./iterations/neb0_image05_iter81_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:34:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.305 0.768 0.544- 4 1.57 6 1.58 5 1.58 3 1.82
2 0.303 0.365 0.504- 8 1.57 10 1.58 11 1.59 7 1.60
3 0.404 0.615 0.553- 9 1.36 1 1.82
4 0.318 0.831 0.400- 1 1.57
5 0.373 0.857 0.655- 1 1.58
6 0.154 0.742 0.578- 1 1.58
7 0.207 0.472 0.573- 2 1.60
8 0.360 0.274 0.619- 2 1.57
9 0.525 0.648 0.501- 3 1.36
10 0.208 0.290 0.402- 2 1.58
11 0.422 0.414 0.410- 2 1.59
12 0.644 0.294 0.508-
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)
0.305206170 0.768393370 0.543559260
0.303494160 0.364826800 0.503871160
0.403889620 0.615375610 0.553272660
0.318435120 0.831161210 0.399715430
0.373425440 0.856948010 0.655019860
0.153665850 0.742404470 0.578015850
0.206785780 0.472052730 0.573329550
0.360287890 0.274487900 0.619286990
0.524916900 0.647696020 0.500755960
0.208185250 0.290427190 0.401726080
0.422083110 0.414492890 0.410265260
0.644028420 0.294485630 0.508452660
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)
0.30520617 0.76839337 0.54355926
0.30349416 0.36482680 0.50387116
0.40388962 0.61537561 0.55327266
0.31843512 0.83116121 0.39971543
0.37342544 0.85694801 0.65501986
0.15366585 0.74240447 0.57801585
0.20678578 0.47205273 0.57332955
0.36028789 0.27448790 0.61928699
0.52491690 0.64769602 0.50075596
0.20818525 0.29042719 0.40172608
0.42208311 0.41449289 0.41026526
0.64402842 0.29448563 0.50845266
position of ions in cartesian coordinates (Angst):
3.05206170 7.68393370 5.43559260
3.03494160 3.64826800 5.03871160
4.03889620 6.15375610 5.53272660
3.18435120 8.31161210 3.99715430
3.73425440 8.56948010 6.55019860
1.53665850 7.42404470 5.78015850
2.06785780 4.72052730 5.73329550
3.60287890 2.74487900 6.19286990
5.24916900 6.47696020 5.00755960
2.08185250 2.90427190 4.01726080
4.22083110 4.14492890 4.10265260
6.44028420 2.94485630 5.08452660
--------------------------------------------------------------------------------------------------------
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 2270
Maximum index for augmentation-charges 4063 (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) : 0.7870055E+03 (-0.2595400E+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 = 1468.59767805
-Hartree energ DENC = -6968.38481883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65727925
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00285882
eigenvalues EBANDS = -460.68136110
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.00550484 eV
energy without entropy = 787.00264603 energy(sigma->0) = 787.00455190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6877739E+03 (-0.6720921E+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 = 1468.59767805
-Hartree energ DENC = -6968.38481883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65727925
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01500453
eigenvalues EBANDS = -1148.43735567
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.23164693 eV
energy without entropy = 99.24665146 energy(sigma->0) = 99.23664844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1612329E+03 (-0.1606015E+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 = 1468.59767805
-Hartree energ DENC = -6968.38481883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65727925
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00307693
eigenvalues EBANDS = -1309.68831396
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.00122990 eV
energy without entropy = -62.00430683 energy(sigma->0) = -62.00225554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4370870E+01 (-0.4357385E+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 = 1468.59767805
-Hartree energ DENC = -6968.38481883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65727925
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01165494
eigenvalues EBANDS = -1314.06776179
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.37209972 eV
energy without entropy = -66.38375466 energy(sigma->0) = -66.37598470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) :-0.8948418E-01 (-0.8933207E-01)
number of electron 76.0000081 magnetization
augmentation part 12.0794530 magnetization
Broyden mixing:
rms(total) = 0.20807E+01 rms(broyden)= 0.20767E+01
rms(prec ) = 0.25606E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -6968.38481883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65727925
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -1314.15718727
