./iterations/neb0_image08_iter85_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 03:48:00
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 0.316 0.765 0.532- 4 1.58 5 1.58 6 1.58 3 1.83
2 0.338 0.311 0.536- 8 1.58 10 1.58 12 1.58 7 1.59
3 0.426 0.620 0.524- 9 1.42 11 1.45 1 1.83
4 0.320 0.841 0.394- 1 1.58
5 0.373 0.854 0.649- 1 1.58
6 0.168 0.719 0.567- 1 1.58
7 0.255 0.433 0.595- 2 1.59
8 0.329 0.200 0.648- 2 1.58
9 0.552 0.678 0.489- 3 1.42
10 0.268 0.270 0.401- 2 1.58
11 0.388 0.552 0.401- 3 1.45
12 0.492 0.331 0.510- 2 1.58
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)
0.315533820 0.764958180 0.531752160
0.337786620 0.310927380 0.536442870
0.426456740 0.619638940 0.523893760
0.319852610 0.841369080 0.393705440
0.373096850 0.853577720 0.649405220
0.168264310 0.719322980 0.567399490
0.254788680 0.432956360 0.594646540
0.328692000 0.200096110 0.648317360
0.551611130 0.677526240 0.489142280
0.268299610 0.269643780 0.400914010
0.387777620 0.552049640 0.401325840
0.492243750 0.330685350 0.510325810
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)
0.31553382 0.76495818 0.53175216
0.33778662 0.31092738 0.53644287
0.42645674 0.61963894 0.52389376
0.31985261 0.84136908 0.39370544
0.37309685 0.85357772 0.64940522
0.16826431 0.71932298 0.56739949
0.25478868 0.43295636 0.59464654
0.32869200 0.20009611 0.64831736
0.55161113 0.67752624 0.48914228
0.26829961 0.26964378 0.40091401
0.38777762 0.55204964 0.40132584
0.49224375 0.33068535 0.51032581
position of ions in cartesian coordinates (Angst):
3.15533820 7.64958180 5.31752160
3.37786620 3.10927380 5.36442870
4.26456740 6.19638940 5.23893760
3.19852610 8.41369080 3.93705440
3.73096850 8.53577720 6.49405220
1.68264310 7.19322980 5.67399490
2.54788680 4.32956360 5.94646540
3.28692000 2.00096110 6.48317360
5.51611130 6.77526240 4.89142280
2.68299610 2.69643780 4.00914010
3.87777620 5.52049640 4.01325840
4.92243750 3.30685350 5.10325810
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2275
Maximum index for augmentation-charges 4061 (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 : 920
total energy-change (2. order) : 0.7923333E+03 (-0.2604077E+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 = 1942.50230794
-Hartree energ DENC = -7434.70751719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71306933
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00714955
eigenvalues EBANDS = -463.98124753
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.33333166 eV
energy without entropy = 792.34048120 energy(sigma->0) = 792.33571484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6923230E+03 (-0.6752489E+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 = 1942.50230794
-Hartree energ DENC = -7434.70751719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71306933
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00745924
eigenvalues EBANDS = -1156.31881476
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.01037321 eV
energy without entropy = 100.00291397 energy(sigma->0) = 100.00788680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) :-0.1633242E+03 (-0.1629722E+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 = 1942.50230794
-Hartree energ DENC = -7434.70751719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71306933
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00469507
eigenvalues EBANDS = -1319.64026293
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31383913 eV
energy without entropy = -63.31853420 energy(sigma->0) = -63.31540415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.4682033E+01 (-0.4670902E+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 = 1942.50230794
