./iterations/neb0_image04_iter63_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 02:31:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.302 0.755 0.539- 6 1.57 5 1.58 4 1.58 3 1.83
2 0.319 0.395 0.514- 8 1.59 10 1.61 7 1.64 11 1.67 3 2.08
3 0.383 0.592 0.528- 9 1.38 1 1.83 2 2.08
4 0.315 0.829 0.400- 1 1.58
5 0.381 0.833 0.652- 1 1.58
6 0.150 0.744 0.578- 1 1.57
7 0.197 0.468 0.595- 2 1.64
8 0.366 0.288 0.622- 2 1.59
9 0.514 0.629 0.504- 3 1.38
10 0.227 0.330 0.399- 2 1.61
11 0.455 0.400 0.416- 2 1.67
12 0.615 0.310 0.502-
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)
0.301710470 0.755442160 0.539427040
0.319496070 0.394794070 0.513590750
0.383126590 0.592387830 0.527518880
0.315477780 0.828822420 0.399953140
0.381106770 0.832808210 0.652154630
0.150051130 0.744271120 0.577529370
0.197026800 0.467756290 0.594846740
0.365519640 0.288103430 0.622082200
0.514044870 0.628886060 0.503569740
0.227157070 0.330051290 0.398988840
0.454911400 0.399921490 0.415520300
0.614775140 0.309507450 0.502089110
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)
0.30171047 0.75544216 0.53942704
0.31949607 0.39479407 0.51359075
0.38312659 0.59238783 0.52751888
0.31547778 0.82882242 0.39995314
0.38110677 0.83280821 0.65215463
0.15005113 0.74427112 0.57752937
0.19702680 0.46775629 0.59484674
0.36551964 0.28810343 0.62208220
0.51404487 0.62888606 0.50356974
0.22715707 0.33005129 0.39898884
0.45491140 0.39992149 0.41552030
0.61477514 0.30950745 0.50208911
position of ions in cartesian coordinates (Angst):
3.01710470 7.55442160 5.39427040
3.19496070 3.94794070 5.13590750
3.83126590 5.92387830 5.27518880
3.15477780 8.28822420 3.99953140
3.81106770 8.32808210 6.52154630
1.50051130 7.44271120 5.77529370
1.97026800 4.67756290 5.94846740
3.65519640 2.88103430 6.22082200
5.14044870 6.28886060 5.03569740
2.27157070 3.30051290 3.98988840
4.54911400 3.99921490 4.15520300
6.14775140 3.09507450 5.02089110
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2277
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.7954731E+03 (-0.2587342E+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 = 1746.83160683
-Hartree energ DENC = -7250.54803244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05657054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00043395
eigenvalues EBANDS = -448.68049176
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.47308789 eV
energy without entropy = 795.47352183 energy(sigma->0) = 795.47323254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6923079E+03 (-0.6730481E+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 = 1746.83160683
-Hartree energ DENC = -7250.54803244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05657054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00116713
eigenvalues EBANDS = -1140.99004126
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.16513947 eV
energy without entropy = 103.16397233 energy(sigma->0) = 103.16475042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.1640330E+03 (-0.1634466E+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 = 1746.83160683
-Hartree energ DENC = -7250.54803244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05657054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00155630
eigenvalues EBANDS = -1305.02344735
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.86787746 eV
energy without entropy = -60.86943376 energy(sigma->0) = -60.86839623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4650515E+01 (-0.4637831E+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 = 1746.83160683
-Hartree energ DENC = -7250.54803244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05657054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01172421
eigenvalues EBANDS = -1309.68412978
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.51839197 eV
energy without entropy = -65.53011618 energy(sigma->0) = -65.52230004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) :-0.7049134E-01 (-0.7039654E-01)
number of electron 75.9999986 magnetization
augmentation part 12.1005753 magnetization
Broyden mixing:
rms(total) = 0.20641E+01 rms(broyden)= 0.20600E+01
rms(prec ) = 0.26237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7250.54803244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05657054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01169804
eigenvalues EBANDS = -1309.75459494
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.58888331 eV
