./iterations/neb0_image01_iter20_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 2024.09.19 23:59:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.300 0.751 0.544- 5 1.58 6 1.58 4 1.58 3 1.74
2 0.288 0.427 0.541- 7 1.59 10 1.60 8 1.61 3 1.71
3 0.351 0.585 0.529- 9 1.46 2 1.71 1 1.74
4 0.314 0.833 0.410- 1 1.58
5 0.384 0.831 0.651- 1 1.58
6 0.148 0.747 0.588- 1 1.58
7 0.145 0.449 0.608- 2 1.59
8 0.367 0.322 0.634- 2 1.61
9 0.488 0.597 0.480- 3 1.46
10 0.269 0.353 0.401- 2 1.60
11 0.528 0.343 0.387- 12 1.42
12 0.641 0.336 0.473- 11 1.42
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)
0.300408870 0.750511850 0.544454290
0.287690510 0.426942470 0.541368750
0.351253430 0.585045290 0.529405630
0.314266720 0.832820490 0.409924040
0.384316370 0.831293040 0.651413160
0.148248970 0.747432400 0.587991230
0.144645780 0.448635470 0.608051730
0.367322420 0.321849520 0.633700410
0.488132660 0.596720230 0.479612640
0.268896870 0.352883150 0.401293810
0.528112530 0.342843670 0.386795640
0.641108580 0.335774220 0.473259420
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)
0.30040887 0.75051185 0.54445429
0.28769051 0.42694247 0.54136875
0.35125343 0.58504529 0.52940563
0.31426672 0.83282049 0.40992404
0.38431637 0.83129304 0.65141316
0.14824897 0.74743240 0.58799123
0.14464578 0.44863547 0.60805173
0.36732242 0.32184952 0.63370041
0.48813266 0.59672023 0.47961264
0.26889687 0.35288315 0.40129381
0.52811253 0.34284367 0.38679564
0.64110858 0.33577422 0.47325942
position of ions in cartesian coordinates (Angst):
3.00408870 7.50511850 5.44454290
2.87690510 4.26942470 5.41368750
3.51253430 5.85045290 5.29405630
3.14266720 8.32820490 4.09924040
3.84316370 8.31293040 6.51413160
1.48248970 7.47432400 5.87991230
1.44645780 4.48635470 6.08051730
3.67322420 3.21849520 6.33700410
4.88132660 5.96720230 4.79612640
2.68896870 3.52883150 4.01293810
5.28112530 3.42843670 3.86795640
6.41108580 3.35774220 4.73259420
--------------------------------------------------------------------------------------------------------
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 241674. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1626. 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 2294
Maximum index for augmentation-charges 4060 (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 : 896
total energy-change (2. order) : 0.8026647E+03 (-0.2576432E+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 = 1580.73311553
-Hartree energ DENC = -7085.18211194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29581421
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00509735
eigenvalues EBANDS = -440.99090075
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 802.66468835 eV
energy without entropy = 802.66978570 energy(sigma->0) = 802.66638746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6951532E+03 (-0.6782266E+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 = 1580.73311553
-Hartree energ DENC = -7085.18211194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29581421
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00491175
eigenvalues EBANDS = -1136.15415420
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.51144399 eV
energy without entropy = 107.50653224 energy(sigma->0) = 107.50980674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) :-0.1675268E+03 (-0.1670549E+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 = 1580.73311553
-Hartree energ DENC = -7085.18211194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29581421
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01135489
eigenvalues EBANDS = -1303.68734940
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.01530806 eV
energy without entropy = -60.02666295 energy(sigma->0) = -60.01909303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.4914986E+01 (-0.4899455E+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 = 1580.73311553
-Hartree energ DENC = -7085.18211194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29581421
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.03887962
eigenvalues EBANDS = -1308.62986026
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.93029419 eV