-Hartree energ DENC = -7434.70751719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71306933
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01164682
eigenvalues EBANDS = -1324.32924784
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.99587229 eV
energy without entropy = -68.00751911 energy(sigma->0) = -67.99975456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 905
total energy-change (2. order) :-0.6584944E-01 (-0.6562173E-01)
number of electron 76.0000555 magnetization
augmentation part 12.0651464 magnetization
Broyden mixing:
rms(total) = 0.19872E+01 rms(broyden)= 0.19827E+01
rms(prec ) = 0.22737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7434.70751719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.71306933
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1324.39504686
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.06172174 eV
energy without entropy = -68.07331813 energy(sigma->0) = -68.06558720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.4616151E+01 (-0.1883542E+01)
number of electron 76.0000520 magnetization
augmentation part 11.2349078 magnetization
Broyden mixing:
rms(total) = 0.10932E+01 rms(broyden)= 0.10924E+01
rms(prec ) = 0.11435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7534.09293320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31944840
PAW double counting = 6583.05859292 -6597.80927119
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1224.16781565
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44557063 eV
energy without entropy = -63.45716699 energy(sigma->0) = -63.44943609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.1505856E+00 (-0.9506415E-01)
number of electron 76.0000520 magnetization
augmentation part 11.2057880 magnetization
Broyden mixing:
rms(total) = 0.39972E+00 rms(broyden)= 0.39969E+00
rms(prec ) = 0.43284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
1.0613 1.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7546.21082162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18898250
PAW double counting = 8097.57612652 -8110.96754303
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1214.12813756
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.29498506 eV
energy without entropy = -63.30658146 energy(sigma->0) = -63.29885053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3947794E-02 (-0.9142739E-02)
number of electron 76.0000520 magnetization
augmentation part 11.2075259 magnetization
Broyden mixing:
rms(total) = 0.13610E+00 rms(broyden)= 0.13609E+00
rms(prec ) = 0.15218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.3634 1.0693 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7552.78917143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63423844
PAW double counting = 8902.22345165 -8914.83320816
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1208.77275589
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.29103727 eV
energy without entropy = -63.30263365 energy(sigma->0) = -63.29490273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.9723233E-02 (-0.1769432E-02)
number of electron 76.0000520 magnetization
augmentation part 11.2033660 magnetization
Broyden mixing:
rms(total) = 0.32035E-01 rms(broyden)= 0.32023E-01
rms(prec ) = 0.38857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.4272 1.6666 1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7558.06348921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96832492
PAW double counting = 9311.58067251 -9323.80358143
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1204.22909540
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30076050 eV