energy without entropy = -65.60058135 energy(sigma->0) = -65.59278266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1350094E-01 (-0.1299246E+02)
number of electron 76.0000026 magnetization
augmentation part 10.9656077 magnetization
Broyden mixing:
rms(total) = 0.21251E+01 rms(broyden)= 0.21159E+01
rms(prec ) = 0.27019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
0.4876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7351.02769204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02467333
PAW double counting = 6482.40225436 -6497.40326076
entropy T*S EENTRO = 0.03155131
eigenvalues EBANDS = -1213.16701919
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.57538237 eV
energy without entropy = -65.60693368 energy(sigma->0) = -65.58589948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.6538671E+01 (-0.1620981E+01)
number of electron 76.0000001 magnetization
augmentation part 11.1524317 magnetization
Broyden mixing:
rms(total) = 0.84545E+00 rms(broyden)= 0.84156E+00
rms(prec ) = 0.95790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
1.0125 0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7347.50421791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71640090
PAW double counting = 6947.14431812 -6961.06796238
entropy T*S EENTRO = 0.03834054
eigenvalues EBANDS = -1210.92770103
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.03671114 eV
energy without entropy = -59.07505168 energy(sigma->0) = -59.04949132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.1580506E-01 (-0.6035715E+00)
number of electron 75.9999980 magnetization
augmentation part 11.2093955 magnetization
Broyden mixing:
rms(total) = 0.53516E+00 rms(broyden)= 0.53063E+00
rms(prec ) = 0.63366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
1.5316 0.5128 0.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7349.45736478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94294249
PAW double counting = 7672.08953510 -7685.22548805
entropy T*S EENTRO = -0.06372798
eigenvalues EBANDS = -1209.90252361
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05251621 eV
energy without entropy = -58.98878823 energy(sigma->0) = -59.03127355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.6604569E-01 (-0.1237667E+00)
number of electron 75.9999994 magnetization
augmentation part 11.2321427 magnetization
Broyden mixing:
rms(total) = 0.56775E+00 rms(broyden)= 0.56633E+00
rms(prec ) = 0.86478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
1.8650 0.6496 0.6496 0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7356.06730578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32703486
PAW double counting = 8288.52824621 -8301.23604567
entropy T*S EENTRO = 0.04580743
eigenvalues EBANDS = -1204.14831819
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.98647052 eV
energy without entropy = -59.03227795 energy(sigma->0) = -59.00173966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6970199E+00 (-0.1501216E+01)
number of electron 76.0000008 magnetization
augmentation part 11.0199969 magnetization
Broyden mixing:
rms(total) = 0.10091E+01 rms(broyden)= 0.10026E+01
rms(prec ) = 0.14630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
1.9458 1.0323 0.4907 0.4907 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7358.72363316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60279610
PAW double counting = 8570.17009129 -8582.67215037
entropy T*S EENTRO = -0.06069235
eigenvalues EBANDS = -1202.56401251
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68349038 eV
energy without entropy = -59.62279803 energy(sigma->0) = -59.66325959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.6760342E+00 (-0.6835471E+00)
number of electron 75.9999988 magnetization
augmentation part 11.2670370 magnetization
Broyden mixing:
rms(total) = 0.75267E+00 rms(broyden)= 0.74370E+00
rms(prec ) = 0.11322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
2.1145 1.0264 1.0264 0.5070 0.5070 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7358.93563120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58096586
PAW double counting = 8712.27525648 -8724.50628082
entropy T*S EENTRO = 0.06545809
eigenvalues EBANDS = -1202.05133522
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.00745620 eV
energy without entropy = -59.07291429 energy(sigma->0) = -59.02927556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.7452240E-01 (-0.3646514E+00)
number of electron 76.0000007 magnetization
