./neb0_image04_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 04:36:40
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 0.300 0.754 0.542- 6 1.57 5 1.58 4 1.58 3 1.83
2 0.316 0.399 0.509- 8 1.59 10 1.60 7 1.66 11 1.66 3 2.05
3 0.384 0.591 0.531- 9 1.37 1 1.83 2 2.05
4 0.320 0.820 0.400- 1 1.58
5 0.376 0.834 0.654- 1 1.58
6 0.147 0.741 0.576- 1 1.57
7 0.194 0.480 0.587- 2 1.66
8 0.369 0.305 0.626- 2 1.59
9 0.516 0.623 0.517- 3 1.37
10 0.217 0.327 0.405- 2 1.60
11 0.447 0.404 0.408- 2 1.66
12 0.636 0.294 0.495-
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)
0.299970600 0.753535210 0.541630010
0.316064740 0.398989280 0.508895210
0.384225160 0.591340620 0.531474720
0.320349330 0.819676350 0.399613150
0.376132180 0.834116300 0.653902450
0.147440120 0.741262750 0.575537020
0.194354600 0.480186580 0.586510590
0.368929120 0.305077110 0.626055490
0.516487870 0.623488310 0.516540460
0.217263490 0.327415250 0.404741960
0.447212890 0.404147590 0.407810910
0.635973660 0.293516520 0.494558750
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)
0.29997060 0.75353521 0.54163001
0.31606474 0.39898928 0.50889521
0.38422516 0.59134062 0.53147472
0.32034933 0.81967635 0.39961315
0.37613218 0.83411630 0.65390245
0.14744012 0.74126275 0.57553702
0.19435460 0.48018658 0.58651059
0.36892912 0.30507711 0.62605549
0.51648787 0.62348831 0.51654046
0.21726349 0.32741525 0.40474196
0.44721289 0.40414759 0.40781091
0.63597366 0.29351652 0.49455875
position of ions in cartesian coordinates (Angst):
2.99970600 7.53535210 5.41630010
3.16064740 3.98989280 5.08895210
3.84225160 5.91340620 5.31474720
3.20349330 8.19676350 3.99613150
3.76132180 8.34116300 6.53902450
1.47440120 7.41262750 5.75537020
1.94354600 4.80186580 5.86510590
3.68929120 3.05077110 6.26055490
5.16487870 6.23488310 5.16540460
2.17263490 3.27415250 4.04741960
4.47212890 4.04147590 4.07810910
6.35973660 2.93516520 4.94558750
--------------------------------------------------------------------------------------------------------
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 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. 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 2283
Maximum index for augmentation-charges 4055 (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) : 0.7909329E+03 (-0.2591704E+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 = 1690.37272834
-Hartree energ DENC = -7193.35538271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02404519
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00388072
eigenvalues EBANDS = -453.92623291
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.93290730 eV
energy without entropy = 790.92902658 energy(sigma->0) = 790.93161372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6901592E+03 (-0.6719679E+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 = 1690.37272834
-Hartree energ DENC = -7193.35538271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02404519
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00740510
eigenvalues EBANDS = -1144.07411400
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.77374039 eV
energy without entropy = 100.78114548 energy(sigma->0) = 100.77620875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 815
total energy-change (2. order) :-0.1619079E+03 (-0.1611922E+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 = 1690.37272834
-Hartree energ DENC = -7193.35538271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02404519
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00147847
eigenvalues EBANDS = -1305.99089373
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.13415578 eV
energy without entropy = -61.13563425 energy(sigma->0) = -61.13464860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4813213E+01 (-0.4799274E+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 = 1690.37272834
-Hartree energ DENC = -7193.35538271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02404519
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161426
eigenvalues EBANDS = -1310.81424267
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.94736892 eV
energy without entropy = -65.95898319 energy(sigma->0) = -65.95124034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.8326895E-01 (-0.8314460E-01)
number of electron 75.9999722 magnetization
augmentation part 12.0903159 magnetization
Broyden mixing:
rms(total) = 0.20560E+01 rms(broyden)= 0.20519E+01
rms(prec ) = 0.26058E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7193.35538271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02404519