energy without entropy = -63.31235689 energy(sigma->0) = -63.30462596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1941922E-02 (-0.5146115E-03)
number of electron 76.0000520 magnetization
augmentation part 11.2012162 magnetization
Broyden mixing:
rms(total) = 0.15354E-01 rms(broyden)= 0.15342E-01
rms(prec ) = 0.20117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
2.4718 1.8245 0.9678 0.9678 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7559.49406574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02113736
PAW double counting = 9280.03153008 -9292.22851164
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.87920060
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30270242 eV
energy without entropy = -63.31429882 energy(sigma->0) = -63.30656789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.8617102E-03 (-0.6244709E-04)
number of electron 76.0000520 magnetization
augmentation part 11.2020888 magnetization
Broyden mixing:
rms(total) = 0.73521E-02 rms(broyden)= 0.73489E-02
rms(prec ) = 0.11890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
2.5315 2.0940 1.1431 1.1431 0.8424 0.9996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7559.77333993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02363224
PAW double counting = 9263.97353775 -9276.16252806
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.61127426
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30356413 eV
energy without entropy = -63.31516053 energy(sigma->0) = -63.30742960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1343746E-02 (-0.3617955E-04)
number of electron 76.0000520 magnetization
augmentation part 11.2025949 magnetization
Broyden mixing:
rms(total) = 0.32984E-02 rms(broyden)= 0.32953E-02
rms(prec ) = 0.69211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
2.7391 2.4066 1.4685 0.9990 0.9990 0.9139 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7560.24048259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02915434
PAW double counting = 9242.14103074 -9254.33009282
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.15092567
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30490788 eV
energy without entropy = -63.31650427 energy(sigma->0) = -63.30877334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.9570448E-03 (-0.1475669E-04)
number of electron 76.0000520 magnetization
augmentation part 11.2022599 magnetization
Broyden mixing:
rms(total) = 0.33876E-02 rms(broyden)= 0.33869E-02
rms(prec ) = 0.50664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.9172 2.4033 1.9186 1.1379 1.1379 1.0153 0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7560.63415905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03594485
PAW double counting = 9235.05656912 -9247.24836528
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1201.76226268
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30586492 eV
energy without entropy = -63.31746132 energy(sigma->0) = -63.30973039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.7870162E-03 (-0.1612281E-04)
number of electron 76.0000520 magnetization
augmentation part 11.2014871 magnetization
Broyden mixing:
rms(total) = 0.16097E-02 rms(broyden)= 0.16085E-02
rms(prec ) = 0.28031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5879
3.2991 2.4776 2.2880 1.3290 1.0359 1.0359 0.8799 0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7560.94864005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04134290
PAW double counting = 9242.32992545 -9254.52250267
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1201.45318569
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30665194 eV