augmentation part 11.0646611 magnetization
Broyden mixing:
rms(total) = 0.59646E+00 rms(broyden)= 0.58915E+00
rms(prec ) = 0.85990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8084
2.1547 1.0935 0.9365 0.5189 0.5189 0.2649 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.17713115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72825754
PAW double counting = 8784.51770580 -8796.68440296
entropy T*S EENTRO = 0.00264411
eigenvalues EBANDS = -1199.88411776
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93293380 eV
energy without entropy = -58.93557791 energy(sigma->0) = -58.93381517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) : 0.7985024E-01 (-0.2339481E-01)
number of electron 76.0000002 magnetization
augmentation part 11.1095862 magnetization
Broyden mixing:
rms(total) = 0.26834E+00 rms(broyden)= 0.26803E+00
rms(prec ) = 0.38241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
2.2618 1.1915 1.0446 0.5421 0.5421 0.4252 0.4252 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.11690386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72426124
PAW double counting = 8793.39666131 -8805.53956822
entropy T*S EENTRO = 0.00292100
eigenvalues EBANDS = -1199.88456564
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85308356 eV
energy without entropy = -58.85600456 energy(sigma->0) = -58.85405723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.8179727E-02 (-0.4570154E-02)
number of electron 75.9999998 magnetization
augmentation part 11.1229079 magnetization
Broyden mixing:
rms(total) = 0.20606E+00 rms(broyden)= 0.20520E+00
rms(prec ) = 0.31109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
2.3044 1.3663 0.9702 0.6446 0.6446 0.4421 0.4421 0.3161 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.10685581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72011695
PAW double counting = 8800.28092371 -8812.38133874
entropy T*S EENTRO = -0.02718461
eigenvalues EBANDS = -1199.91103540
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86126329 eV
energy without entropy = -58.83407868 energy(sigma->0) = -58.85220175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1738772E-01 (-0.1244929E-02)
number of electron 75.9999998 magnetization
augmentation part 11.1187285 magnetization
Broyden mixing:
rms(total) = 0.21413E+00 rms(broyden)= 0.21397E+00
rms(prec ) = 0.31814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
2.4022 1.7893 0.9435 0.8367 0.8367 0.5140 0.5140 0.2160 0.3373 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.23456350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71350952
PAW double counting = 8798.89262446 -8810.97377570
entropy T*S EENTRO = -0.01457913
eigenvalues EBANDS = -1199.82597728
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87865101 eV
energy without entropy = -58.86407188 energy(sigma->0) = -58.87379130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) : 0.1836991E-02 (-0.1574111E-01)
number of electron 75.9999998 magnetization
augmentation part 11.1654464 magnetization
Broyden mixing:
rms(total) = 0.13145E+00 rms(broyden)= 0.12932E+00
rms(prec ) = 0.20083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8607
2.4169 2.0698 0.9628 0.7950 0.7950 0.4993 0.4993 0.4026 0.4026 0.4084
0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.33018697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71011767
PAW double counting = 8784.85814211 -8796.91158140
entropy T*S EENTRO = 0.01305251
eigenvalues EBANDS = -1199.78046855
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87681402 eV
energy without entropy = -58.88986653 energy(sigma->0) = -58.88116486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1171586E-01 (-0.8289381E-03)
number of electron 75.9999995 magnetization
augmentation part 11.1677816 magnetization
Broyden mixing:
rms(total) = 0.12095E+00 rms(broyden)= 0.12049E+00
rms(prec ) = 0.18552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
2.6018 2.2119 0.8882 0.8882 0.9666 0.7569 0.5838 0.5118 0.5118 0.2159
0.3701 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.28801745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70528006
PAW double counting = 8773.78640330 -8785.83864058
entropy T*S EENTRO = -0.00001151
eigenvalues EBANDS = -1199.81765431
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88852987 eV
energy without entropy = -58.88851836 energy(sigma->0) = -58.88852604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.5363332E-03 (-0.5255174E-02)