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.46158390 eV
energy without entropy = -66.47318014 energy(sigma->0) = -66.46544931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.1886194E+01 (-0.9432207E+01)
number of electron 76.0000104 magnetization
augmentation part 10.9996354 magnetization
Broyden mixing:
rms(total) = 0.20022E+01 rms(broyden)= 0.19988E+01
rms(prec ) = 0.26696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5277
0.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7067.43439232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62772411
PAW double counting = 6561.42247087 -6576.37028347
entropy T*S EENTRO = -0.14670541
eigenvalues EBANDS = -1217.00438541
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.57538979 eV
energy without entropy = -64.42868437 energy(sigma->0) = -64.52648798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) : 0.3327694E+01 (-0.3703764E+01)
number of electron 76.0000074 magnetization
augmentation part 11.3019376 magnetization
Broyden mixing:
rms(total) = 0.10683E+01 rms(broyden)= 0.10642E+01
rms(prec ) = 0.14538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
1.3609 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7067.70468431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31800352
PAW double counting = 7063.40858526 -7077.36779637
entropy T*S EENTRO = 0.01159702
eigenvalues EBANDS = -1214.24358250
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24769554 eV
energy without entropy = -61.25929256 energy(sigma->0) = -61.25156121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) : 0.1805485E+01 (-0.1389202E+00)
number of electron 76.0000091 magnetization
augmentation part 11.1378421 magnetization
Broyden mixing:
rms(total) = 0.37856E+00 rms(broyden)= 0.37725E+00
rms(prec ) = 0.42264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
1.8433 1.0280 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7077.24241813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16712072
PAW double counting = 8167.75731295 -8180.96575475
entropy T*S EENTRO = -0.11228622
eigenvalues EBANDS = -1204.37636665
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44221023 eV
energy without entropy = -59.32992401 energy(sigma->0) = -59.40478149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.8097841E-01 (-0.4398254E-01)
number of electron 76.0000070 magnetization
augmentation part 11.2344023 magnetization
Broyden mixing:
rms(total) = 0.60801E+00 rms(broyden)= 0.60609E+00
rms(prec ) = 0.94774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
2.0857 1.0169 0.3058 0.5755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7079.61428585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38273814
PAW double counting = 8954.27827664 -8966.67861419
entropy T*S EENTRO = 0.03884806
eigenvalues EBANDS = -1203.26033328
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52318864 eV
energy without entropy = -59.56203670 energy(sigma->0) = -59.53613800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6794735E+00 (-0.1196834E+01)
number of electron 76.0000099 magnetization
augmentation part 11.0239193 magnetization
Broyden mixing:
rms(total) = 0.12480E+01 rms(broyden)= 0.12441E+01
rms(prec ) = 0.19058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
2.0152 1.0590 0.5112 0.3644 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7080.56584495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57019682
PAW double counting = 9134.72763757 -9146.97723166
entropy T*S EENTRO = -0.14724558
eigenvalues EBANDS = -1203.14035623
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.20266218 eV
energy without entropy = -60.05541661 energy(sigma->0) = -60.15358032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) : 0.6217998E+00 (-0.4243185E+00)
number of electron 76.0000075 magnetization
augmentation part 11.2442105 magnetization
Broyden mixing:
rms(total) = 0.68354E+00 rms(broyden)= 0.67715E+00
rms(prec ) = 0.10594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
2.3964 1.2443 1.0708 0.5453 0.3577 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7081.54372123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53790472
PAW double counting = 9082.46006242 -9094.73513996
entropy T*S EENTRO = 0.06610107
eigenvalues EBANDS = -1201.69625129
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.58086242 eV
energy without entropy = -59.64696350 energy(sigma->0) = -59.60289612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.1350279E+00 (-0.2749986E-01)