energy without entropy = -63.31824833 energy(sigma->0) = -63.31051740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 755
total energy-change (2. order) :-0.3184653E-03 (-0.3574561E-05)
number of electron 76.0000520 magnetization
augmentation part 11.2019225 magnetization
Broyden mixing:
rms(total) = 0.66855E-03 rms(broyden)= 0.66751E-03
rms(prec ) = 0.14844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
4.2006 2.6438 2.2295 1.5751 1.0695 1.0695 1.1530 0.9509 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7561.03060328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03842512
PAW double counting = 9244.33120488 -9256.52105684
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1201.37134840
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30697041 eV
energy without entropy = -63.31856680 energy(sigma->0) = -63.31083587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2091258E-03 (-0.1662044E-05)
number of electron 76.0000520 magnetization
augmentation part 11.2019397 magnetization
Broyden mixing:
rms(total) = 0.47261E-03 rms(broyden)= 0.47207E-03
rms(prec ) = 0.92632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7314
4.8372 2.6640 2.3241 1.8461 1.1859 1.1859 1.0924 1.0924 0.9473 0.9473
0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7561.12079822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03846666
PAW double counting = 9244.55519412 -9256.74557703
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1201.28087317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30717953 eV
energy without entropy = -63.31877592 energy(sigma->0) = -63.31104500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.1366507E-03 (-0.8023840E-06)
number of electron 76.0000520 magnetization
augmentation part 11.2019444 magnetization
Broyden mixing:
rms(total) = 0.26980E-03 rms(broyden)= 0.26966E-03
rms(prec ) = 0.53499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
6.0325 2.9184 2.4954 2.1352 1.5545 1.0990 1.0990 1.0858 1.0858 0.9264
0.9264 0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7561.15621427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03866889
PAW double counting = 9244.71306330 -9256.90334373
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1201.24589849
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30731618 eV
energy without entropy = -63.31891257 energy(sigma->0) = -63.31118165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.8541148E-04 (-0.5512845E-06)
number of electron 76.0000520 magnetization
augmentation part 11.2019160 magnetization
Broyden mixing:
rms(total) = 0.16656E-03 rms(broyden)= 0.16648E-03
rms(prec ) = 0.29611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
6.4912 3.1175 2.5785 2.3839 1.6128 1.2688 1.2688 1.0618 1.0618 0.9323
0.9323 1.0610 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7561.18047904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03895388
PAW double counting = 9244.37390336 -9256.56443435
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1201.22175357
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30740159 eV
energy without entropy = -63.31899799 energy(sigma->0) = -63.31126706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3871171E-04 (-0.2591176E-06)
number of electron 76.0000520 magnetization
augmentation part 11.2019315 magnetization
Broyden mixing:
rms(total) = 0.13519E-03 rms(broyden)= 0.13509E-03
rms(prec ) = 0.18711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.0234 3.6102 2.6471 2.3017 1.9331 1.4467 1.1118 1.1118 1.0860 1.0860