number of electron 75.9999995 magnetization
augmentation part 11.1397236 magnetization
Broyden mixing:
rms(total) = 0.98799E-01 rms(broyden)= 0.97872E-01
rms(prec ) = 0.14570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
2.6512 2.0940 1.1107 0.9590 0.9590 0.6874 0.6874 0.5058 0.5058 0.4834
0.2158 0.3748 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.22619609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70817290
PAW double counting = 8768.33392137 -8780.38140226
entropy T*S EENTRO = -0.02487539
eigenvalues EBANDS = -1199.86172468
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88799354 eV
energy without entropy = -58.86311815 energy(sigma->0) = -58.87970174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.2088095E-02 (-0.1640080E-02)
number of electron 75.9999997 magnetization
augmentation part 11.1534939 magnetization
Broyden mixing:
rms(total) = 0.31090E-01 rms(broyden)= 0.30336E-01
rms(prec ) = 0.48450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
2.8160 2.0030 2.0030 0.9251 0.9251 0.7455 0.7455 0.5985 0.5985 0.5254
0.5254 0.2159 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.27289510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70478552
PAW double counting = 8772.79905413 -8784.84274868
entropy T*S EENTRO = -0.00425933
eigenvalues EBANDS = -1199.83812878
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89008164 eV
energy without entropy = -58.88582230 energy(sigma->0) = -58.88866186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.5079718E-02 (-0.5247387E-03)
number of electron 75.9999997 magnetization
augmentation part 11.1619469 magnetization
Broyden mixing:
rms(total) = 0.92320E-01 rms(broyden)= 0.92170E-01
rms(prec ) = 0.14246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9896
3.2471 2.3896 1.8298 0.9762 0.9147 0.9147 0.7143 0.7143 0.5312 0.5312
0.5608 0.5608 0.2159 0.3715 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.16503485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69659179
PAW double counting = 8771.06048223 -8783.10491694
entropy T*S EENTRO = 0.00278847
eigenvalues EBANDS = -1199.94918267
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89516135 eV
energy without entropy = -58.89794983 energy(sigma->0) = -58.89609084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1946634E-02 (-0.3498296E-03)
number of electron 75.9999996 magnetization
augmentation part 11.1552135 magnetization
Broyden mixing:
rms(total) = 0.39140E-01 rms(broyden)= 0.39016E-01
rms(prec ) = 0.58393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
3.9902 2.4195 2.1811 1.4227 1.0337 0.7137 0.7137 0.8600 0.8600 0.5301
0.5301 0.5947 0.5636 0.2159 0.3715 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.09940815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69582435
PAW double counting = 8769.18231206 -8781.23063331
entropy T*S EENTRO = -0.00727552
eigenvalues EBANDS = -1199.99814477
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89321472 eV
energy without entropy = -58.88593920 energy(sigma->0) = -58.89078955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) :-0.1485536E-02 (-0.5805984E-03)
number of electron 75.9999996 magnetization
augmentation part 11.1462489 magnetization
Broyden mixing:
rms(total) = 0.25089E-01 rms(broyden)= 0.24537E-01
rms(prec ) = 0.37934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
5.1611 2.6453 2.3099 1.7245 1.0031 0.8663 0.8663 0.7032 0.7032 0.6773
0.6773 0.5283 0.5283 0.5373 0.2159 0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.07530664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69397648
PAW double counting = 8772.39436587 -8784.44519316
entropy T*S EENTRO = -0.01186674
eigenvalues EBANDS = -1200.01478668
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89470026 eV
energy without entropy = -58.88283351 energy(sigma->0) = -58.89074467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1097190E-02 (-0.9457308E-04)
number of electron 75.9999996 magnetization
augmentation part 11.1498684 magnetization
Broyden mixing:
rms(total) = 0.27566E-02 rms(broyden)= 0.25989E-02
rms(prec ) = 0.39226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
5.5896 2.7837 2.2925 1.7436 1.0673 1.0673 0.9045 0.9045 0.7008 0.7008
0.6917 0.6917 0.5275 0.5275 0.5393 0.2159 0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.07778199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69242705
PAW double counting = 8773.07157072 -8785.12363917