energy without entropy = -64.96917382 energy(sigma->0) = -64.94325407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5884496E-01 (-0.5869484E-01)
number of electron 76.0000003 magnetization
augmentation part 11.8913421 magnetization
Broyden mixing:
rms(total) = 0.20444E+01 rms(broyden)= 0.20350E+01
rms(prec ) = 0.23286E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7085.18211194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29581421
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.03890632
eigenvalues EBANDS = -1308.68873192
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.98913916 eV
energy without entropy = -65.02804548 energy(sigma->0) = -65.00210793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5060345E+01 (-0.1757335E+01)
number of electron 76.0000004 magnetization
augmentation part 11.1873457 magnetization
Broyden mixing:
rms(total) = 0.10856E+01 rms(broyden)= 0.10849E+01
rms(prec ) = 0.11503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
1.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7172.91266581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23699049
PAW double counting = 6500.34287067 -6514.48823895
entropy T*S EENTRO = 0.01159623
eigenvalues EBANDS = -1219.58496627
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.92879432 eV
energy without entropy = -59.94039055 energy(sigma->0) = -59.93265973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.3101456E+00 (-0.1179567E+00)
number of electron 76.0000004 magnetization
augmentation part 11.1459449 magnetization
Broyden mixing:
rms(total) = 0.42048E+00 rms(broyden)= 0.42041E+00
rms(prec ) = 0.45478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
1.0666 1.7696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7186.09585932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21905089
PAW double counting = 7961.42801663 -7974.47519160
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1208.17188094
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61864868 eV
energy without entropy = -59.63024502 energy(sigma->0) = -59.62251413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9464017E-02 (-0.1939756E-01)
number of electron 76.0000004 magnetization
augmentation part 11.1468278 magnetization
Broyden mixing:
rms(total) = 0.13338E+00 rms(broyden)= 0.13335E+00
rms(prec ) = 0.15039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.3091 1.1385 1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7192.64750461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68325427
PAW double counting = 8776.39061366 -8788.78575980
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1202.72700383
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.60918466 eV
energy without entropy = -59.62078100 energy(sigma->0) = -59.61305011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6213611E-02 (-0.3111528E-02)
number of electron 76.0000004 magnetization
augmentation part 11.1478876 magnetization
Broyden mixing:
rms(total) = 0.38739E-01 rms(broyden)= 0.38649E-01
rms(prec ) = 0.46421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
2.3915 1.4545 1.0171 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7196.67257064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93828674
PAW double counting = 9039.45195191 -9051.60080607
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1199.20947589
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61539827 eV
energy without entropy = -59.62699463 energy(sigma->0) = -59.61926372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1467157E-02 (-0.6838798E-03)
number of electron 76.0000004 magnetization
augmentation part 11.1456371 magnetization
Broyden mixing:
rms(total) = 0.22179E-01 rms(broyden)= 0.22177E-01
rms(prec ) = 0.27558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
2.3951 1.6853 1.0038 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7197.71540652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98589834
PAW double counting = 9032.92203248 -9045.05204959
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1198.23455580
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61686543 eV