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -1310.89749361
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.03063787 eV
energy without entropy = -66.04223412 energy(sigma->0) = -66.03450329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.7279159E+00 (-0.1212230E+02)
number of electron 75.9999785 magnetization
augmentation part 10.9993929 magnetization
Broyden mixing:
rms(total) = 0.20535E+01 rms(broyden)= 0.20469E+01
rms(prec ) = 0.26797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5045
0.5045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7290.52173885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95891562
PAW double counting = 6488.66075320 -6503.61699153
entropy T*S EENTRO = -0.07772213
eigenvalues EBANDS = -1216.81117041
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.30272196 eV
energy without entropy = -65.22499983 energy(sigma->0) = -65.27681459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 955
total energy-change (2. order) : 0.5624396E+01 (-0.2117980E+01)
number of electron 75.9999737 magnetization
augmentation part 11.2758386 magnetization
Broyden mixing:
rms(total) = 0.10379E+01 rms(broyden)= 0.10302E+01
rms(prec ) = 0.14208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8020
1.2495 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7289.77019849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62920331
PAW double counting = 6954.70140455 -6968.65644080
entropy T*S EENTRO = 0.03107629
eigenvalues EBANDS = -1212.71860252
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67832552 eV
energy without entropy = -59.70940181 energy(sigma->0) = -59.68868429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7494041E+00 (-0.2687224E+01)
number of electron 75.9999777 magnetization
augmentation part 11.0426659 magnetization
Broyden mixing:
rms(total) = 0.13632E+01 rms(broyden)= 0.13567E+01
rms(prec ) = 0.19292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
1.2610 0.5702 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7295.48722521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23136939
PAW double counting = 7862.59228821 -7875.77486933
entropy T*S EENTRO = -0.12541799
eigenvalues EBANDS = -1208.96910683
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.42772962 eV
energy without entropy = -60.30231164 energy(sigma->0) = -60.38592363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) : 0.1500720E+01 (-0.5121214E+00)
number of electron 75.9999753 magnetization
augmentation part 11.1713042 magnetization
Broyden mixing:
rms(total) = 0.51202E+00 rms(broyden)= 0.49504E+00
rms(prec ) = 0.60694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8754
1.8495 1.0343 0.4055 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7297.73684957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28511150
PAW double counting = 8064.72435541 -8077.63619367
entropy T*S EENTRO = 0.02977859
eigenvalues EBANDS = -1205.69844418
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92700979 eV
energy without entropy = -58.95678838 energy(sigma->0) = -58.93693599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3850955E+00 (-0.2357319E+00)
number of electron 75.9999737 magnetization
augmentation part 11.2751932 magnetization
Broyden mixing:
rms(total) = 0.79344E+00 rms(broyden)= 0.79130E+00
rms(prec ) = 0.12268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
2.0479 0.8805 0.5873 0.3578 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7300.56919500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43287113
PAW double counting = 8637.52611943 -8649.80656804
entropy T*S EENTRO = 0.04423140
eigenvalues EBANDS = -1204.04479634
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.31210529 eV
energy without entropy = -59.35633668 energy(sigma->0) = -59.32684908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.3520570E+00 (-0.2746484E+00)
number of electron 75.9999769 magnetization
augmentation part 11.0897368 magnetization
Broyden mixing:
rms(total) = 0.63439E+00 rms(broyden)= 0.62774E+00
rms(prec ) = 0.88651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
2.0547 0.8758 0.8758 0.5349 0.2220 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7302.38513854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62342291
PAW double counting = 8761.43790363 -8773.67544794
entropy T*S EENTRO = -0.05341560
eigenvalues EBANDS = -1202.01260491
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96004831 eV
