 -11.4793 2.00000
24 -11.0202 2.00000
25 -10.9007 2.00000
26 -10.7292 2.00000
27 -10.5713 2.00000
28 -10.4928 2.00000
29 -10.0987 2.00000
30 -10.0221 2.00000
31 -9.8458 2.00000
32 -9.2125 2.00000
33 -9.1437 2.00000
34 -8.8973 2.00000
35 -7.9304 2.00000
36 -7.6682 2.00128
37 -7.3159 2.01062
38 -7.2432 1.74396
39 -7.0407 0.25018
40 -1.7271 0.00000
41 -1.2323 0.00000
42 -0.2474 0.00000
43 0.4944 0.00000
44 0.8904 0.00000
45 1.2598 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4549 2.00000
2 -31.3264 2.00000
3 -30.6995 2.00000
4 -30.5784 2.00000
5 -30.2861 2.00000
6 -29.4765 2.00000
7 -28.9949 2.00000
8 -28.9034 2.00000
9 -26.1970 2.00000
10 -21.0671 2.00000
11 -15.3999 2.00000
12 -13.9917 2.00000
13 -13.9811 2.00000
14 -13.6249 2.00000
15 -13.2592 2.00000
16 -12.8795 2.00000
17 -12.7554 2.00000
18 -12.0858 2.00000
19 -11.8024 2.00000
20 -11.6184 2.00000
21 -11.5662 2.00000
22 -11.5288 2.00000
23 -11.4771 2.00000
24 -11.0235 2.00000
25 -10.8997 2.00000
26 -10.7310 2.00000
27 -10.5715 2.00000
28 -10.4927 2.00000
29 -10.0989 2.00000
30 -10.0225 2.00000
31 -9.8435 2.00000
32 -9.2105 2.00000
33 -9.1434 2.00000
34 -8.8977 2.00000
35 -7.9315 2.00000
36 -7.6687 2.00127
37 -7.3155 2.00981
38 -7.2424 1.73973
39 -7.0409 0.25132
40 -1.7330 0.00000
41 -1.1125 0.00000
42 -0.4944 0.00000
43 0.7676 0.00000
44 0.9692 0.00000
45 1.2156 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4548 2.00000
2 -31.3265 2.00000
3 -30.6996 2.00000
4 -30.5782 2.00000
5 -30.2864 2.00000
6 -29.4762 2.00000
7 -28.9952 2.00000
8 -28.9032 2.00000
9 -26.1970 2.00000
10 -21.0672 2.00000
11 -15.3997 2.00000
12 -13.9918 2.00000
13 -13.9810 2.00000
14 -13.6246 2.00000
15 -13.2592 2.00000
16 -12.8794 2.00000
17 -12.7554 2.00000
18 -12.0860 2.00000
19 -11.8024 2.00000
20 -11.6189 2.00000
21 -11.5658 2.00000
22 -11.5287 2.00000
23 -11.4769 2.00000
24 -11.0235 2.00000
25 -10.8996 2.00000
26 -10.7310 2.00000
27 -10.5716 2.00000
28 -10.4929 2.00000
29 -10.0995 2.00000
30 -10.0224 2.00000
31 -9.8435 2.00000
32 -9.2106 2.00000
33 -9.1436 2.00000
34 -8.8974 2.00000
35 -7.9319 2.00000
36 -7.6686 2.00127
37 -7.3153 2.00940
38 -7.2425 1.74018
39 -7.0416 0.25506
40 -1.7184 0.00000
41 -1.1202 0.00000
42 -0.4994 0.00000
43 0.6284 0.00000
44 1.1307 0.00000
45 1.1693 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4548 2.00000
2 -31.3267 2.00000
3 -30.6994 2.00000
4 -30.5783 2.00000
5 -30.2863 2.00000
6 -29.4763 2.00000
7 -28.9948 2.00000
8 -28.9035 2.00000
9 -26.1970 2.00000
10 -21.0673 2.00000
11 -15.3996 2.00000
12 -13.9925 2.00000
13 -13.9812 2.00000
14 -13.6228 2.00000
15 -13.2589 2.00000
16 -12.8809 2.00000
17 -12.7551 2.00000
18 -12.0878 2.00000
19 -11.8025 2.00000
20 -11.6103 2.00000
21 -11.5718 2.00000
22 -11.5303 2.00000
23 -11.4794 2.00000
24 -11.0200 2.00000
25 -10.9005 2.00000
26 -10.7292 2.00000
27 -10.5711 2.00000
28 -10.4928 2.00000
29 -10.0986 2.00000
30 -10.0222 2.00000
31 -9.8460 2.00000
32 -9.2123 2.00000
33 -9.1434 2.00000
34 -8.8966 2.00000
35 -7.9304 2.00000
36 -7.6683 2.00128
37 -7.3158 2.01041
38 -7.2431 1.74370
39 -7.0407 0.25015
40 -1.7407 0.00000
41 -1.2011 0.00000