energy without entropy = -59.62846179 energy(sigma->0) = -59.62073088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.1386879E-02 (-0.2321157E-03)
number of electron 76.0000004 magnetization
augmentation part 11.1455078 magnetization
Broyden mixing:
rms(total) = 0.90491E-02 rms(broyden)= 0.90342E-02
rms(prec ) = 0.13622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
2.3271 2.3271 1.2093 1.0255 0.9935 0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7198.30751104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00107908
PAW double counting = 9008.46801846 -9020.59030866
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1197.66674580
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61825231 eV
energy without entropy = -59.62984866 energy(sigma->0) = -59.62211776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1561735E-02 (-0.4484652E-04)
number of electron 76.0000004 magnetization
augmentation part 11.1453298 magnetization
Broyden mixing:
rms(total) = 0.31020E-02 rms(broyden)= 0.30965E-02
rms(prec ) = 0.70517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
2.6576 2.4730 1.3663 1.1379 0.9925 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7198.88901340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01539966
PAW double counting = 8990.70979498 -9002.82964913
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1197.10356183
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61981404 eV
energy without entropy = -59.63141040 energy(sigma->0) = -59.62367949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1022554E-02 (-0.1378074E-04)
number of electron 76.0000004 magnetization
augmentation part 11.1451021 magnetization
Broyden mixing:
rms(total) = 0.21346E-02 rms(broyden)= 0.21332E-02
rms(prec ) = 0.48089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
2.7183 2.2334 1.8061 1.2282 1.0057 1.0057 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7199.24749813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02267061
PAW double counting = 8986.13791593 -8998.25630740
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.75483328
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62083659 eV
energy without entropy = -59.63243296 energy(sigma->0) = -59.62470205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.7820360E-03 (-0.6086499E-05)
number of electron 76.0000004 magnetization
augmentation part 11.1450525 magnetization
Broyden mixing:
rms(total) = 0.11198E-02 rms(broyden)= 0.11188E-02
rms(prec ) = 0.31615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
3.0196 2.4036 2.0791 1.2102 1.1085 1.1085 0.9591 0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7199.47620557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02525118
PAW double counting = 8989.46941856 -9001.58661963
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.53067884
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62161863 eV
energy without entropy = -59.63321499 energy(sigma->0) = -59.62548408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.6841402E-03 (-0.7542542E-05)
number of electron 76.0000004 magnetization
augmentation part 11.1450912 magnetization
Broyden mixing:
rms(total) = 0.84555E-03 rms(broyden)= 0.84447E-03
rms(prec ) = 0.17360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
3.7042 2.5899 2.1487 1.5978 0.9350 0.9350 1.2189 1.0754 0.9818 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7199.73730681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02664657
PAW double counting = 8989.00383090 -9001.12069500
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.27199411
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62230277 eV
energy without entropy = -59.63389913 energy(sigma->0) = -59.62616823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.2248470E-03 (-0.2499797E-05)
number of electron 76.0000004 magnetization
augmentation part 11.1450738 magnetization
Broyden mixing:
rms(total) = 0.47845E-03 rms(broyden)= 0.47742E-03
rms(prec ) = 0.99994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
4.8476 2.8135 2.4270 1.7719 0.9352 0.9352 1.1403 1.1403 1.0249 0.9851
0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7199.85228704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02693683