energy without entropy = -58.90663271 energy(sigma->0) = -58.94224311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1646052E+00 (-0.3859223E+00)
number of electron 75.9999740 magnetization
augmentation part 11.2490995 magnetization
Broyden mixing:
rms(total) = 0.74892E+00 rms(broyden)= 0.74435E+00
rms(prec ) = 0.11548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
2.3929 1.3550 0.8760 0.7592 0.4544 0.2096 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7303.50035337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64558246
PAW double counting = 8778.11581246 -8790.31535904
entropy T*S EENTRO = 0.05993924
eigenvalues EBANDS = -1201.23550738
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.12465350 eV
energy without entropy = -59.18459274 energy(sigma->0) = -59.14463325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.1629539E+00 (-0.1826257E+00)
number of electron 75.9999768 magnetization
augmentation part 11.0866595 magnetization
Broyden mixing:
rms(total) = 0.56297E+00 rms(broyden)= 0.55819E+00
rms(prec ) = 0.85727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
2.4198 1.4526 0.9624 0.5124 0.5124 0.3254 0.2018 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.61805560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75375480
PAW double counting = 8855.71354070 -8867.82185574
entropy T*S EENTRO = -0.10031180
eigenvalues EBANDS = -1199.99400407
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96169957 eV
energy without entropy = -58.86138778 energy(sigma->0) = -58.92826231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) : 0.2528435E-01 (-0.4705595E-01)
number of electron 75.9999753 magnetization
augmentation part 11.1719570 magnetization
Broyden mixing:
rms(total) = 0.18491E+00 rms(broyden)= 0.18149E+00
rms(prec ) = 0.28416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
2.4639 1.5878 0.9982 0.7310 0.7310 0.4424 0.3074 0.2037 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.87105124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73588078
PAW double counting = 8848.45195270 -8860.55029186
entropy T*S EENTRO = -0.03019991
eigenvalues EBANDS = -1199.77793782
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93641522 eV
energy without entropy = -58.90621531 energy(sigma->0) = -58.92634859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.1234555E-01 (-0.1875053E-02)
number of electron 75.9999755 magnetization
augmentation part 11.1611239 magnetization
Broyden mixing:
rms(total) = 0.55891E-01 rms(broyden)= 0.55567E-01
rms(prec ) = 0.85034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
2.4581 1.9585 0.9696 0.7811 0.7811 0.5523 0.5523 0.3320 0.2034 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.66503544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71733157
PAW double counting = 8838.12595505 -8850.20202997
entropy T*S EENTRO = -0.05576447
eigenvalues EBANDS = -1199.97444964
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94876078 eV
energy without entropy = -58.89299630 energy(sigma->0) = -58.93017262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 937
total energy-change (2. order) :-0.6265630E-01 (-0.2295652E-01)
number of electron 75.9999744 magnetization
augmentation part 11.2260030 magnetization
Broyden mixing:
rms(total) = 0.56441E+00 rms(broyden)= 0.56334E+00
rms(prec ) = 0.87626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8734
2.3244 2.3244 0.9173 0.9173 0.7049 0.7049 0.4931 0.4931 0.3213 0.2034
0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.65099498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69359419
PAW double counting = 8807.52281794 -8819.59066173
entropy T*S EENTRO = 0.03865063
eigenvalues EBANDS = -1200.13005527
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.01141708 eV
energy without entropy = -59.05006771 energy(sigma->0) = -59.02430063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 841
total energy-change (2. order) : 0.7906008E-01 (-0.9710125E-02)
number of electron 75.9999751 magnetization
augmentation part 11.1837350 magnetization
Broyden mixing:
rms(total) = 0.21876E+00 rms(broyden)= 0.21814E+00
rms(prec ) = 0.34041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
2.6291 2.2927 1.0513 0.9815 0.9815 0.7116 0.7116 0.4638 0.4638 0.3295
0.2034 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.42788371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70949407
PAW double counting = 8796.05944559 -8808.12116259
entropy T*S EENTRO = -0.03039633