entropy T*S EENTRO = -0.00869736
eigenvalues EBANDS = -1200.01378732
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89579745 eV
energy without entropy = -58.88710008 energy(sigma->0) = -58.89289833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.2170247E-03 (-0.1857647E-04)
number of electron 75.9999996 magnetization
augmentation part 11.1483131 magnetization
Broyden mixing:
rms(total) = 0.92923E-02 rms(broyden)= 0.92698E-02
rms(prec ) = 0.14308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
6.5251 3.0348 2.3963 1.8583 1.2126 1.0968 1.0968 0.8791 0.8791 0.7027
0.7027 0.6735 0.6735 0.5279 0.5279 0.2159 0.5359 0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.07472006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69243001
PAW double counting = 8773.08484318 -8785.13760793
entropy T*S EENTRO = -0.00995791
eigenvalues EBANDS = -1200.01511238
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89601447 eV
energy without entropy = -58.88605656 energy(sigma->0) = -58.89269517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.7502696E-04 (-0.1473708E-04)
number of electron 75.9999996 magnetization
augmentation part 11.1497006 magnetization
Broyden mixing:
rms(total) = 0.13422E-02 rms(broyden)= 0.11930E-02
rms(prec ) = 0.17667E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
6.9703 2.9232 2.4194 2.4194 1.4886 1.0164 1.0164 0.9087 0.9087 0.9313
0.7026 0.7026 0.6394 0.6394 0.5281 0.5281 0.2159 0.5331 0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.08336788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69260472
PAW double counting = 8773.11163754 -8785.16477837
entropy T*S EENTRO = -0.00889937
eigenvalues EBANDS = -1200.00739676
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89608950 eV
energy without entropy = -58.88719013 energy(sigma->0) = -58.89312304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 590
total energy-change (2. order) :-0.7404571E-04 (-0.6304743E-06)
number of electron 75.9999996 magnetization
augmentation part 11.1498980 magnetization
Broyden mixing:
rms(total) = 0.23672E-02 rms(broyden)= 0.23568E-02
rms(prec ) = 0.36219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
7.4298 3.0225 3.0225 2.4669 1.5950 1.1649 1.0448 1.0448 0.8916 0.8916
0.7030 0.7030 0.2159 0.5280 0.5280 0.3716 0.3716 0.6720 0.6720 0.5338
0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.08216827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69246679
PAW double counting = 8772.66699707 -8784.71975648
entropy T*S EENTRO = -0.00880911
eigenvalues EBANDS = -1200.00900416
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89616354 eV
energy without entropy = -58.88735443 energy(sigma->0) = -58.89322717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.2596027E-04 (-0.2121394E-05)
number of electron 75.9999996 magnetization
augmentation part 11.1493549 magnetization
Broyden mixing:
rms(total) = 0.17596E-02 rms(broyden)= 0.17434E-02
rms(prec ) = 0.27070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
7.6279 3.5079 2.7208 2.2300 1.8691 1.1570 1.1260 1.1260 0.7030 0.7030
0.8917 0.8917 0.8227 0.2159 0.5280 0.5280 0.3716 0.3716 0.6669 0.6669
0.5348 0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.08113977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69249575
PAW double counting = 8772.62349673 -8784.67603215
entropy T*S EENTRO = -0.00931139
eigenvalues EBANDS = -1200.00980928
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89618950 eV
energy without entropy = -58.88687811 energy(sigma->0) = -58.89308571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1092601E-04 (-0.8618292E-07)
number of electron 75.9999996 magnetization
augmentation part 11.1494000 magnetization
Broyden mixing:
rms(total) = 0.13843E-02 rms(broyden)= 0.13839E-02
rms(prec ) = 0.21352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
7.7097 4.1716 2.6300 2.2917 2.2917 1.3823 1.3823 0.7030 0.7030 0.8868
0.8868 1.0002 0.9799 0.9799 0.2159 0.5280 0.5280 0.3716 0.3716 0.6754
0.6754 0.5328 0.5598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.08157547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69247405
PAW double counting = 8772.75507631 -8784.80751267
entropy T*S EENTRO = -0.00924697
eigenvalues EBANDS = -1200.00952629
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89620043 eV
energy without entropy = -58.88695346 energy(sigma->0) = -58.89311811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.8329637E-05 (-0.5763029E-06)