number of electron 76.0000094 magnetization
augmentation part 11.1064403 magnetization
Broyden mixing:
rms(total) = 0.43312E+00 rms(broyden)= 0.43022E+00
rms(prec ) = 0.65454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
2.3825 1.3223 1.0440 0.4589 0.4018 0.2474 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7083.42957126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67416340
PAW double counting = 9189.55373228 -9201.74048376
entropy T*S EENTRO = -0.14648603
eigenvalues EBANDS = -1199.68737100
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44583454 eV
energy without entropy = -59.29934851 energy(sigma->0) = -59.39700586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) : 0.1038966E-01 (-0.1014267E-01)
number of electron 76.0000083 magnetization
augmentation part 11.1812540 magnetization
Broyden mixing:
rms(total) = 0.21855E+00 rms(broyden)= 0.21643E+00
rms(prec ) = 0.34499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
2.4328 1.6019 1.0000 0.5260 0.5260 0.4057 0.3269 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7083.44058534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65908401
PAW double counting = 9176.17920542 -9188.36140477
entropy T*S EENTRO = -0.06565932
eigenvalues EBANDS = -1199.73626673
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43544488 eV
energy without entropy = -59.36978557 energy(sigma->0) = -59.41355844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.9322046E-02 (-0.1372807E-02)
number of electron 76.0000087 magnetization
augmentation part 11.1487878 magnetization
Broyden mixing:
rms(total) = 0.77216E-01 rms(broyden)= 0.76320E-01
rms(prec ) = 0.11447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
2.5343 2.0700 1.0245 0.7789 0.7789 0.6517 0.3896 0.2850 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7083.30771891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65008387
PAW double counting = 9161.29212107 -9173.45213056
entropy T*S EENTRO = -0.11429208
eigenvalues EBANDS = -1199.84301217
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44476693 eV
energy without entropy = -59.33047485 energy(sigma->0) = -59.40666957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 946
total energy-change (2. order) :-0.2755287E-01 (-0.3095761E-02)
number of electron 76.0000079 magnetization
augmentation part 11.2046355 magnetization
Broyden mixing:
rms(total) = 0.38505E+00 rms(broyden)= 0.38429E+00
rms(prec ) = 0.60147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
2.5553 2.0863 1.0741 0.8618 0.8618 0.5703 0.5235 0.4029 0.2872 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7083.26934820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63278523
PAW double counting = 9132.95447527 -9145.10583217
entropy T*S EENTRO = -0.03034034
eigenvalues EBANDS = -1199.98424142
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47231980 eV
energy without entropy = -59.44197945 energy(sigma->0) = -59.46220635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.3033072E-01 (-0.1620314E-02)
number of electron 76.0000086 magnetization
augmentation part 11.1611440 magnetization
Broyden mixing:
rms(total) = 0.32731E-01 rms(broyden)= 0.28576E-01
rms(prec ) = 0.46020E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9877
2.7407 2.3349 1.4628 0.8948 0.8948 0.6590 0.6590 0.3747 0.3747 0.2836
0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7083.19752322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64625133
PAW double counting = 9130.70173710 -9142.85316408
entropy T*S EENTRO = -0.10071818
eigenvalues EBANDS = -1199.96875387
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44198908 eV
energy without entropy = -59.34127090 energy(sigma->0) = -59.40841635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.1366932E-01 (-0.1973700E-03)
number of electron 76.0000083 magnetization
augmentation part 11.1699714 magnetization
Broyden mixing:
rms(total) = 0.10146E+00 rms(broyden)= 0.10140E+00
rms(prec ) = 0.15771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
3.0141 2.1578 1.9724 0.9400 0.9400 0.6487 0.6487 0.6004 0.1857 0.2851
0.3802 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7083.08580800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63302592
PAW double counting = 9129.22919918 -9141.37996912
entropy T*S EENTRO = -0.08907765
eigenvalues EBANDS = -1200.09321057
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45565840 eV