eigenvalues EBANDS = -1200.22708616
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93235700 eV
energy without entropy = -58.90196067 energy(sigma->0) = -58.92222489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.1452366E-01 (-0.5911172E-03)
number of electron 75.9999753 magnetization
augmentation part 11.1728128 magnetization
Broyden mixing:
rms(total) = 0.13331E+00 rms(broyden)= 0.13298E+00
rms(prec ) = 0.20676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
3.0274 2.3143 1.5151 0.9376 0.9376 0.7087 0.7087 0.4993 0.4667 0.4667
0.3273 0.2034 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.44361271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70375408
PAW double counting = 8797.93296117 -8809.99198098
entropy T*S EENTRO = -0.04498449
eigenvalues EBANDS = -1200.20824987
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94688066 eV
energy without entropy = -58.90189618 energy(sigma->0) = -58.93188583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) :-0.5892076E-02 (-0.1653329E-02)
number of electron 75.9999756 magnetization
augmentation part 11.1547420 magnetization
Broyden mixing:
rms(total) = 0.24079E-01 rms(broyden)= 0.20893E-01
rms(prec ) = 0.30041E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9638
3.0510 2.3482 1.8408 0.9372 0.9028 0.9028 0.7081 0.7081 0.4864 0.4864
0.2034 0.2034 0.3265 0.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.38681106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70010764
PAW double counting = 8799.28234375 -8811.34074405
entropy T*S EENTRO = -0.06530819
eigenvalues EBANDS = -1200.24759296
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95277274 eV
energy without entropy = -58.88746456 energy(sigma->0) = -58.93100335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.6722480E-02 (-0.7862907E-04)
number of electron 75.9999756 magnetization
augmentation part 11.1582911 magnetization
Broyden mixing:
rms(total) = 0.16815E-01 rms(broyden)= 0.16712E-01
rms(prec ) = 0.25835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
3.3094 2.4334 2.0246 1.0283 1.0283 0.9961 0.6991 0.6991 0.7004 0.2034
0.2034 0.4647 0.4647 0.3268 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.35901491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69359386
PAW double counting = 8802.45749187 -8814.51967284
entropy T*S EENTRO = -0.06038328
eigenvalues EBANDS = -1200.27674205
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95949522 eV
energy without entropy = -58.89911194 energy(sigma->0) = -58.93936746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.1726564E-02 (-0.3983144E-03)
number of electron 75.9999757 magnetization
augmentation part 11.1498810 magnetization
Broyden mixing:
rms(total) = 0.54959E-01 rms(broyden)= 0.54742E-01
rms(prec ) = 0.84979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
4.3301 2.4038 2.4038 1.6173 0.9416 0.9416 0.9478 0.7170 0.7170 0.2034
0.2034 0.4863 0.4863 0.4403 0.3264 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.30852356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69201272
PAW double counting = 8805.45711237 -8817.52257832
entropy T*S EENTRO = -0.06903673
eigenvalues EBANDS = -1200.31544040
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96122179 eV
energy without entropy = -58.89218506 energy(sigma->0) = -58.93820954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.6756925E-04 (-0.7879385E-04)
number of electron 75.9999757 magnetization
augmentation part 11.1532676 magnetization
Broyden mixing:
rms(total) = 0.23184E-01 rms(broyden)= 0.23145E-01
rms(prec ) = 0.35724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
5.6901 2.4940 2.4940 1.7750 0.9494 0.9494 0.9641 0.9641 0.7187 0.7187
0.2034 0.2034 0.4904 0.4904 0.3265 0.3925 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.32652165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69126244
PAW double counting = 8808.74877830 -8820.81804907
entropy T*S EENTRO = -0.06477103
eigenvalues EBANDS = -1200.29708534
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96115422 eV
energy without entropy = -58.89638319 energy(sigma->0) = -58.93956387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5070628E-03 (-0.2115115E-04)
number of electron 75.9999756 magnetization
augmentation part 11.1546549 magnetization
Broyden mixing:
rms(total) = 0.11412E-01 rms(broyden)= 0.11356E-01
rms(prec ) = 0.17688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
6.1033 2.5559 2.5559 2.0298 1.1147 1.0186 1.0186 0.7203 0.7203 0.8208