number of electron 75.9999996 magnetization
augmentation part 11.1494000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1746.83160683
-Hartree energ DENC = -7361.08195511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69242132
PAW double counting = 8772.78731815 -8784.83970405
entropy T*S EENTRO = -0.00905342
eigenvalues EBANDS = -1200.00934626
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89620876 eV
energy without entropy = -58.88715534 energy(sigma->0) = -58.89319095
--------------------------------------------------------------------------------------------------------
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 -96.7222 2 -95.8973 3 -77.4500 4 -86.5480 5 -86.5373
6 -86.5372 7 -85.2128 8 -85.2046 9 -88.3797 10 -84.9917
11 -86.1831 12 -84.3179
E-fermi : -7.6607 XC(G=0): -2.2071 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0276 2.00000
2 -31.2020 2.00000
3 -30.5189 2.00000
4 -30.5093 2.00000
5 -30.3020 2.00000
6 -29.5698 2.00000
7 -29.1359 2.00000
8 -28.8569 2.00000
9 -26.7564 2.00000
10 -21.3904 2.00000
11 -15.3165 2.00000
12 -14.8333 2.00000
13 -13.8104 2.00000
14 -13.3850 2.00000
15 -13.2184 2.00000
16 -12.7322 2.00000
17 -12.6895 2.00000
18 -12.2654 2.00000
19 -11.8434 2.00000
20 -11.5851 2.00000
21 -11.4012 2.00000
22 -11.3846 2.00000
23 -11.2767 2.00000
24 -11.0051 2.00000
25 -10.8299 2.00000
26 -10.7541 2.00000
27 -10.4948 2.00000
28 -10.3505 2.00000
29 -10.1799 2.00000
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31 -9.8851 2.00000
32 -9.3152 2.00000
33 -9.0898 2.00000
34 -8.8386 2.00000
35 -8.7916 2.00000
36 -7.8443 2.02871
37 -7.8013 1.92176
38 -7.7802 1.83739
39 -7.5478 0.19283
40 -2.1610 0.00000
41 -1.1375 0.00000
42 0.3534 0.00000
43 0.7585 0.00000
44 0.9380 0.00000
45 1.2735 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0288 2.00000
2 -31.2035 2.00000
3 -30.5203 2.00000
4 -30.5104 2.00000
5 -30.3033 2.00000
6 -29.5712 2.00000
7 -29.1370 2.00000
8 -28.8585 2.00000
9 -26.7579 2.00000
10 -21.3907 2.00000
11 -15.3174 2.00000
12 -14.8341 2.00000
13 -13.8112 2.00000
14 -13.3860 2.00000
15 -13.2197 2.00000
16 -12.7330 2.00000
17 -12.6908 2.00000
18 -12.2662 2.00000
19 -11.8445 2.00000
20 -11.5862 2.00000
21 -11.4026 2.00000
22 -11.3860 2.00000
23 -11.2778 2.00000
24 -11.0064 2.00000
25 -10.8313 2.00000
26 -10.7553 2.00000
27 -10.4962 2.00000
28 -10.3518 2.00000
29 -10.1811 2.00000
30 -10.0209 2.00000
31 -9.8863 2.00000
32 -9.3168 2.00000
33 -9.0913 2.00000
34 -8.8401 2.00000
35 -8.7931 2.00000
36 -7.8462 2.03171
37 -7.8030 1.92759
38 -7.7826 1.84809
39 -7.5499 0.20301
40 -2.1719 0.00000
41 -1.1058 0.00000
42 0.3591 0.00000
43 0.7691 0.00000
44 1.0056 0.00000
45 1.0493 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0288 2.00000
2 -31.2031 2.00000
3 -30.5203 2.00000
4 -30.5107 2.00000
5 -30.3032 2.00000
6 -29.5710 2.00000
7 -29.1373 2.00000
8 -28.8584 2.00000
9 -26.7579 2.00000
10 -21.3907 2.00000
11 -15.3175 2.00000
12 -14.8344 2.00000
13 -13.8110 2.00000
14 -13.3856 2.00000
15 -13.2194 2.00000
16 -12.7339 2.00000
17 -12.6908 2.00000
18 -12.2665 2.00000
19 -11.8441 2.00000
20 -11.5865 2.00000
21 -11.4018 2.00000
22 -11.3864 2.00000
23 -11.2754 2.00000
24 -11.0065 2.00000
25 -10.8320 2.00000
26 -10.7562 2.00000
27 -10.4968 2.00000
28 -10.3522 2.00000
29 -10.1794 2.00000
30 -10.0214 2.00000
31 -9.8887 2.00000
32 -9.3167 2.00000
33 -9.0905 2.00000
34 -8.8403 2.00000
35 -8.7933 2.00000
36 -7.8462 2.03171
37 -7.8031 1.92779
38 -7.7817 1.84413
39 -7.5496 0.20162
40 -2.1629 0.00000
41 -1.0193 0.00000
42 -0.0486 0.00000
43 0.8941 0.00000
44 1.0230 0.00000
45 1.2895 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0288 2.00000
2 -31.2032 2.00000
3 -30.5203 2.00000
4 -30.5107 2.00000
5 -30.3035 2.00000
6 -29.5710 2.00000
7 -29.1370 2.00000
8 -28.8585 2.00000
9 -26.7579 2.00000
10 -21.3907 2.00000
11 -15.3174 2.00000
12 -14.8341 2.00000
13 -13.8111 2.00000
14 -13.3861 2.00000
15 -13.2198 2.00000
16 -12.7334 2.00000
17 -12.6907 2.00000
18 -12.2665 2.00000
19 -11.8448 2.00000
20 -11.5863 2.00000
21 -11.4023 2.00000
22 -11.3859 2.00000
23 -11.2776 2.00000
24 -11.0061 2.00000
25 -10.8315 2.00000
26 -10.7553 2.00000
27 -10.4960 2.00000
28 -10.3523 2.00000
29 -10.1813 2.00000
30 -10.0214 2.00000
31 -9.8863 2.00000
32 -9.3169 2.00000
33 -9.0913 2.00000
34 -8.8400 2.00000
35 -8.7928 2.00000
36 -7.8465 2.03208
37 -7.8031 1.92772
38 -7.7819 1.84538
39 -7.5490 0.19854
40 -2.1637 0.00000