energy without entropy = -59.36658075 energy(sigma->0) = -59.42596585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1355280E-02 (-0.3915478E-04)
number of electron 76.0000084 magnetization
augmentation part 11.1714608 magnetization
Broyden mixing:
rms(total) = 0.11549E+00 rms(broyden)= 0.11547E+00
rms(prec ) = 0.17964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
3.6425 2.4290 2.0778 1.0101 1.0101 1.0100 0.6738 0.6738 0.5972 0.1857
0.2849 0.3894 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7083.04396277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63129736
PAW double counting = 9135.47001065 -9147.62042256
entropy T*S EENTRO = -0.08665626
eigenvalues EBANDS = -1200.13746193
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45701368 eV
energy without entropy = -59.37035741 energy(sigma->0) = -59.42812826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.2068513E-02 (-0.9025059E-03)
number of electron 76.0000088 magnetization
augmentation part 11.1427255 magnetization
Broyden mixing:
rms(total) = 0.12616E+00 rms(broyden)= 0.12541E+00
rms(prec ) = 0.19616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
4.2248 2.5418 2.2170 1.0451 1.0451 0.9484 0.9484 0.6493 0.6493 0.1857
0.2850 0.4377 0.3995 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.89727967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62862320
PAW double counting = 9139.33141143 -9151.48434541
entropy T*S EENTRO = -0.12200332
eigenvalues EBANDS = -1200.24567026
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45908219 eV
energy without entropy = -59.33707887 energy(sigma->0) = -59.41841442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1189764E-03 (-0.2688117E-03)
number of electron 76.0000085 magnetization
augmentation part 11.1574847 magnetization
Broyden mixing:
rms(total) = 0.69562E-02 rms(broyden)= 0.53416E-02
rms(prec ) = 0.66298E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
4.7144 2.6333 2.2233 1.4311 0.9946 0.9172 0.9172 0.6671 0.6671 0.1857
0.5258 0.2850 0.4045 0.4045 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.90482771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62463516
PAW double counting = 9142.40792923 -9154.56203897
entropy T*S EENTRO = -0.10531777
eigenvalues EBANDS = -1200.24976295
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45920117 eV
energy without entropy = -59.35388340 energy(sigma->0) = -59.42409524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1388818E-02 (-0.1859046E-04)
number of electron 76.0000085 magnetization
augmentation part 11.1605855 magnetization
Broyden mixing:
rms(total) = 0.23942E-01 rms(broyden)= 0.23818E-01
rms(prec ) = 0.36886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
4.9763 2.7841 2.2342 1.8805 0.9850 0.9850 0.8396 0.8396 0.6256 0.6256
0.5074 0.1857 0.2850 0.3903 0.3639 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.90978006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62321850
PAW double counting = 9141.75439867 -9153.90922108
entropy T*S EENTRO = -0.10155366
eigenvalues EBANDS = -1200.24783418
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46058999 eV
energy without entropy = -59.35903632 energy(sigma->0) = -59.42673876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 670
total energy-change (2. order) :-0.2716246E-03 (-0.4318384E-04)
number of electron 76.0000086 magnetization
augmentation part 11.1545459 magnetization
Broyden mixing:
rms(total) = 0.27001E-01 rms(broyden)= 0.26886E-01
rms(prec ) = 0.41996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
6.1143 2.9104 2.2613 2.0908 1.1931 1.1095 1.1095 0.8327 0.8327 0.6078
0.6078 0.1857 0.4817 0.2850 0.3946 0.3536 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.90441721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62379862
PAW double counting = 9141.87751514 -9154.03271825
entropy T*S EENTRO = -0.10896519
eigenvalues EBANDS = -1200.24625655
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46086161 eV
energy without entropy = -59.35189642 energy(sigma->0) = -59.42453988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 675
total energy-change (2. order) :-0.1322984E-03 (-0.1303116E-04)
number of electron 76.0000086 magnetization
augmentation part 11.1575296 magnetization
Broyden mixing:
rms(total) = 0.29816E-02 rms(broyden)= 0.27942E-02
rms(prec ) = 0.38274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
6.2768 2.9944 2.3790 2.2116 1.3839 1.0298 1.0298 0.8317 0.8317 0.6087