0.8208 0.2034 0.2034 0.4872 0.4872 0.3265 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.32996757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69069195
PAW double counting = 8809.61375006 -8821.68385175
entropy T*S EENTRO = -0.06359226
eigenvalues EBANDS = -1200.29392384
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96166128 eV
energy without entropy = -58.89806902 energy(sigma->0) = -58.94046386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3465778E-03 (-0.3848664E-04)
number of electron 75.9999756 magnetization
augmentation part 11.1573954 magnetization
Broyden mixing:
rms(total) = 0.11418E-01 rms(broyden)= 0.11287E-01
rms(prec ) = 0.17502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
6.4493 2.6998 2.6998 2.1765 1.4803 0.9517 0.9517 0.9138 0.9138 0.7215
0.7215 0.2034 0.2034 0.4902 0.4902 0.3265 0.4530 0.3851 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.33168404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68980085
PAW double counting = 8809.20712699 -8821.27723465
entropy T*S EENTRO = -0.06072991
eigenvalues EBANDS = -1200.29451922
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96200786 eV
energy without entropy = -58.90127795 energy(sigma->0) = -58.94176455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1427042E-03 (-0.1224428E-04)
number of electron 75.9999756 magnetization
augmentation part 11.1560071 magnetization
Broyden mixing:
rms(total) = 0.12489E-02 rms(broyden)= 0.11537E-02
rms(prec ) = 0.16096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
6.6496 3.0003 2.3386 2.0900 1.7552 1.0485 0.9204 0.9204 0.9305 0.9305
0.7194 0.7194 0.2034 0.2034 0.4876 0.4876 0.3265 0.4458 0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.32280088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68958668
PAW double counting = 8808.94136848 -8821.01129823
entropy T*S EENTRO = -0.06226565
eigenvalues EBANDS = -1200.30197310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96215056 eV
energy without entropy = -58.89988492 energy(sigma->0) = -58.94139535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.7510521E-04 (-0.3651654E-05)
number of electron 75.9999756 magnetization
augmentation part 11.1567861 magnetization
Broyden mixing:
rms(total) = 0.55628E-02 rms(broyden)= 0.55521E-02
rms(prec ) = 0.86183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
7.4500 3.3534 2.4627 2.4627 2.0214 1.0396 1.0396 1.0228 1.0228 0.9267
0.9267 0.7198 0.7198 0.2034 0.2034 0.4881 0.4881 0.3265 0.3879 0.3879
0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.32140078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68930247
PAW double counting = 8808.77528291 -8820.84517956
entropy T*S EENTRO = -0.06151840
eigenvalues EBANDS = -1200.30394444
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96222567 eV
energy without entropy = -58.90070726 energy(sigma->0) = -58.94171953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3030285E-04 (-0.1197269E-05)
number of electron 75.9999756 magnetization
augmentation part 11.1563071 magnetization
Broyden mixing:
rms(total) = 0.14119E-02 rms(broyden)= 0.13904E-02
rms(prec ) = 0.21181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
7.6033 3.6151 2.5828 2.5828 1.6445 1.6445 1.2795 0.9968 0.9968 0.9759
0.9270 0.9270 0.7197 0.7197 0.2034 0.2034 0.4882 0.4882 0.3265 0.3878
0.3878 0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.32007703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68935840
PAW double counting = 8808.65491648 -8820.72454896
entropy T*S EENTRO = -0.06212620
eigenvalues EBANDS = -1200.30501079
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96225597 eV
energy without entropy = -58.90012977 energy(sigma->0) = -58.94154724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1632052E-04 (-0.6220887E-06)
number of electron 75.9999756 magnetization
augmentation part 11.1559972 magnetization
Broyden mixing:
rms(total) = 0.12501E-02 rms(broyden)= 0.12313E-02
rms(prec ) = 0.19016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
7.6479 3.9675 2.4231 2.4231 2.1826 2.1826 1.0470 1.0470 0.7198 0.7198
0.9667 0.9471 0.9471 0.8582 0.8582 0.2034 0.2034 0.4882 0.4882 0.3265
0.3878 0.3878 0.4256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.32190087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68945731
PAW double counting = 8808.59437013 -8820.66392440
entropy T*S EENTRO = -0.06242339
eigenvalues EBANDS = -1200.30308319
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96227229 eV