41 -1.1051 0.00000
42 0.3634 0.00000
43 0.5393 0.00000
44 1.0109 0.00000
45 1.3258 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.0287 2.00000
2 -31.2031 2.00000
3 -30.5204 2.00000
4 -30.5105 2.00000
5 -30.3031 2.00000
6 -29.5710 2.00000
7 -29.1371 2.00000
8 -28.8585 2.00000
9 -26.7577 2.00000
10 -21.3907 2.00000
11 -15.3174 2.00000
12 -14.8343 2.00000
13 -13.8111 2.00000
14 -13.3855 2.00000
15 -13.2195 2.00000
16 -12.7337 2.00000
17 -12.6908 2.00000
18 -12.2664 2.00000
19 -11.8440 2.00000
20 -11.5867 2.00000
21 -11.4018 2.00000
22 -11.3862 2.00000
23 -11.2755 2.00000
24 -11.0064 2.00000
25 -10.8318 2.00000
26 -10.7561 2.00000
27 -10.4964 2.00000
28 -10.3522 2.00000
29 -10.1794 2.00000
30 -10.0214 2.00000
31 -9.8886 2.00000
32 -9.3166 2.00000
33 -9.0901 2.00000
34 -8.8402 2.00000
35 -8.7936 2.00000
36 -7.8455 2.03063
37 -7.8030 1.92760
38 -7.7816 1.84391
39 -7.5504 0.20567
40 -2.1700 0.00000
41 -0.9918 0.00000
42 0.0062 0.00000
43 0.9293 0.00000
44 1.0929 0.00000
45 1.1384 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.0287 2.00000
2 -31.2033 2.00000
3 -30.5203 2.00000
4 -30.5104 2.00000
5 -30.3033 2.00000
6 -29.5709 2.00000
7 -29.1368 2.00000
8 -28.8586 2.00000
9 -26.7578 2.00000
10 -21.3907 2.00000
11 -15.3175 2.00000
12 -14.8344 2.00000
13 -13.8110 2.00000
14 -13.3855 2.00000
15 -13.2197 2.00000
16 -12.7335 2.00000
17 -12.6907 2.00000
18 -12.2663 2.00000
19 -11.8440 2.00000
20 -11.5868 2.00000
21 -11.4019 2.00000
22 -11.3864 2.00000
23 -11.2754 2.00000
24 -11.0064 2.00000
25 -10.8319 2.00000
26 -10.7559 2.00000
27 -10.4965 2.00000
28 -10.3521 2.00000
29 -10.1794 2.00000
30 -10.0217 2.00000
31 -9.8885 2.00000
32 -9.3169 2.00000
33 -9.0905 2.00000
34 -8.8400 2.00000
35 -8.7935 2.00000
36 -7.8460 2.03133
37 -7.8031 1.92773
38 -7.7814 1.84303
39 -7.5492 0.19997
40 -2.1625 0.00000
41 -0.9909 0.00000
42 0.0058 0.00000
43 0.6747 0.00000
44 1.0831 0.00000
45 1.1550 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.0287 2.00000
2 -31.2033 2.00000
3 -30.5201 2.00000
4 -30.5105 2.00000
5 -30.3033 2.00000
6 -29.5712 2.00000
7 -29.1369 2.00000
8 -28.8583 2.00000
9 -26.7578 2.00000
10 -21.3906 2.00000
11 -15.3173 2.00000
12 -14.8340 2.00000
13 -13.8111 2.00000
14 -13.3863 2.00000
15 -13.2197 2.00000
16 -12.7331 2.00000
17 -12.6905 2.00000
18 -12.2660 2.00000
19 -11.8446 2.00000
20 -11.5862 2.00000
21 -11.4025 2.00000
22 -11.3859 2.00000
23 -11.2777 2.00000
24 -11.0063 2.00000
25 -10.8316 2.00000
26 -10.7552 2.00000
27 -10.4959 2.00000
28 -10.3520 2.00000
29 -10.1813 2.00000
30 -10.0210 2.00000
31 -9.8860 2.00000
32 -9.3165 2.00000
33 -9.0916 2.00000
34 -8.8401 2.00000
35 -8.7932 2.00000
36 -7.8458 2.03110
37 -7.8028 1.92678
38 -7.7819 1.84541
39 -7.5498 0.20269
40 -2.1708 0.00000
41 -1.0765 0.00000
42 0.3795 0.00000
43 0.6333 0.00000
44 0.9879 0.00000
45 1.2691 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.0278 2.00000
2 -31.2023 2.00000
3 -30.5192 2.00000
4 -30.5094 2.00000
5 -30.3024 2.00000
6 -29.5697 2.00000
7 -29.1360 2.00000
8 -28.8574 2.00000
9 -26.7566 2.00000
10 -21.3903 2.00000
11 -15.3169 2.00000
12 -14.8337 2.00000
13 -13.8103 2.00000
14 -13.3850 2.00000
15 -13.2190 2.00000
16 -12.7327 2.00000
17 -12.6897 2.00000
18 -12.2655 2.00000
19 -11.8433 2.00000
20 -11.5858 2.00000
21 -11.4010 2.00000
22 -11.3854 2.00000
23 -11.2746 2.00000
24 -11.0052 2.00000
25 -10.8308 2.00000
26 -10.7549 2.00000
27 -10.4952 2.00000
28 -10.3508 2.00000
29 -10.1785 2.00000
30 -10.0205 2.00000
31 -9.8876 2.00000
32 -9.3156 2.00000
33 -9.0891 2.00000
34 -8.8389 2.00000
35 -8.7927 2.00000
36 -7.8441 2.02846
37 -7.8017 1.92311
38 -7.7802 1.83765
39 -7.5482 0.19488
40 -2.1672 0.00000
41 -0.9658 0.00000
42 0.0519 0.00000
43 0.7568 0.00000
44 1.1199 0.00000
45 1.2043 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
19.965 27.865 -0.002 -0.001 0.001 -0.004 -0.001 0.003
27.865 38.895 -0.003 -0.001 0.002 -0.006 -0.001 0.004
-0.002 -0.003 4.394 -0.000 0.001 8.200 -0.000 0.002
-0.001 -0.001 -0.000 4.397 -0.000 -0.000 8.205 -0.000
0.001 0.002 0.001 -0.000 4.398 0.002 -0.000 8.207
-0.004 -0.006 8.200 -0.000 0.002 15.313 -0.001 0.004
-0.001 -0.001 -0.000 8.205 -0.000 -0.001 15.322 -0.000
0.003 0.004 0.002 -0.000 8.207 0.004 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
12.773 -6.913 1.409 0.186 -0.703 -0.603 -0.078 0.301
-6.913 3.971 -0.940 -0.121 0.466 0.384 0.049 -0.192
1.409 -0.940 4.810 -0.146 0.518 -1.515 0.063 -0.234
0.186 -0.121 -0.146 6.421 0.062 0.064 -2.205 -0.026