42 -0.2353 0.00000
43 0.5697 0.00000
44 0.8665 0.00000
45 1.1005 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4539 2.00000
2 -31.3256 2.00000
3 -30.6983 2.00000
4 -30.5773 2.00000
5 -30.2851 2.00000
6 -29.4753 2.00000
7 -28.9941 2.00000
8 -28.9022 2.00000
9 -26.1958 2.00000
10 -21.0669 2.00000
11 -15.3992 2.00000
12 -13.9911 2.00000
13 -13.9804 2.00000
14 -13.6239 2.00000
15 -13.2581 2.00000
16 -12.8786 2.00000
17 -12.7545 2.00000
18 -12.0853 2.00000
19 -11.8017 2.00000
20 -11.6179 2.00000
21 -11.5649 2.00000
22 -11.5279 2.00000
23 -11.4762 2.00000
24 -11.0224 2.00000
25 -10.8988 2.00000
26 -10.7300 2.00000
27 -10.5704 2.00000
28 -10.4915 2.00000
29 -10.0981 2.00000
30 -10.0216 2.00000
31 -9.8427 2.00000
32 -9.2092 2.00000
33 -9.1421 2.00000
34 -8.8962 2.00000
35 -7.9308 2.00000
36 -7.6676 2.00130
37 -7.3144 2.00742
38 -7.2412 1.73288
39 -7.0399 0.24585
40 -1.7291 0.00000
41 -1.0930 0.00000
42 -0.4701 0.00000
43 0.6818 0.00000
44 1.0863 0.00000
45 1.2528 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
19.974 27.877 -0.000 0.001 -0.003 -0.000 0.002 -0.006
27.877 38.913 -0.000 0.001 -0.004 -0.000 0.002 -0.008
-0.000 -0.000 4.396 -0.000 0.002 8.203 -0.001 0.004
0.001 0.001 -0.000 4.398 0.000 -0.001 8.208 0.000
-0.003 -0.004 0.002 0.000 4.398 0.004 0.000 8.208
-0.000 -0.000 8.203 -0.001 0.004 15.319 -0.001 0.007
0.002 0.002 -0.001 8.208 0.000 -0.001 15.328 0.000
-0.006 -0.008 0.004 0.000 8.208 0.007 0.000 15.328
total augmentation occupancy for first ion, spin component: 1
12.515 -6.798 1.367 0.401 -0.929 -0.552 -0.157 0.376
-6.798 3.950 -0.913 -0.257 0.629 0.344 0.096 -0.239
1.367 -0.913 4.451 -0.240 0.783 -1.391 0.098 -0.344
0.401 -0.257 -0.240 6.365 0.135 0.099 -2.187 -0.055
-0.929 0.629 0.783 0.135 6.368 -0.345 -0.055 -2.167
-0.552 0.344 -1.391 0.099 -0.345 0.465 -0.038 0.143
-0.157 0.096 0.098 -2.187 -0.055 -0.038 0.787 0.021
0.376 -0.239 -0.344 -0.055 -2.167 0.143 0.021 0.775
------------------------ 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 107.98687 2958.51116 -1329.26127 56.74282 -1.97085 -239.17543
Hartree 1944.00652 4715.87005 696.29400 -13.64010 44.10229 -155.64038
E(xc) -406.77651 -407.41392 -407.67598 0.14432 -0.13784 -0.39662
Local -3128.00723 -8779.50813 -452.38086 -23.24567 -44.45183 381.29316
n-local -306.09207 -307.91526 -301.86856 2.28869 0.47801 0.16685
augment 149.99674 152.89781 150.09239 -2.25214 0.71170 1.38371
Kinetic 1604.41879 1636.94986 1612.64195 -17.91003 1.35035 11.90378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.3882665 -10.5297908 -12.0796929 2.1278861 0.0818203 -0.4649196
in kB -23.0525544 -16.8705921 -19.3538101 3.4092508 0.1310906 -0.7448837
external PRESSURE = -19.7589855 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
-----------------------------------------------------------------------------------------------
0.326E+02 -.241E+02 -.199E+01 -.325E+02 0.249E+02 0.230E+01 0.268E+00 -.491E+00 -.795E+00 0.881E-03 -.873E-03 0.657E-04
-.108E+02 0.691E+02 -.807E+00 0.302E+01 -.708E+02 0.132E+01 0.818E+01 0.123E+01 -.269E+00 -.968E-03 0.100E-02 0.349E-04