0.9300 0.9300 0.9201 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7561.18113351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03872978
PAW double counting = 9243.98712562 -9256.17762299
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1201.22094733
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30744031 eV
energy without entropy = -63.31903670 energy(sigma->0) = -63.31130577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 574
total energy-change (2. order) :-0.1226268E-04 (-0.8501024E-07)
number of electron 76.0000520 magnetization
augmentation part 11.2019298 magnetization
Broyden mixing:
rms(total) = 0.10049E-03 rms(broyden)= 0.10047E-03
rms(prec ) = 0.13371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
7.0648 3.7719 2.6197 2.2267 2.0436 1.2592 1.2592 1.1310 1.1310 1.1648
1.1648 0.9437 0.9437 0.9219 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7561.18333841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03874381
PAW double counting = 9244.09995547 -9256.29038904
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1201.21883252
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30745257 eV
energy without entropy = -63.31904896 energy(sigma->0) = -63.31131803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8228162E-05 (-0.5820018E-07)
number of electron 76.0000520 magnetization
augmentation part 11.2019298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1942.50230794
-Hartree energ DENC = -7561.18587281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03886409
PAW double counting = 9244.15686748 -9256.34735497
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1201.21637271
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30746080 eV
energy without entropy = -63.31905719 energy(sigma->0) = -63.31132626
--------------------------------------------------------------------------------------------------------
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 -96.1198 2 -95.7511 3 -76.8340 4 -86.0949 5 -86.0868
6 -86.1252 7 -85.6490 8 -85.5535 9 -86.3736 10 -85.6640
11 -86.3411 12 -85.6125
E-fermi : -6.2765 XC(G=0): -2.1580 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7024 2.00000
2 -30.7241 2.00000
3 -30.5330 2.00000
4 -30.0827 2.00000
5 -30.0709 2.00000
6 -29.8370 2.00000
7 -29.6748 2.00000
8 -29.6498 2.00000
9 -29.4905 2.00000
10 -20.0482 2.00000
11 -14.5774 2.00000
12 -13.9962 2.00000
13 -13.8858 2.00000
14 -13.1018 2.00000
15 -12.5625 2.00000
16 -12.3494 2.00000
17 -12.2285 2.00000
18 -12.1597 2.00000
19 -12.0892 2.00000
20 -11.7484 2.00000
21 -11.0411 2.00000
22 -10.9729 2.00000
23 -10.9608 2.00000
24 -10.7612 2.00000
25 -10.5110 2.00000
26 -10.5028 2.00000
27 -10.4793 2.00000
28 -10.4559 2.00000
29 -10.4204 2.00000
30 -10.3082 2.00000
31 -9.9480 2.00000
32 -9.7901 2.00000
33 -9.7433 2.00000
34 -9.5580 2.00000
35 -9.4965 2.00000
36 -9.3976 2.00000
37 -9.2694 2.00000
38 -6.4434 1.99659
39 -1.8803 -0.00000
40 -1.4286 -0.00000
41 -0.7586 0.00000
42 0.3213 0.00000
43 1.1990 0.00000
44 1.3711 0.00000
45 1.4217 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7034 2.00000
2 -30.7253 2.00000
3 -30.5341 2.00000
4 -30.0842 2.00000
5 -30.0723 2.00000
6 -29.8384 2.00000
7 -29.6762 2.00000
8 -29.6512 2.00000
9 -29.4919 2.00000
10 -20.0486 2.00000
11 -14.5783 2.00000
12 -13.9971 2.00000
13 -13.8869 2.00000
14 -13.1026 2.00000
15 -12.5634 2.00000
16 -12.3505 2.00000
17 -12.2294 2.00000
18 -12.1605 2.00000
19 -12.0903 2.00000
20 -11.7494 2.00000
21 -11.0423 2.00000
22 -10.9745 2.00000
23 -10.9617 2.00000
24 -10.7625 2.00000
25 -10.5124 2.00000
26 -10.5042 2.00000
27 -10.4805 2.00000
28 -10.4575 2.00000
29 -10.4218 2.00000
30 -10.3095 2.00000
31 -9.9497 2.00000