0.6087 0.6056 0.1857 0.4704 0.2850 0.3960 0.3504 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.91297077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62328189
PAW double counting = 9142.31172400 -9154.46698679
entropy T*S EENTRO = -0.10533246
eigenvalues EBANDS = -1200.24089162
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46099391 eV
energy without entropy = -59.35566145 energy(sigma->0) = -59.42588309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2143858E-03 (-0.1935214E-05)
number of electron 76.0000086 magnetization
augmentation part 11.1582883 magnetization
Broyden mixing:
rms(total) = 0.46518E-02 rms(broyden)= 0.46017E-02
rms(prec ) = 0.71733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
6.5675 3.3530 2.5800 2.2599 1.3975 1.0815 1.0185 1.0185 0.8678 0.8678
0.6095 0.6095 0.1857 0.2850 0.4643 0.3939 0.4210 0.3496 0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.92264100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62342294
PAW double counting = 9141.72948325 -9153.88495392
entropy T*S EENTRO = -0.10437812
eigenvalues EBANDS = -1200.23232328
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46120829 eV
energy without entropy = -59.35683018 energy(sigma->0) = -59.42641559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.7173225E-04 (-0.5329111E-06)
number of electron 76.0000085 magnetization
augmentation part 11.1585628 magnetization
Broyden mixing:
rms(total) = 0.68371E-02 rms(broyden)= 0.68319E-02
rms(prec ) = 0.10683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
7.1884 3.7495 2.6031 2.3064 1.9030 1.1629 1.0000 1.0000 0.8509 0.8509
0.7829 0.5933 0.5933 0.1857 0.4829 0.2850 0.3948 0.3399 0.3539 0.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.92359186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62334500
PAW double counting = 9141.43044134 -9153.58577044
entropy T*S EENTRO = -0.10404086
eigenvalues EBANDS = -1200.23184505
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46128003 eV
energy without entropy = -59.35723917 energy(sigma->0) = -59.42659974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.1925898E-04 (-0.7377313E-06)
number of electron 76.0000086 magnetization
augmentation part 11.1578893 magnetization
Broyden mixing:
rms(total) = 0.12206E-02 rms(broyden)= 0.11806E-02
rms(prec ) = 0.18663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
7.3714 3.7320 2.6508 2.0767 2.0040 1.3094 1.0217 1.0217 0.8804 0.8804
0.7386 0.7386 0.5922 0.5922 0.1857 0.4779 0.2850 0.3952 0.3410 0.3488
0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.92119578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62333327
PAW double counting = 9141.42618043 -9153.58129195
entropy T*S EENTRO = -0.10487906
eigenvalues EBANDS = -1200.23362803
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46129929 eV
energy without entropy = -59.35642022 energy(sigma->0) = -59.42633960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.2567506E-04 (-0.1483545E-06)
number of electron 76.0000086 magnetization
augmentation part 11.1577076 magnetization
Broyden mixing:
rms(total) = 0.45715E-03 rms(broyden)= 0.43309E-03
rms(prec ) = 0.58856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
7.5418 4.0045 2.8496 2.2550 2.2550 1.5604 1.1024 1.1024 0.9985 0.9985
0.7994 0.7994 0.7653 0.5932 0.5932 0.1857 0.4795 0.2850 0.3952 0.3401
0.3494 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.92191440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62334595
PAW double counting = 9141.43876620 -9153.59377796
entropy T*S EENTRO = -0.10510265
eigenvalues EBANDS = -1200.23282393
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46132496 eV
energy without entropy = -59.35622231 energy(sigma->0) = -59.42629074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.1164155E-04 (-0.7422384E-07)
number of electron 76.0000086 magnetization
augmentation part 11.1577231 magnetization
Broyden mixing:
rms(total) = 0.28184E-03 rms(broyden)= 0.27072E-03
rms(prec ) = 0.39518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
7.6645 4.4678 2.8939 2.5725 2.0396 1.8440 1.0266 1.0266 1.0774 1.0774
0.9998 0.8243 0.8243 0.6759 0.5962 0.5962 0.1857 0.4795 0.2850 0.3952
0.3401 0.3492 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.92183866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62324657
PAW double counting = 9141.43109093 -9153.58598364
entropy T*S EENTRO = -0.10509059
eigenvalues EBANDS = -1200.23294305
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46133660 eV