0.208E+02 0.257E+02 -.168E+03 -.336E+02 -.513E+02 0.190E+03 0.130E+02 0.257E+02 -.228E+02 0.171E-03 0.811E-03 -.678E-03
0.376E+02 -.182E+03 0.345E+03 -.347E+02 0.204E+03 -.390E+03 -.284E+01 -.231E+02 0.456E+02 0.665E-03 -.966E-03 0.373E-03
-.112E+03 -.206E+03 -.312E+03 0.135E+03 0.233E+03 0.349E+03 -.228E+02 -.269E+02 -.367E+02 0.355E-03 -.163E-02 -.488E-03
0.391E+03 -.433E+02 -.100E+03 -.442E+03 0.335E+02 0.112E+03 0.510E+02 0.950E+01 -.121E+02 0.149E-02 -.613E-03 -.445E-04
0.332E+03 -.449E+02 -.205E+03 -.361E+03 0.702E+02 0.225E+03 0.297E+02 -.255E+02 -.194E+02 0.721E-03 0.123E-02 -.177E-03
0.269E+01 0.234E+03 -.333E+03 0.418E+01 -.264E+03 0.369E+03 -.710E+01 0.298E+02 -.364E+02 -.109E-02 0.129E-03 0.580E-03
-.469E+03 -.138E+03 0.114E+03 0.516E+03 0.149E+03 -.136E+03 -.470E+02 -.114E+02 0.220E+02 -.345E-02 -.374E-03 0.128E-02
0.259E+03 0.205E+03 0.294E+03 -.287E+03 -.226E+03 -.326E+03 0.291E+02 0.209E+02 0.321E+02 -.320E-03 0.382E-03 -.179E-03
-.125E+03 -.318E+02 0.370E+03 0.148E+03 0.536E+02 -.396E+03 -.232E+02 -.213E+02 0.261E+02 -.119E-02 0.342E-02 0.555E-03
-.371E+03 0.154E+03 0.149E+01 0.385E+03 -.157E+03 -.118E+01 -.145E+02 0.301E+01 -.471E+00 -.404E-03 0.842E-03 -.254E-03
-----------------------------------------------------------------------------------------------
-.139E+02 0.184E+02 0.324E+01 0.114E-12 -.853E-13 0.853E-13 0.139E+02 -.184E+02 -.322E+01 -.314E-02 0.336E-02 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04714 7.68883 5.38569 0.452016 0.306240 -0.492339
3.33471 3.49861 5.09078 0.447582 -0.463756 0.244120
4.17608 6.20285 5.51770 0.219173 0.176484 0.064381
3.14846 8.39454 3.96480 0.052607 -0.262925 0.433462
3.76364 8.51889 6.53210 -0.124979 0.064394 -0.084149
1.55209 7.40677 5.74491 -0.185505 -0.228346 0.086345
2.30552 4.56450 5.78589 0.459151 -0.170431 -0.184451
3.53100 2.48944 6.32047 -0.228487 0.088882 -0.125958
5.32581 6.61474 4.93366 0.058894 0.216090 0.049454
2.40070 2.76964 4.01194 0.534650 -0.243451 0.148201
4.14211 4.54623 4.09665 -0.425237 0.454948 0.017686
5.51679 3.03247 5.08811 -1.259865 0.061872 -0.156751
-----------------------------------------------------------------------------------
total drift: -0.008024 -0.007829 0.013780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6472561069 eV
energy without entropy= -59.6183497066 energy(sigma->0) = -59.63762064
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.634 0.932 0.480 2.046
2 0.590 0.866 0.476 1.931
3 1.103 1.764 0.029 2.895
4 1.478 3.736 0.006 5.220
5 1.478 3.735 0.006 5.220
6 1.478 3.745 0.007 5.229
7 1.473 3.745 0.005 5.224
8 1.477 3.740 0.006 5.223
9 1.498 3.628 0.015 5.142
10 1.474 3.747 0.006 5.227
11 1.485 3.704 0.005 5.195
12 1.489 3.608 0.001 5.097
--------------------------------------------------
tot 15.66 36.95 1.04 53.65
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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): 200.462
User time (sec): 199.390
System time (sec): 1.072
Elapsed time (sec): 200.738
Maximum memory used (kb): 923988.
Average memory used (kb): N/A
Minor page faults: 151321
Major page faults: 0
Voluntary context switches: 4055