32 -9.7916 2.00000
33 -9.7446 2.00000
34 -9.5594 2.00000
35 -9.4979 2.00000
36 -9.3991 2.00000
37 -9.2713 2.00000
38 -6.4449 2.00003
39 -1.8832 -0.00000
40 -1.4453 -0.00000
41 -0.6989 0.00000
42 0.3463 0.00000
43 0.7809 0.00000
44 1.4492 0.00000
45 1.5332 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7033 2.00000
2 -30.7254 2.00000
3 -30.5343 2.00000
4 -30.0839 2.00000
5 -30.0721 2.00000
6 -29.8387 2.00000
7 -29.6761 2.00000
8 -29.6511 2.00000
9 -29.4921 2.00000
10 -20.0486 2.00000
11 -14.5783 2.00000
12 -13.9948 2.00000
13 -13.8883 2.00000
14 -13.1028 2.00000
15 -12.5713 2.00000
16 -12.3520 2.00000
17 -12.2087 2.00000
18 -12.1603 2.00000
19 -12.0944 2.00000
20 -11.7562 2.00000
21 -11.0319 2.00000
22 -10.9797 2.00000
23 -10.9614 2.00000
24 -10.7633 2.00000
25 -10.5288 2.00000
26 -10.5090 2.00000
27 -10.4830 2.00000
28 -10.4575 2.00000
29 -10.4125 2.00000
30 -10.3084 2.00000
31 -9.9492 2.00000
32 -9.7942 2.00000
33 -9.7307 2.00000
34 -9.5597 2.00000
35 -9.4992 2.00000
36 -9.3987 2.00000
37 -9.2747 2.00000
38 -6.4456 2.00150
39 -1.8873 -0.00000
40 -1.4315 -0.00000
41 -0.4863 0.00000
42 -0.2058 0.00000
43 1.3653 0.00000
44 1.6222 0.00000
45 1.6320 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.7034 2.00000
2 -30.7255 2.00000
3 -30.5340 2.00000
4 -30.0842 2.00000
5 -30.0721 2.00000
6 -29.8384 2.00000
7 -29.6762 2.00000
8 -29.6515 2.00000
9 -29.4917 2.00000
10 -20.0487 2.00000
11 -14.5780 2.00000
12 -13.9971 2.00000
13 -13.8867 2.00000
14 -13.1028 2.00000
15 -12.5634 2.00000
16 -12.3505 2.00000
17 -12.2294 2.00000
18 -12.1604 2.00000
19 -12.0902 2.00000
20 -11.7499 2.00000
21 -11.0424 2.00000
22 -10.9742 2.00000
23 -10.9621 2.00000
24 -10.7627 2.00000
25 -10.5125 2.00000
26 -10.5042 2.00000
27 -10.4802 2.00000
28 -10.4574 2.00000
29 -10.4218 2.00000
30 -10.3097 2.00000
31 -9.9498 2.00000
32 -9.7915 2.00000
33 -9.7445 2.00000
34 -9.5594 2.00000
35 -9.4980 2.00000
36 -9.3989 2.00000
37 -9.2713 2.00000
38 -6.4451 2.00057
39 -1.8856 -0.00000
40 -1.4311 -0.00000
41 -0.7058 0.00000
42 0.3500 0.00000
43 0.7660 0.00000
44 1.4320 0.00000
45 1.5042 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.7033 2.00000
2 -30.7254 2.00000
3 -30.5342 2.00000
4 -30.0839 2.00000
5 -30.0717 2.00000
6 -29.8386 2.00000
7 -29.6764 2.00000
8 -29.6510 2.00000
9 -29.4916 2.00000
10 -20.0486 2.00000
11 -14.5785 2.00000
12 -13.9950 2.00000
13 -13.8883 2.00000
14 -13.1027 2.00000
15 -12.5712 2.00000
16 -12.3517 2.00000
17 -12.2086 2.00000
18 -12.1602 2.00000
19 -12.0944 2.00000
20 -11.7557 2.00000
21 -11.0316 2.00000
22 -10.9797 2.00000
23 -10.9619 2.00000
24 -10.7634 2.00000
25 -10.5288 2.00000
26 -10.5092 2.00000
27 -10.4832 2.00000
28 -10.4572 2.00000
29 -10.4121 2.00000
30 -10.3083 2.00000
31 -9.9489 2.00000
32 -9.7938 2.00000
33 -9.7306 2.00000
34 -9.5602 2.00000
35 -9.4984 2.00000
36 -9.3986 2.00000
37 -9.2746 2.00000
38 -6.4455 2.00127
39 -1.8879 -0.00000
40 -1.4433 -0.00000
41 -0.4392 0.00000
42 -0.1361 0.00000
43 1.1061 0.00000
44 1.1126 0.00000
45 1.6203 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.7032 2.00000
2 -30.7255 2.00000
3 -30.5339 2.00000
4 -30.0839 2.00000
5 -30.0717 2.00000
6 -29.8387 2.00000
7 -29.6762 2.00000
8 -29.6513 2.00000
9 -29.4920 2.00000
10 -20.0486 2.00000
11 -14.5784 2.00000
12 -13.9949 2.00000
13 -13.8884 2.00000
14 -13.1028 2.00000
15 -12.5712 2.00000
16 -12.3518 2.00000
17 -12.2086 2.00000
18 -12.1604 2.00000
19 -12.0943 2.00000
20 -11.7559 2.00000
21 -11.0318 2.00000
22 -10.9798 2.00000
23 -10.9616 2.00000
24 -10.7635 2.00000
25 -10.5290 2.00000
26 -10.5089 2.00000
27 -10.4825 2.00000
28 -10.4573 2.00000
29 -10.4124 2.00000
30 -10.3083 2.00000