energy without entropy = -59.35624602 energy(sigma->0) = -59.42630641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 507
total energy-change (2. order) :-0.3993219E-05 (-0.2362843E-07)
number of electron 76.0000086 magnetization
augmentation part 11.1577231 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1468.59767805
-Hartree energ DENC = -7082.92317049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62325257
PAW double counting = 9141.40627047 -9153.56118080
entropy T*S EENTRO = -0.10504214
eigenvalues EBANDS = -1200.23165206
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46134060 eV
energy without entropy = -59.35629846 energy(sigma->0) = -59.42632655
--------------------------------------------------------------------------------------------------------
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 -96.4739 2 -95.9648 3 -76.8952 4 -86.5338 5 -86.5104
6 -86.4814 7 -85.9404 8 -85.7475 9 -88.3143 10 -85.5469
11 -85.8297 12 -83.3055
E-fermi : -7.0801 XC(G=0): -2.2560 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0303 2.00000
2 -31.1544 2.00000
3 -30.6521 2.00000
4 -30.5083 2.00000
5 -30.4618 2.00000
6 -29.8895 2.00000
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9 -25.8543 2.00000
10 -20.7711 2.00000
11 -15.1519 2.00000
12 -14.1429 2.00000
13 -13.7821 2.00000
14 -13.2822 2.00000
15 -13.0510 2.00000
16 -12.6832 2.00000
17 -12.5654 2.00000
18 -12.3596 2.00000
19 -12.2021 2.00000
20 -11.9829 2.00000
21 -11.4744 2.00000
22 -11.3649 2.00000
23 -11.3493 2.00000
24 -10.8767 2.00000
25 -10.8551 2.00000
26 -10.7867 2.00000
27 -10.6540 2.00000
28 -10.5907 2.00000
29 -10.5483 2.00000
30 -10.4557 2.00000
31 -10.3354 2.00000
32 -9.7181 2.00000
33 -9.5801 2.00000
34 -9.4513 2.00000
35 -7.7074 2.00009
36 -7.1913 1.79836
37 -7.1838 1.75987
38 -7.1814 1.74717
39 -7.0393 0.66280
40 -1.4820 0.00000
41 -0.9885 0.00000
42 0.2003 0.00000
43 0.8793 0.00000
44 1.0853 0.00000
45 1.2174 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0315 2.00000
2 -31.1561 2.00000
3 -30.6535 2.00000
4 -30.5096 2.00000
5 -30.4627 2.00000
6 -29.8910 2.00000
7 -29.7608 2.00000
8 -29.5396 2.00000
9 -25.8558 2.00000
10 -20.7715 2.00000
11 -15.1526 2.00000
12 -14.1434 2.00000
13 -13.7831 2.00000
14 -13.2832 2.00000
15 -13.0520 2.00000
16 -12.6841 2.00000
17 -12.5669 2.00000
18 -12.3606 2.00000
19 -12.2032 2.00000
20 -11.9839 2.00000
21 -11.4756 2.00000
22 -11.3663 2.00000
23 -11.3510 2.00000
24 -10.8781 2.00000
25 -10.8564 2.00000
26 -10.7877 2.00000
27 -10.6554 2.00000
28 -10.5922 2.00000
29 -10.5497 2.00000
30 -10.4571 2.00000
31 -10.3367 2.00000
32 -9.7198 2.00000
33 -9.5819 2.00000
34 -9.4531 2.00000
35 -7.7089 2.00008
36 -7.1930 1.80687
37 -7.1855 1.76915
38 -7.1829 1.75525
39 -7.0412 0.67749
40 -1.5019 0.00000
41 -0.9399 0.00000
42 0.2330 0.00000
43 0.7377 0.00000
44 0.9274 0.00000
45 1.3752 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0316 2.00000
2 -31.1557 2.00000
3 -30.6530 2.00000
4 -30.5097 2.00000
5 -30.4630 2.00000
6 -29.8908 2.00000
7 -29.7611 2.00000
8 -29.5401 2.00000
9 -25.8558 2.00000
10 -20.7714 2.00000
11 -15.1526 2.00000
12 -14.1435 2.00000
13 -13.7830 2.00000
14 -13.2835 2.00000
15 -13.0519 2.00000
16 -12.6843 2.00000
17 -12.5673 2.00000
18 -12.3604 2.00000
19 -12.2036 2.00000
20 -11.9846 2.00000
21 -11.4720 2.00000
22 -11.3654 2.00000
23 -11.3518 2.00000
24 -10.8779 2.00000
25 -10.8581 2.00000
26 -10.7871 2.00000
27 -10.6561 2.00000
28 -10.5944 2.00000
29 -10.5507 2.00000
30 -10.4535 2.00000
31 -10.3368 2.00000
32 -9.7196 2.00000
33 -9.5827 2.00000
34 -9.4529 2.00000
35 -7.7101 2.00008
36 -7.1930 1.80668
37 -7.1853 1.76813
38 -7.1829 1.75544
39 -7.0414 0.67935
40 -1.4758 0.00000
41 -0.8014 0.00000
42 -0.2944 0.00000
43 1.1266 0.00000
44 1.2509 0.00000
45 1.4898 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0315 2.00000
2 -31.1559 2.00000
3 -30.6534 2.00000
4 -30.5096 2.00000
5 -30.4630 2.00000
6 -29.8910 2.00000
7 -29.7608 2.00000
8 -29.5396 2.00000
9 -25.8558 2.00000
10 -20.7715 2.00000
11 -15.1526 2.00000
12 -14.1434 2.00000
13 -13.7830 2.00000
14 -13.2831 2.00000
15 -13.0523 2.00000
16 -12.6840 2.00000
17 -12.5668 2.00000
18 -12.3607 2.00000
19 -12.2032 2.00000
20 -11.9838 2.00000
21 -11.4757 2.00000
22 -11.3660 2.00000
23 -11.3508 2.00000
24 -10.8780 2.00000
25 -10.8564 2.00000
26 -10.7880 2.00000
27 -10.6552 2.00000
28 -10.5923 2.00000
29 -10.5497 2.00000
30 -10.4572 2.00000
31 -10.3370 2.00000
32 -9.7198 2.00000
33 -9.5818 2.00000
34 -9.4529 2.00000
35 -7.7090 2.00008
36 -7.1928 1.80599
37 -7.1853 1.76810