PAW double counting = 8989.84933569 -9001.96626755
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.15746123
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62252762 eV
energy without entropy = -59.63412398 energy(sigma->0) = -59.62639307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.1275459E-03 (-0.6710239E-06)
number of electron 76.0000004 magnetization
augmentation part 11.1450653 magnetization
Broyden mixing:
rms(total) = 0.40795E-03 rms(broyden)= 0.40787E-03
rms(prec ) = 0.65266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7706
5.6462 2.6573 2.2836 2.2836 1.3782 0.9342 0.9342 1.2655 1.0277 1.0277
1.0318 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7199.89817326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02696422
PAW double counting = 8991.30415006 -9003.42108356
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.11172830
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62265516 eV
energy without entropy = -59.63425153 energy(sigma->0) = -59.62652062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.9021830E-04 (-0.4963317E-06)
number of electron 76.0000004 magnetization
augmentation part 11.1450546 magnetization
Broyden mixing:
rms(total) = 0.15998E-03 rms(broyden)= 0.15986E-03
rms(prec ) = 0.32648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
6.7880 3.2728 2.6316 2.3909 1.7021 0.9345 0.9345 1.1232 1.1232 1.1181
0.9663 0.9663 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7199.91827812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02705384
PAW double counting = 8990.24426893 -9002.36156629
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.09143941
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62274538 eV
energy without entropy = -59.63434175 energy(sigma->0) = -59.62661084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.4885214E-04 (-0.3300084E-06)
number of electron 76.0000004 magnetization
augmentation part 11.1450596 magnetization
Broyden mixing:
rms(total) = 0.10525E-03 rms(broyden)= 0.10515E-03
rms(prec ) = 0.16481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9160
7.0594 3.4941 2.5155 2.1836 2.1836 0.9349 0.9349 1.2991 1.1636 1.1636
1.1989 0.9859 0.8914 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7199.92256165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02686810
PAW double counting = 8990.25209876 -9002.36936147
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.08705365
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62279423 eV
energy without entropy = -59.63439060 energy(sigma->0) = -59.62665969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.1783348E-04 (-0.1105449E-06)
number of electron 76.0000004 magnetization
augmentation part 11.1450555 magnetization
Broyden mixing:
rms(total) = 0.65676E-04 rms(broyden)= 0.65605E-04
rms(prec ) = 0.97383E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
7.6123 3.9310 2.7210 2.4294 2.0229 1.4784 0.9340 0.9340 1.1467 1.1467
1.2242 1.0758 0.9104 0.9104 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7199.92459234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02686469
PAW double counting = 8990.43467008 -9002.55181760
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.08515257
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62281207 eV
energy without entropy = -59.63440843 energy(sigma->0) = -59.62667752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.6124399E-05 (-0.4956480E-07)
number of electron 76.0000004 magnetization
augmentation part 11.1450555 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1580.73311553
-Hartree energ DENC = -7199.92537683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02686061
PAW double counting = 8990.30237915 -9002.41951768
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.08437912
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62281819 eV
energy without entropy = -59.63441456 energy(sigma->0) = -59.62668365
--------------------------------------------------------------------------------------------------------
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 -95.7691 2 -95.8181 3 -75.3944 4 -85.6880 5 -85.6850
6 -85.7894 7 -85.7401 8 -85.5366 9 -86.3280 10 -85.6619