31 -9.9492 2.00000
32 -9.7938 2.00000
33 -9.7308 2.00000
34 -9.5599 2.00000
35 -9.4987 2.00000
36 -9.3989 2.00000
37 -9.2743 2.00000
38 -6.4456 2.00151
39 -1.8889 -0.00000
40 -1.4314 -0.00000
41 -0.4406 0.00000
42 -0.1460 0.00000
43 1.0526 0.00000
44 1.1351 0.00000
45 1.7263 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.7035 2.00000
2 -30.7257 2.00000
3 -30.5338 2.00000
4 -30.0837 2.00000
5 -30.0722 2.00000
6 -29.8382 2.00000
7 -29.6763 2.00000
8 -29.6512 2.00000
9 -29.4919 2.00000
10 -20.0485 2.00000
11 -14.5782 2.00000
12 -13.9970 2.00000
13 -13.8866 2.00000
14 -13.1025 2.00000
15 -12.5635 2.00000
16 -12.3504 2.00000
17 -12.2293 2.00000
18 -12.1604 2.00000
19 -12.0903 2.00000
20 -11.7494 2.00000
21 -11.0425 2.00000
22 -10.9743 2.00000
23 -10.9620 2.00000
24 -10.7625 2.00000
25 -10.5126 2.00000
26 -10.5043 2.00000
27 -10.4798 2.00000
28 -10.4575 2.00000
29 -10.4215 2.00000
30 -10.3096 2.00000
31 -9.9496 2.00000
32 -9.7916 2.00000
33 -9.7445 2.00000
34 -9.5597 2.00000
35 -9.4980 2.00000
36 -9.3990 2.00000
37 -9.2708 2.00000
38 -6.4449 2.00009
39 -1.8849 -0.00000
40 -1.4434 -0.00000
41 -0.6518 0.00000
42 0.3755 0.00000
43 0.9386 0.00000
44 0.9630 0.00000
45 1.3897 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.7024 2.00000
2 -30.7245 2.00000
3 -30.5330 2.00000
4 -30.0828 2.00000
5 -30.0707 2.00000
6 -29.8376 2.00000
7 -29.6752 2.00000
8 -29.6501 2.00000
9 -29.4907 2.00000
10 -20.0483 2.00000
11 -14.5779 2.00000
12 -13.9944 2.00000
13 -13.8877 2.00000
14 -13.1020 2.00000
15 -12.5705 2.00000
16 -12.3511 2.00000
17 -12.2078 2.00000
18 -12.1593 2.00000
19 -12.0937 2.00000
20 -11.7550 2.00000
21 -11.0309 2.00000
22 -10.9788 2.00000
23 -10.9606 2.00000
24 -10.7625 2.00000
25 -10.5279 2.00000
26 -10.5081 2.00000
27 -10.4817 2.00000
28 -10.4566 2.00000
29 -10.4111 2.00000
30 -10.3073 2.00000
31 -9.9480 2.00000
32 -9.7926 2.00000
33 -9.7296 2.00000
34 -9.5585 2.00000
35 -9.4975 2.00000
36 -9.3975 2.00000
37 -9.2733 2.00000
38 -6.4442 1.99844
39 -1.8868 -0.00000
40 -1.4400 -0.00000
41 -0.3987 0.00000
42 -0.0832 0.00000
43 1.2148 0.00000
44 1.2580 0.00000
45 1.2750 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
19.896 27.768 0.003 0.001 -0.004 0.006 0.003 -0.008
27.768 38.759 0.004 0.002 -0.006 0.008 0.004 -0.012
0.003 0.004 4.385 -0.000 0.002 8.183 -0.001 0.004
0.001 0.002 -0.000 4.388 0.001 -0.001 8.188 0.001
-0.004 -0.006 0.002 0.001 4.386 0.004 0.001 8.185
0.006 0.008 8.183 -0.001 0.004 15.281 -0.002 0.007
0.003 0.004 -0.001 8.188 0.001 -0.002 15.289 0.002
-0.008 -0.012 0.004 0.001 8.185 0.007 0.002 15.284
total augmentation occupancy for first ion, spin component: 1
12.729 -6.926 1.295 0.203 -0.837 -0.526 -0.073 0.335
-6.926 4.025 -0.887 -0.144 0.590 0.335 0.045 -0.217
1.295 -0.887 5.095 -0.187 0.789 -1.637 0.082 -0.356
0.203 -0.144 -0.187 6.505 0.072 0.083 -2.247 -0.036
-0.837 0.590 0.789 0.072 5.844 -0.357 -0.036 -1.956
-0.526 0.335 -1.637 0.083 -0.357 0.558 -0.033 0.150
-0.073 0.045 0.082 -2.247 -0.036 -0.033 0.811 0.015
0.335 -0.217 -0.356 -0.036 -1.956 0.150 0.015 0.690
------------------------ 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 -354.99416 3335.86724 -1038.37547 176.22948 29.10117 -178.40091
Hartree 1545.90890 5066.43954 948.83551 83.10683 -8.31717 -150.66487
E(xc) -408.72921 -408.95384 -408.87957 0.36045 0.12715 -0.02449
Local -2268.31022 -9510.75555 -993.47055 -235.19965 -4.78716 327.80785
n-local -302.98687 -309.75296 -304.15708 1.93819 3.39718 -0.95865
augment 149.79099 153.94570 150.03207 -2.95676 -1.90704 0.23534
Kinetic 1608.39695 1644.19627 1615.37468 -22.16752 -18.38222 2.18757