38 -7.1830 1.75576
39 -7.0416 0.68038
40 -1.4835 0.00000
41 -0.9458 0.00000
42 0.2264 0.00000
43 0.5605 0.00000
44 1.1012 0.00000
45 1.3741 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.0315 2.00000
2 -31.1558 2.00000
3 -30.6536 2.00000
4 -30.5096 2.00000
5 -30.4629 2.00000
6 -29.8905 2.00000
7 -29.7609 2.00000
8 -29.5395 2.00000
9 -25.8557 2.00000
10 -20.7714 2.00000
11 -15.1527 2.00000
12 -14.1435 2.00000
13 -13.7827 2.00000
14 -13.2835 2.00000
15 -13.0518 2.00000
16 -12.6840 2.00000
17 -12.5670 2.00000
18 -12.3601 2.00000
19 -12.2034 2.00000
20 -11.9846 2.00000
21 -11.4717 2.00000
22 -11.3656 2.00000
23 -11.3521 2.00000
24 -10.8781 2.00000
25 -10.8578 2.00000
26 -10.7870 2.00000
27 -10.6568 2.00000
28 -10.5944 2.00000
29 -10.5507 2.00000
30 -10.4541 2.00000
31 -10.3366 2.00000
32 -9.7190 2.00000
33 -9.5822 2.00000
34 -9.4528 2.00000
35 -7.7097 2.00008
36 -7.1931 1.80741
37 -7.1855 1.76881
38 -7.1828 1.75469
39 -7.0410 0.67567
40 -1.4916 0.00000
41 -0.7597 0.00000
42 -0.2390 0.00000
43 0.9994 0.00000
44 1.1631 0.00000
45 1.2429 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.0314 2.00000
2 -31.1556 2.00000
3 -30.6537 2.00000
4 -30.5096 2.00000
5 -30.4630 2.00000
6 -29.8904 2.00000
7 -29.7607 2.00000
8 -29.5399 2.00000
9 -25.8557 2.00000
10 -20.7714 2.00000
11 -15.1527 2.00000
12 -14.1436 2.00000
13 -13.7828 2.00000
14 -13.2833 2.00000
15 -13.0519 2.00000
16 -12.6838 2.00000
17 -12.5673 2.00000
18 -12.3604 2.00000
19 -12.2035 2.00000
20 -11.9844 2.00000
21 -11.4716 2.00000
22 -11.3655 2.00000
23 -11.3518 2.00000
24 -10.8784 2.00000
25 -10.8576 2.00000
26 -10.7871 2.00000
27 -10.6568 2.00000
28 -10.5944 2.00000
29 -10.5508 2.00000
30 -10.4540 2.00000
31 -10.3368 2.00000
32 -9.7191 2.00000
33 -9.5822 2.00000
34 -9.4525 2.00000
35 -7.7100 2.00008
36 -7.1930 1.80662
37 -7.1852 1.76768
38 -7.1828 1.75462
39 -7.0412 0.67752
40 -1.4752 0.00000
41 -0.7619 0.00000
42 -0.2420 0.00000
43 0.7663 0.00000
44 1.1107 0.00000
45 1.5439 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.0314 2.00000
2 -31.1560 2.00000
3 -30.6538 2.00000
4 -30.5095 2.00000
5 -30.4628 2.00000
6 -29.8906 2.00000
7 -29.7607 2.00000
8 -29.5394 2.00000
9 -25.8557 2.00000
10 -20.7715 2.00000
11 -15.1524 2.00000
12 -14.1433 2.00000
13 -13.7830 2.00000
14 -13.2831 2.00000
15 -13.0521 2.00000
16 -12.6841 2.00000
17 -12.5665 2.00000
18 -12.3603 2.00000
19 -12.2032 2.00000
20 -11.9841 2.00000
21 -11.4757 2.00000
22 -11.3660 2.00000
23 -11.3506 2.00000
24 -10.8779 2.00000
25 -10.8562 2.00000
26 -10.7880 2.00000
27 -10.6556 2.00000
28 -10.5923 2.00000
29 -10.5497 2.00000
30 -10.4575 2.00000
31 -10.3371 2.00000
32 -9.7196 2.00000
33 -9.5816 2.00000
34 -9.4529 2.00000
35 -7.7090 2.00008
36 -7.1930 1.80699
37 -7.1854 1.76863
38 -7.1830 1.75565
39 -7.0416 0.68034
40 -1.4993 0.00000
41 -0.9010 0.00000
42 0.2580 0.00000
43 0.6596 0.00000
44 0.9260 0.00000
45 1.2062 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.0305 2.00000
2 -31.1549 2.00000
3 -30.6526 2.00000
4 -30.5085 2.00000
5 -30.4617 2.00000
6 -29.8895 2.00000
7 -29.7598 2.00000
8 -29.5386 2.00000
9 -25.8545 2.00000
10 -20.7711 2.00000
11 -15.1522 2.00000
12 -14.1432 2.00000
13 -13.7821 2.00000
14 -13.2826 2.00000
15 -13.0508 2.00000
16 -12.6830 2.00000
17 -12.5663 2.00000
18 -12.3595 2.00000
19 -12.2027 2.00000
20 -11.9838 2.00000
21 -11.4707 2.00000
22 -11.3646 2.00000
23 -11.3511 2.00000
24 -10.8769 2.00000
25 -10.8569 2.00000
26 -10.7863 2.00000
27 -10.6559 2.00000
28 -10.5931 2.00000
29 -10.5497 2.00000
30 -10.4529 2.00000
31 -10.3354 2.00000
32 -9.7179 2.00000
33 -9.5809 2.00000
34 -9.4513 2.00000
35 -7.7089 2.00008
36 -7.1919 1.80160
37 -7.1842 1.76238
38 -7.1815 1.74796
39 -7.0397 0.66597
40 -1.4878 0.00000
41 -0.7239 0.00000
42 -0.1924 0.00000
43 0.8523 0.00000
44 1.2001 0.00000
45 1.2863 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.942 27.832 0.004 0.000 -0.004 0.007 0.000 -0.008
27.832 38.849 0.005 0.000 -0.006 0.009 0.000 -0.011
0.004 0.005 4.393 -0.000 0.002 8.198 -0.001 0.004
0.000 0.000 -0.000 4.396 -0.000 -0.001 8.204 -0.000
-0.004 -0.006 0.002 -0.000 4.395 0.004 -0.000 8.202
0.007 0.009 8.198 -0.001 0.004 15.309 -0.001 0.007
0.000 0.000 -0.001 8.204 -0.000 -0.001 15.318 -0.000
-0.008 -0.011 0.004 -0.000 8.202 0.007 -0.000 15.315
total augmentation occupancy for first ion, spin component: 1
13.010 -7.088 1.312 0.077 -0.640 -0.537 -0.029 0.259
-7.088 4.112 -0.905 -0.051 0.464 0.344 0.017 -0.172
1.312 -0.905 4.878 -0.081 0.672 -1.544 0.034 -0.308