-0.703 0.466 0.518 0.062 6.396 -0.234 -0.026 -2.188
-0.603 0.384 -1.515 0.064 -0.234 0.504 -0.026 0.101
-0.078 0.049 0.063 -2.205 -0.026 -0.026 0.793 0.010
0.301 -0.192 -0.234 -0.026 -2.188 0.101 0.010 0.785
------------------------ 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 800.37986 2406.13949 -1459.69260 -191.46602 121.82627 -248.26050
Hartree 2506.66906 4238.78951 615.60342 -182.37895 113.15731 -180.02482
E(xc) -406.83970 -407.41793 -407.98445 0.21525 0.07488 -0.33541
Local -4362.65123 -7761.94456 -251.78374 377.28988 -241.78877 428.12511
n-local -301.46207 -311.95066 -304.62596 -2.27375 -1.38556 1.89825
augment 146.42141 155.09560 151.33734 0.39827 1.38811 -0.83859
Kinetic 1587.10917 1648.29991 1625.76211 -2.17689 6.87697 -0.83823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2948677 -12.9100087 -11.3052407 -0.3922200 0.1492082 -0.2741797
in kB -16.4942036 -20.6841233 -18.1130004 -0.6284059 0.2390580 -0.4392845
external PRESSURE = -18.4304425 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
-----------------------------------------------------------------------------------------------
0.265E+02 -.393E+02 -.543E+01 -.275E+02 0.410E+02 0.577E+01 0.971E+00 -.136E+01 -.321E+00 0.295E-02 -.514E-02 -.429E-03
0.291E+02 0.183E+02 -.441E+01 -.332E+02 -.254E+02 0.520E+01 0.361E+01 0.705E+01 -.685E+00 -.212E-02 0.632E-02 0.131E-02
0.668E+02 -.711E+01 -.475E+02 -.842E+02 -.967E+01 0.540E+02 0.173E+02 0.167E+02 -.647E+01 0.237E-03 0.450E-02 0.128E-02
0.191E+02 -.214E+03 0.345E+03 -.151E+02 0.238E+03 -.390E+03 -.391E+01 -.245E+02 0.449E+02 0.182E-02 -.617E-02 0.267E-02
-.141E+03 -.225E+03 -.309E+03 0.166E+03 0.251E+03 0.346E+03 -.254E+02 -.258E+02 -.367E+02 0.151E-03 -.703E-02 -.292E-02
0.388E+03 -.100E+03 -.104E+03 -.439E+03 0.962E+02 0.117E+03 0.511E+02 0.360E+01 -.130E+02 0.543E-02 -.332E-02 -.104E-02
0.353E+03 0.427E+01 -.231E+03 -.387E+03 0.115E+02 0.253E+03 0.341E+02 -.156E+02 -.217E+02 0.519E-02 0.628E-02 -.141E-02
-.387E+02 0.280E+03 -.326E+03 0.531E+02 -.314E+03 0.359E+03 -.143E+02 0.337E+02 -.334E+02 -.611E-02 0.351E-02 0.263E-02
-.465E+03 -.153E+03 0.508E+02 0.514E+03 0.162E+03 -.596E+02 -.492E+02 -.936E+01 0.887E+01 -.161E-01 0.156E-02 0.355E-02
0.280E+03 0.198E+03 0.315E+03 -.308E+03 -.218E+03 -.349E+03 0.273E+02 0.195E+02 0.332E+02 -.122E-02 0.357E-02 0.789E-03
-.186E+03 0.693E+02 0.344E+03 0.217E+03 -.681E+02 -.369E+03 -.310E+02 -.117E+01 0.253E+02 -.131E-01 0.148E-01 -.281E-02
-.340E+03 0.163E+03 -.268E+02 0.343E+03 -.165E+03 0.276E+02 -.313E+01 0.181E+01 -.902E+00 -.141E-03 0.209E-02 0.828E-03
-----------------------------------------------------------------------------------------------
-.738E+01 -.462E+01 0.773E+00 0.000E+00 0.853E-13 0.107E-12 0.741E+01 0.461E+01 -.783E+00 -.230E-01 0.209E-01 0.445E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01710 7.55442 5.39427 -0.036943 0.316456 0.010373
3.19496 3.94794 5.13591 -0.470009 -0.039665 0.104688
3.83127 5.92388 5.27519 -0.095841 -0.038235 0.045422
3.15478 8.28822 3.99953 0.121296 -0.176185 0.085486
3.81107 8.32808 6.52155 -0.004418 -0.116221 -0.090637
1.50051 7.44271 5.77529 -0.121528 -0.169668 0.037342
1.97027 4.67756 5.94847 0.202291 0.129630 -0.077080
3.65520 2.88103 6.22082 0.099298 0.200870 0.004581
5.14045 6.28886 5.03570 -0.033734 -0.184565 0.020235
2.27157 3.30051 3.98989 0.120000 0.089457 0.026028
4.54911 3.99921 4.15520 0.159942 0.034090 -0.096733
6.14775 3.09507 5.02089 0.059645 -0.045966 -0.069704
-----------------------------------------------------------------------------------
total drift: 0.013386 0.004968 -0.005787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.8962087589 eV
energy without entropy= -58.8871553422 energy(sigma->0) = -58.89319095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.628 0.943 0.496 2.067
2 0.591 0.886 0.494 1.971
3 1.049 1.885 0.026 2.960
4 1.477 3.742 0.006 5.225
5 1.477 3.742 0.006 5.225
6 1.477 3.746 0.007 5.230
7 1.476 3.739 0.005 5.221
8 1.475 3.749 0.006 5.230
9 1.498 3.623 0.014 5.135
10 1.474 3.747 0.006 5.227
11 1.489 3.681 0.005 5.175
12 1.502 3.531 0.001 5.034
--------------------------------------------------
tot 15.61 37.01 1.07 53.70
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 200.494
User time (sec): 199.374
System time (sec): 1.120
Elapsed time (sec): 200.703
Maximum memory used (kb): 920068.
Average memory used (kb): N/A
Minor page faults: 203355
Major page faults: 0
Voluntary context switches: 3115