energy without entropy = -58.89984890 energy(sigma->0) = -58.94146449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.8347238E-05 (-0.7659959E-07)
number of electron 75.9999756 magnetization
augmentation part 11.1559972 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1690.37272834
-Hartree energ DENC = -7304.32530423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68957066
PAW double counting = 8808.61171715 -8820.68131880
entropy T*S EENTRO = -0.06239031
eigenvalues EBANDS = -1200.29978723
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96228064 eV
energy without entropy = -58.89989033 energy(sigma->0) = -58.94148387
--------------------------------------------------------------------------------------------------------
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 -96.8296 2 -95.7776 3 -77.6553 4 -86.6656 5 -86.6693
6 -86.6351 7 -85.2995 8 -85.2103 9 -88.5902 10 -84.9633
11 -85.5036 12 -84.2085
E-fermi : -7.7375 XC(G=0): -2.2179 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.2912 2.00000
2 -31.3185 2.00000
3 -30.6438 2.00000
4 -30.6358 2.00000
5 -30.0424 2.00000
6 -29.3177 2.00000
7 -29.1529 2.00000
8 -28.8112 2.00000
9 -26.6414 2.00000
10 -21.5340 2.00000
11 -15.4941 2.00000
12 -14.9213 2.00000
13 -13.9152 2.00000
14 -13.4288 2.00000
15 -13.3200 2.00000
16 -12.8541 2.00000
17 -12.8000 2.00000
18 -12.0490 2.00000
19 -11.7413 2.00000
20 -11.6663 2.00000
21 -11.5039 2.00000
22 -11.4906 2.00000
23 -11.2060 2.00000
24 -10.9757 2.00000
25 -10.8535 2.00000
26 -10.6010 2.00000
27 -10.4685 2.00000
28 -10.3225 2.00000
29 -10.1006 2.00000
30 -9.9516 2.00000
31 -9.8281 2.00000
32 -9.1713 2.00000
33 -9.0769 2.00000
34 -8.7599 2.00000
35 -8.6766 2.00000
36 -7.8951 1.97366
37 -7.8474 1.79193
38 -7.8450 1.77968
39 -7.6650 0.42891
40 -2.1138 0.00000
41 -1.1076 0.00000
42 0.3912 0.00000
43 0.8532 0.00000
44 0.9225 0.00000
45 1.1973 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.2923 2.00000
2 -31.3200 2.00000
3 -30.6453 2.00000
4 -30.6368 2.00000
5 -30.0435 2.00000
6 -29.3193 2.00000
7 -29.1540 2.00000
8 -28.8126 2.00000
9 -26.6429 2.00000
10 -21.5344 2.00000
11 -15.4951 2.00000
12 -14.9221 2.00000
13 -13.9160 2.00000
14 -13.4301 2.00000
15 -13.3207 2.00000
16 -12.8548 2.00000
17 -12.8012 2.00000
18 -12.0501 2.00000
19 -11.7425 2.00000
20 -11.6673 2.00000
21 -11.5054 2.00000
22 -11.4920 2.00000
23 -11.2073 2.00000
24 -10.9773 2.00000
25 -10.8547 2.00000
26 -10.6023 2.00000
27 -10.4700 2.00000
28 -10.3238 2.00000
29 -10.1018 2.00000
30 -9.9530 2.00000
31 -9.8293 2.00000
32 -9.1727 2.00000
33 -9.0785 2.00000
34 -8.7615 2.00000
35 -8.6783 2.00000
36 -7.8971 1.97907
37 -7.8490 1.79982
38 -7.8466 1.78789
39 -7.6671 0.44292
40 -2.1262 0.00000
41 -1.0711 0.00000
42 0.4166 0.00000
43 0.7380 0.00000
44 1.0016 0.00000
45 1.1328 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.2924 2.00000
2 -31.3197 2.00000
3 -30.6452 2.00000
4 -30.6373 2.00000
5 -30.0437 2.00000
6 -29.3192 2.00000
7 -29.1542 2.00000
8 -28.8123 2.00000
9 -26.6429 2.00000
10 -21.5344 2.00000
11 -15.4950 2.00000
12 -14.9225 2.00000
13 -13.9161 2.00000
14 -13.4296 2.00000
15 -13.3205 2.00000
16 -12.8554 2.00000
17 -12.8014 2.00000
18 -12.0501 2.00000
19 -11.7406 2.00000
20 -11.6691 2.00000
21 -11.5052 2.00000
22 -11.4913 2.00000
23 -11.2057 2.00000
24 -10.9774 2.00000
25 -10.8552 2.00000
26 -10.6026 2.00000
27 -10.4702 2.00000
28 -10.3245 2.00000
29 -10.1014 2.00000
30 -9.9536 2.00000
31 -9.8306 2.00000
32 -9.1726 2.00000
33 -9.0782 2.00000
34 -8.7615 2.00000
35 -8.6785 2.00000
36 -7.8968 1.97823
37 -7.8489 1.79962
38 -7.8466 1.78773
39 -7.6669 0.44178
40 -2.1146 0.00000
41 -1.0010 0.00000
42 0.0069 0.00000
43 0.9496 0.00000
44 1.0234 0.00000
45 1.2580 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.2924 2.00000
2 -31.3197 2.00000
3 -30.6455 2.00000
4 -30.6368 2.00000
5 -30.0438 2.00000
6 -29.3189 2.00000
7 -29.1538 2.00000
8 -28.8129 2.00000
9 -26.6429 2.00000
10 -21.5344 2.00000
11 -15.4951 2.00000
12 -14.9222 2.00000
13 -13.9159 2.00000
14 -13.4301 2.00000
15 -13.3207 2.00000
16 -12.8552 2.00000
17 -12.8013 2.00000
18 -12.0501 2.00000
19 -11.7424 2.00000
20 -11.6674 2.00000
21 -11.5051 2.00000
22 -11.4919 2.00000
23 -11.2074 2.00000
24 -10.9774 2.00000
25 -10.8546 2.00000
26 -10.6020 2.00000
27 -10.4704 2.00000
28 -10.3238 2.00000
29 -10.1017 2.00000
30 -9.9531 2.00000
31 -9.8293 2.00000
32 -9.1728 2.00000
33 -9.0785 2.00000
34 -8.7615 2.00000
35 -8.6781 2.00000
36 -7.8973 1.97953
37 -7.8489 1.79941
38 -7.8466 1.78785
39 -7.6670 0.44248
40 -2.1155 0.00000