0.077 -0.051 -0.081 6.661 0.095 0.035 -2.306 -0.037
-0.640 0.464 0.672 0.095 6.253 -0.309 -0.037 -2.120
-0.537 0.344 -1.544 0.035 -0.309 0.519 -0.013 0.131
-0.029 0.017 0.034 -2.306 -0.037 -0.013 0.834 0.014
0.259 -0.172 -0.308 -0.037 -2.120 0.131 0.014 0.755
------------------------ 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 555.23043 2478.27700 -1564.91425 4.08837 150.89457 -185.04505
Hartree 2330.79290 4292.30406 459.82431 -43.98728 137.27906 -111.43902
E(xc) -407.24392 -407.78420 -408.08642 0.21288 -0.04114 -0.35328
Local -3953.95264 -7885.83606 19.90144 53.35500 -286.77330 284.09315
n-local -301.56520 -309.61125 -300.50604 0.33809 1.35814 0.10095
augment 148.58967 154.36632 149.94404 -1.49996 -0.15320 1.29505
Kinetic 1597.62666 1649.85902 1613.01617 -11.14924 -2.36884 11.60419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4434663 -8.3464867 -10.7421123 1.3578554 0.1952741 0.2559933
in kB -16.7322850 -13.3725518 -17.2107688 2.1755251 0.3128637 0.4101467
external PRESSURE = -15.7718685 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
-----------------------------------------------------------------------------------------------
0.243E+02 -.331E+02 -.121E+02 -.232E+02 0.327E+02 0.120E+02 -.120E+01 0.565E+00 0.573E-01 0.668E-03 -.792E-03 0.218E-04
0.354E+02 0.545E+02 0.221E+01 -.363E+02 -.570E+02 -.316E+01 0.745E+00 0.243E+01 0.732E+00 -.127E-03 0.655E-03 -.754E-04
0.290E+02 0.352E+02 -.144E+03 -.449E+02 -.621E+02 0.161E+03 0.162E+02 0.269E+02 -.167E+02 0.812E-04 0.759E-03 -.242E-03
0.200E+02 -.186E+03 0.353E+03 -.158E+02 0.206E+03 -.400E+03 -.412E+01 -.206E+02 0.469E+02 0.528E-03 -.899E-03 0.169E-03
-.117E+03 -.218E+03 -.302E+03 0.139E+03 0.246E+03 0.338E+03 -.221E+02 -.284E+02 -.361E+02 0.354E-03 -.131E-02 -.230E-03
0.382E+03 -.685E+02 -.102E+03 -.432E+03 0.598E+02 0.113E+03 0.501E+02 0.861E+01 -.113E+02 0.116E-02 -.553E-03 -.138E-03
0.317E+03 -.331E+02 -.181E+03 -.347E+03 0.626E+02 0.202E+03 0.303E+02 -.296E+02 -.216E+02 0.870E-03 0.108E-02 -.353E-03
-.654E+02 0.234E+03 -.308E+03 0.853E+02 -.263E+03 0.346E+03 -.199E+02 0.292E+02 -.378E+02 -.704E-03 0.452E-03 0.144E-03
-.455E+03 -.109E+03 0.985E+02 0.503E+03 0.116E+03 -.118E+03 -.479E+02 -.721E+01 0.193E+02 -.260E-02 0.165E-03 0.850E-03
0.265E+03 0.202E+03 0.270E+03 -.295E+03 -.225E+03 -.303E+03 0.301E+02 0.226E+02 0.328E+02 0.411E-04 0.398E-03 -.213E-03
-.194E+03 0.304E+02 0.325E+03 0.232E+03 -.175E+02 -.354E+03 -.385E+02 -.127E+02 0.290E+02 -.119E-02 0.196E-02 -.656E-04
-.235E+03 0.990E+02 -.468E+01 0.236E+03 -.992E+02 0.460E+01 -.826E+00 0.212E+00 0.971E-01 -.270E-03 0.409E-03 -.211E-03
-----------------------------------------------------------------------------------------------
0.718E+01 0.805E+01 -.545E+01 0.114E-12 0.000E+00 -.178E-12 -.716E+01 -.809E+01 0.545E+01 -.119E-02 0.233E-02 -.344E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05206 7.68393 5.43559 -0.048706 0.098700 0.048086
3.03494 3.64827 5.03871 -0.200288 -0.097576 -0.224381
4.03890 6.15376 5.53273 0.221938 0.021128 0.325835
3.18435 8.31161 3.99715 0.037565 0.111337 -0.141423
3.73425 8.56948 6.55020 -0.015197 0.260743 0.081059
1.53666 7.42404 5.78016 0.092193 -0.031095 0.022833
2.06786 4.72053 5.73330 0.074831 -0.119417 -0.242207
3.60288 2.74488 6.19287 -0.024320 -0.215594 0.054967
5.24917 6.47696 5.00756 0.132761 0.202775 -0.069265
2.08185 2.90427 4.01726 -0.092547 -0.390194 0.109091
4.22083 4.14493 4.10265 -0.221801 0.188424 0.016201
6.44028 2.94486 5.08453 0.043573 -0.029232 0.019205
-----------------------------------------------------------------------------------
total drift: 0.017230 -0.036894 0.003164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4613405952 eV
energy without entropy= -59.3562984586 energy(sigma->0) = -59.42632655
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.638 0.952 0.497 2.087
2 0.611 0.947 0.548 2.107
3 1.086 1.820 0.028 2.934
4 1.477 3.745 0.006 5.228
5 1.477 3.742 0.006 5.226
6 1.477 3.744 0.006 5.227
7 1.476 3.748 0.006 5.229
8 1.476 3.750 0.006 5.232
9 1.497 3.627 0.015 5.139
10 1.474 3.753 0.006 5.233
11 1.478 3.741 0.006 5.225
12 1.495 3.551 0.000 5.046
--------------------------------------------------
tot 15.66 37.12 1.13 53.91
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): 197.283
User time (sec): 196.156
System time (sec): 1.128
Elapsed time (sec): 197.467
Maximum memory used (kb): 920080.
Average memory used (kb): N/A
Minor page faults: 172910
Major page faults: 0
Voluntary context switches: 4200