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8449846 -8.9349551 -10.5617725 1.3110123 -0.7681032 0.1818458
in kB -17.3755885 -14.3153826 -16.9218325 2.1004741 -1.2306376 0.2913492
external PRESSURE = -16.2042678 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
-----------------------------------------------------------------------------------------------
0.356E+02 -.404E+02 -.220E+02 -.345E+02 0.401E+02 0.216E+02 -.968E+00 0.220E+00 0.442E+00 0.197E-04 0.128E-03 0.139E-03
0.111E+02 0.640E+02 -.170E+02 -.114E+02 -.655E+02 0.176E+02 0.243E+00 0.150E+01 -.518E+00 0.250E-03 -.300E-04 0.120E-03
-.463E+02 0.139E+02 -.196E+03 0.413E+02 -.320E+02 0.230E+03 0.504E+01 0.181E+02 -.332E+02 0.281E-04 0.337E-04 0.215E-03
0.566E+02 -.220E+03 0.346E+03 -.550E+02 0.245E+03 -.391E+03 -.170E+01 -.243E+02 0.447E+02 0.110E-03 0.999E-04 0.461E-04
-.957E+02 -.194E+03 -.326E+03 0.114E+03 0.223E+03 0.364E+03 -.184E+02 -.287E+02 -.379E+02 0.173E-03 0.174E-03 0.147E-03
0.411E+03 -.183E+02 -.108E+03 -.458E+03 0.357E+01 0.120E+03 0.475E+02 0.147E+02 -.117E+02 -.776E-04 -.334E-04 0.874E-05
0.285E+03 -.474E+02 -.241E+03 -.311E+03 0.842E+02 0.259E+03 0.267E+02 -.368E+02 -.183E+02 -.937E-04 0.192E-03 -.108E-03
0.372E+02 0.215E+03 -.302E+03 -.398E+02 -.250E+03 0.338E+03 0.241E+01 0.345E+02 -.362E+02 0.578E-04 -.362E-03 0.132E-03
-.515E+03 -.143E+03 0.500E+02 0.557E+03 0.157E+03 -.600E+02 -.415E+02 -.144E+02 0.101E+02 0.101E-02 0.366E-03 -.141E-03
0.206E+03 0.163E+03 0.340E+03 -.228E+03 -.176E+03 -.383E+03 0.222E+02 0.125E+02 0.436E+02 0.151E-03 0.728E-05 0.526E-04
0.256E+02 0.100E+03 0.445E+03 -.337E+02 -.120E+03 -.480E+03 0.803E+01 0.199E+02 0.349E+02 -.168E-03 -.312E-03 -.584E-03
-.410E+03 0.116E+03 0.280E+02 0.460E+03 -.110E+03 -.365E+02 -.496E+02 -.579E+01 0.854E+01 0.433E-03 0.680E-04 -.164E-03
-----------------------------------------------------------------------------------------------
-.243E-02 0.855E+01 -.422E+01 0.000E+00 -.995E-13 -.711E-14 -.129E-02 -.857E+01 0.420E+01 0.189E-02 0.331E-03 -.137E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.15534 7.64958 5.31752 0.075246 -0.036421 0.008948
3.37787 3.10927 5.36443 -0.100258 0.028975 0.138029
4.26457 6.19639 5.23894 0.027775 -0.017650 -0.042857
3.19853 8.41369 3.93705 -0.102582 0.147140 -0.035909
3.73097 8.53578 6.49405 -0.014941 -0.036217 -0.065785
1.68264 7.19323 5.67399 0.218249 -0.028693 -0.114349
2.54789 4.32956 5.94647 0.076794 -0.012507 0.120488
3.28692 2.00096 6.48317 -0.154894 -0.466166 0.059272
5.51611 6.77526 4.89142 0.049236 0.144585 0.009460
2.68300 2.69644 4.00914 -0.049143 -0.235619 -0.102073
3.87778 5.52050 4.01326 -0.071730 0.334515 -0.039060
4.92244 3.30685 5.10326 0.046249 0.178057 0.063836
-----------------------------------------------------------------------------------
total drift: -0.001828 -0.015010 -0.018210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.3074607965 eV
energy without entropy= -63.3190571881 energy(sigma->0) = -63.31132626
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.637 0.940 0.486 2.063
2 0.614 0.962 0.563 2.139
3 1.062 1.834 0.038 2.934
4 1.476 3.746 0.006 5.229
5 1.476 3.745 0.006 5.227
6 1.476 3.743 0.006 5.226
7 1.474 3.755 0.006 5.236
8 1.474 3.756 0.006 5.236
9 1.494 3.644 0.011 5.149
10 1.474 3.753 0.006 5.233
11 1.494 3.644 0.010 5.148
12 1.475 3.752 0.006 5.233
--------------------------------------------------
tot 15.63 37.27 1.15 54.05
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 178.157
User time (sec): 177.309
System time (sec): 0.848
Elapsed time (sec): 178.230
Maximum memory used (kb): 911608.
Average memory used (kb): N/A
Minor page faults: 166739
Major page faults: 0
Voluntary context switches: 3055