41 -1.0719 0.00000
42 0.3685 0.00000
43 0.5901 0.00000
44 1.0575 0.00000
45 1.2971 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.2923 2.00000
2 -31.3196 2.00000
3 -30.6452 2.00000
4 -30.6371 2.00000
5 -30.0434 2.00000
6 -29.3191 2.00000
7 -29.1541 2.00000
8 -28.8125 2.00000
9 -26.6428 2.00000
10 -21.5344 2.00000
11 -15.4949 2.00000
12 -14.9225 2.00000
13 -13.9160 2.00000
14 -13.4296 2.00000
15 -13.3204 2.00000
16 -12.8553 2.00000
17 -12.8014 2.00000
18 -12.0501 2.00000
19 -11.7405 2.00000
20 -11.6691 2.00000
21 -11.5049 2.00000
22 -11.4914 2.00000
23 -11.2057 2.00000
24 -10.9775 2.00000
25 -10.8549 2.00000
26 -10.6028 2.00000
27 -10.4701 2.00000
28 -10.3240 2.00000
29 -10.1011 2.00000
30 -9.9535 2.00000
31 -9.8308 2.00000
32 -9.1729 2.00000
33 -9.0778 2.00000
34 -8.7615 2.00000
35 -8.6785 2.00000
36 -7.8967 1.97798
37 -7.8490 1.79997
38 -7.8464 1.78703
39 -7.6670 0.44247
40 -2.1236 0.00000
41 -0.9695 0.00000
42 0.0723 0.00000
43 0.9315 0.00000
44 1.0260 0.00000
45 1.2429 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.2923 2.00000
2 -31.3198 2.00000
3 -30.6450 2.00000
4 -30.6371 2.00000
5 -30.0436 2.00000
6 -29.3190 2.00000
7 -29.1539 2.00000
8 -28.8127 2.00000
9 -26.6428 2.00000
10 -21.5344 2.00000
11 -15.4951 2.00000
12 -14.9224 2.00000
13 -13.9160 2.00000
14 -13.4295 2.00000
15 -13.3205 2.00000
16 -12.8553 2.00000
17 -12.8013 2.00000
18 -12.0499 2.00000
19 -11.7406 2.00000
20 -11.6694 2.00000
21 -11.5051 2.00000
22 -11.4914 2.00000
23 -11.2055 2.00000
24 -10.9773 2.00000
25 -10.8549 2.00000
26 -10.6023 2.00000
27 -10.4700 2.00000
28 -10.3242 2.00000
29 -10.1012 2.00000
30 -9.9537 2.00000
31 -9.8308 2.00000
32 -9.1728 2.00000
33 -9.0784 2.00000
34 -8.7611 2.00000
35 -8.6785 2.00000
36 -7.8969 1.97847
37 -7.8488 1.79872
38 -7.8464 1.78702
39 -7.6668 0.44108
40 -2.1139 0.00000
41 -0.9694 0.00000
42 0.0672 0.00000
43 0.6359 0.00000
44 1.1490 0.00000
45 1.2256 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.2923 2.00000
2 -31.3199 2.00000
3 -30.6450 2.00000
4 -30.6369 2.00000
5 -30.0435 2.00000
6 -29.3193 2.00000
7 -29.1538 2.00000
8 -28.8126 2.00000
9 -26.6428 2.00000
10 -21.5343 2.00000
11 -15.4949 2.00000
12 -14.9220 2.00000
13 -13.9159 2.00000
14 -13.4299 2.00000
15 -13.3209 2.00000
16 -12.8551 2.00000
17 -12.8013 2.00000
18 -12.0499 2.00000
19 -11.7425 2.00000
20 -11.6672 2.00000
21 -11.5050 2.00000
22 -11.4919 2.00000
23 -11.2072 2.00000
24 -10.9772 2.00000
25 -10.8546 2.00000
26 -10.6024 2.00000
27 -10.4701 2.00000
28 -10.3236 2.00000
29 -10.1019 2.00000
30 -9.9530 2.00000
31 -9.8291 2.00000
32 -9.1728 2.00000
33 -9.0789 2.00000
34 -8.7613 2.00000
35 -8.6780 2.00000
36 -7.8970 1.97871
37 -7.8489 1.79921
38 -7.8467 1.78840
39 -7.6666 0.43960
40 -2.1251 0.00000
41 -1.0385 0.00000
42 0.4139 0.00000
43 0.6542 0.00000
44 0.9563 0.00000
45 1.2680 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.2914 2.00000
2 -31.3187 2.00000
3 -30.6441 2.00000
4 -30.6360 2.00000
5 -30.0427 2.00000
6 -29.3178 2.00000
7 -29.1530 2.00000
8 -28.8114 2.00000
9 -26.6416 2.00000
10 -21.5340 2.00000
11 -15.4943 2.00000
12 -14.9218 2.00000
13 -13.9152 2.00000
14 -13.4287 2.00000
15 -13.3200 2.00000
16 -12.8545 2.00000
17 -12.8004 2.00000
18 -12.0492 2.00000
19 -11.7397 2.00000
20 -11.6684 2.00000
21 -11.5041 2.00000
22 -11.4906 2.00000
23 -11.2049 2.00000
24 -10.9762 2.00000
25 -10.8539 2.00000
26 -10.6014 2.00000
27 -10.4687 2.00000
28 -10.3228 2.00000
29 -10.1003 2.00000
30 -9.9528 2.00000
31 -9.8296 2.00000
32 -9.1717 2.00000
33 -9.0768 2.00000
34 -8.7600 2.00000
35 -8.6777 2.00000
36 -7.8953 1.97417
37 -7.8477 1.79329
38 -7.8452 1.78107
39 -7.6655 0.43229
40 -2.1205 0.00000
41 -0.9404 0.00000
42 0.1220 0.00000
43 0.7156 0.00000
44 1.1176 0.00000
45 1.2656 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
19.978 27.883 -0.002 0.000 0.000 -0.004 0.000 0.000
27.883 38.921 -0.003 0.000 0.000 -0.005 0.001 0.000
-0.002 -0.003 4.396 -0.000 0.001 8.205 -0.000 0.003
0.000 0.000 -0.000 4.399 -0.000 -0.000 8.210 -0.000
0.000 0.000 0.001 -0.000 4.400 0.003 -0.000 8.211
-0.004 -0.005 8.205 -0.000 0.003 15.322 -0.000 0.005
0.000 0.001 -0.000 8.210 -0.000 -0.000 15.331 -0.000
0.000 0.000 0.003 -0.000 8.211 0.005 -0.000 15.332
total augmentation occupancy for first ion, spin component: 1
12.845 -6.960 1.379 0.058 -0.614 -0.589 -0.025 0.264
-6.960 4.002 -0.918 -0.041 0.415 0.375 0.017 -0.171
1.379 -0.918 4.734 -0.007 0.590 -1.489 0.007 -0.263
0.058 -0.041 -0.007 6.524 -0.009 0.007 -2.246 0.002
-0.614 0.415 0.590 -0.009 6.452 -0.264 0.002 -2.207
-0.589 0.375 -1.489 0.007 -0.264 0.494 -0.004 0.113
-0.025 0.017 0.007 -2.246 0.002 -0.004 0.809 -0.001
0.264 -0.171 -0.263 0.002 -2.207 0.113 -0.001 0.791
------------------------ 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 859.42913 2307.87239 -1476.93372 -155.58481 221.18152 -209.57401
Hartree 2563.32308 4146.04401 595.03951 -169.83670 180.61176 -154.08773
E(xc) -406.85700 -407.45042 -408.06067 0.22334 0.13081 -0.25921
Local -4481.04806 -7570.49489 -211.80414 332.93534 -404.81835 361.73443
n-local -302.10847 -312.33311 -303.55638 -0.89719 -0.39624 0.90031
augment 147.09282 155.03453 150.92748 -0.49001 0.64071 -0.06720
Kinetic 1588.92421 1649.92034 1623.02716 -6.29148 2.85354 1.41561
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1656530 -11.3285094 -11.2821352 0.0584831 0.2037428 0.0622035
in kB -17.8893562 -18.1502809 -18.0759813 0.0937002 0.3264322 0.0996611
external PRESSURE = -18.0385395 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
-----------------------------------------------------------------------------------------------
0.264E+02 -.488E+02 -.105E+02 -.269E+02 0.504E+02 0.104E+02 0.502E+00 -.140E+01 0.605E-03 -.559E-02 0.110E-01 0.480E-03
0.304E+02 0.359E+02 0.863E+01 -.324E+02 -.422E+02 -.801E+01 0.205E+01 0.633E+01 -.475E+00 0.273E-02 -.128E-01 -.279E-02
0.546E+02 -.133E+02 -.466E+02 -.731E+02 -.351E+01 0.508E+02 0.185E+02 0.169E+02 -.409E+01 -.396E-03 -.711E-02 -.343E-02
0.509E+01 -.217E+03 0.352E+03 0.127E+01 0.239E+03 -.398E+03 -.635E+01 -.221E+02 0.461E+02 -.202E-02 0.136E-01 -.677E-02
-.132E+03 -.237E+03 -.307E+03 0.157E+03 0.264E+03 0.344E+03 -.246E+02 -.270E+02 -.368E+02 0.108E-02 0.148E-01 0.551E-02
0.390E+03 -.116E+03 -.959E+02 -.442E+03 0.111E+03 0.108E+03 0.516E+02 0.449E+01 -.116E+02 -.108E-01 0.645E-02 0.135E-02
0.357E+03 0.122E+02 -.213E+03 -.390E+03 0.422E+01 0.233E+03 0.328E+02 -.165E+02 -.200E+02 -.140E-01 -.120E-01 0.228E-02
-.607E+02 0.269E+03 -.336E+03 0.773E+02 -.298E+03 0.372E+03 -.167E+02 0.294E+02 -.358E+02 0.123E-01 -.111E-01 -.382E-02
-.479E+03 -.140E+03 0.119E+02 0.530E+03 0.148E+03 -.179E+02 -.510E+02 -.813E+01 0.614E+01 0.373E-01 -.122E-02 -.647E-02
0.280E+03 0.220E+03 0.291E+03 -.309E+03 -.241E+03 -.321E+03 0.295E+02 0.212E+02 0.306E+02 0.347E-03 -.743E-02 -.278E-02
-.202E+03 0.884E+02 0.348E+03 0.235E+03 -.884E+02 -.374E+03 -.338E+02 -.270E-01 0.257E+02 0.235E-01 -.281E-01 -.103E-02
-.271E+03 0.142E+03 -.893E+00 0.272E+03 -.143E+03 0.844E+00 -.928E+00 0.536E+00 0.282E-01 0.321E-02 -.466E-02 -.163E-02
-----------------------------------------------------------------------------------------------
-.163E+01 -.354E+01 0.304E+00 0.000E+00 0.142E-12 -.711E-14 0.159E+01 0.359E+01 -.260E+00 0.477E-01 -.386E-01 -.191E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99971 7.53535 5.41630 0.017183 0.209550 -0.029928
3.16065 3.98989 5.08895 0.025428 0.016354 0.141477
3.84225 5.91341 5.31475 -0.002362 0.083451 0.103767
3.20349 8.19676 3.99613 0.014116 -0.032656 0.028977
3.76132 8.34116 6.53902 0.009512 -0.080901 -0.027073
1.47440 7.41263 5.75537 -0.053947 0.010331 -0.004432
1.94355 4.80187 5.86511 0.130227 -0.079814 -0.112015
3.68929 3.05077 6.26055 -0.035946 0.107900 -0.084224
5.16488 6.23488 5.16540 0.001398 -0.071046 0.073425
2.17263 3.27415 4.04742 0.146968 -0.093345 0.006033
4.47213 4.04148 4.07811 -0.236107 -0.039843 -0.071439
6.35974 2.93517 4.94559 -0.016470 -0.029982 -0.024569
-----------------------------------------------------------------------------------
total drift: 0.013010 0.007076 0.024641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9622806364 eV
energy without entropy= -58.8998903255 energy(sigma->0) = -58.94148387
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.945 0.498 2.071
2 0.592 0.890 0.498 1.980
3 1.054 1.885 0.027 2.966
4 1.477 3.742 0.006 5.225
5 1.477 3.742 0.006 5.226
6 1.478 3.745 0.007 5.229
7 1.477 3.734 0.005 5.216
8 1.475 3.748 0.006 5.229
9 1.499 3.622 0.014 5.135
10 1.474 3.749 0.006 5.229
11 1.483 3.708 0.005 5.196
12 1.500 3.526 0.000 5.027
--------------------------------------------------
tot 15.61 37.04 1.08 53.73
total amount of memory used by VASP MPI-rank0 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. 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): 199.467
User time (sec): 198.379
System time (sec): 1.088
Elapsed time (sec): 199.701
Maximum memory used (kb): 920856.
Average memory used (kb): N/A
Minor page faults: 206205
Major page faults: 0
Voluntary context switches: 3588