11 -87.3582 12 -87.2380
E-fermi : -6.7196 XC(G=0): -2.2132 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0878 2.00000
2 -30.6419 2.00000
3 -30.3628 2.00000
4 -30.2631 2.00000
5 -29.7389 2.00000
6 -29.6460 2.00000
7 -29.6269 2.00000
8 -29.4596 2.00000
9 -26.9716 2.00000
10 -20.9396 2.00000
11 -14.8439 2.00000
12 -14.6070 2.00000
13 -13.9592 2.00000
14 -13.0134 2.00000
15 -12.6450 2.00000
16 -12.1319 2.00000
17 -12.0938 2.00000
18 -12.0248 2.00000
19 -11.9248 2.00000
20 -11.9052 2.00000
21 -11.8025 2.00000
22 -10.9841 2.00000
23 -10.7417 2.00000
24 -10.6503 2.00000
25 -10.6134 2.00000
26 -10.5615 2.00000
27 -10.5087 2.00000
28 -10.4894 2.00000
29 -10.1230 2.00000
30 -9.9042 2.00000
31 -9.8621 2.00000
32 -9.7717 2.00000
33 -9.5395 2.00000
34 -9.4617 2.00000
35 -8.9707 2.00000
36 -8.6397 2.00000
37 -8.6062 2.00000
38 -6.8871 1.99812
39 -5.2941 -0.00000
40 -2.8018 -0.00000
41 -0.7380 0.00000
42 0.8663 0.00000
43 0.8805 0.00000
44 1.3071 0.00000
45 1.4554 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0891 2.00000
2 -30.6432 2.00000
3 -30.3641 2.00000
4 -30.2646 2.00000
5 -29.7403 2.00000
6 -29.6474 2.00000
7 -29.6281 2.00000
8 -29.4608 2.00000
9 -26.9732 2.00000
10 -20.9400 2.00000
11 -14.8443 2.00000
12 -14.6081 2.00000
13 -13.9601 2.00000
14 -13.0144 2.00000
15 -12.6458 2.00000
16 -12.1329 2.00000
17 -12.0949 2.00000
18 -12.0259 2.00000
19 -11.9260 2.00000
20 -11.9063 2.00000
21 -11.8038 2.00000
22 -10.9855 2.00000
23 -10.7432 2.00000
24 -10.6518 2.00000
25 -10.6147 2.00000
26 -10.5627 2.00000
27 -10.5098 2.00000
28 -10.4904 2.00000
29 -10.1246 2.00000
30 -9.9054 2.00000
31 -9.8635 2.00000
32 -9.7733 2.00000
33 -9.5408 2.00000
34 -9.4637 2.00000
35 -8.9725 2.00000
36 -8.6423 2.00000
37 -8.6083 2.00000
38 -6.8884 2.00103
39 -5.2978 -0.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
19.853 27.708 0.002 -0.001 0.002 0.003 -0.001 0.004
27.708 38.676 0.002 -0.001 0.003 0.004 -0.002 0.006
0.002 0.002 4.377 -0.000 0.001 8.169 -0.000 0.001
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0.002 0.003 0.001 -0.001 4.381 0.001 -0.001 8.176
0.003 0.004 8.169 -0.000 0.001 15.253 -0.001 0.002
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0.004 0.006 0.001 -0.001 8.176 0.002 -0.002 15.266
total augmentation occupancy for first ion, spin component: 1
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0.222 -0.144 -0.215 -0.011 -2.101 0.095 0.004 0.751
------------------------ 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 973.64902 1920.21188 -1313.13267 -287.37662 163.22302 -353.23839
Hartree 2670.34397 3793.10567 736.47572 -246.49603 145.75626 -327.27985
E(xc) -407.34935 -408.22725 -408.09019 -0.04432 -0.00315 -0.06484
Local -4687.17499 -6842.26289 -523.45871 533.24499 -311.37228 695.41253
n-local -300.69875 -307.90110 -310.08845 0.78364 -0.48782 2.48895
augment 143.54281 157.43756 151.04512 0.13599 0.55138 -4.22383
Kinetic 1577.23474 1654.43076 1635.67753 -0.15416 3.00104 -12.80954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3739116 -13.1267271 -11.4930212 0.0934768 0.6684517 0.2850276
in kB -16.6208460 -21.0313446 -18.4138581 0.1497664 1.0709782 0.4566647
external PRESSURE = -18.6886829 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
-----------------------------------------------------------------------------------------------
0.161E+02 -.375E+02 -.108E+02 -.171E+02 0.377E+02 0.111E+02 0.790E+00 -.761E-01 -.242E+00 0.151E-03 -.408E-04 0.447E-04
0.374E+02 0.161E+02 -.252E+02 -.388E+02 -.153E+02 0.255E+02 0.112E+01 -.216E+01 0.105E+00 0.475E-04 0.140E-03 0.387E-04
0.637E+02 -.204E+02 -.499E+02 -.753E+02 0.206E+02 0.562E+02 0.121E+02 0.714E+00 -.639E+01 0.582E-04 0.925E-04 0.236E-04
0.124E+02 -.227E+03 0.331E+03 -.802E+01 0.253E+03 -.374E+03 -.430E+01 -.267E+02 0.421E+02 0.595E-04 0.515E-04 0.114E-03
-.172E+03 -.218E+03 -.297E+03 0.198E+03 0.244E+03 0.331E+03 -.264E+02 -.263E+02 -.337E+02 0.123E-03 0.680E-06 -.870E-04
0.373E+03 -.115E+03 -.118E+03 -.422E+03 0.115E+03 0.132E+03 0.482E+02 0.352E+00 -.138E+02 0.165E-03 -.181E-03 -.790E-04
0.366E+03 0.581E+02 -.187E+03 -.411E+03 -.523E+02 0.208E+03 0.444E+02 -.571E+01 -.209E+02 -.586E-04 0.224E-03 0.575E-04
-.863E+02 0.248E+03 -.317E+03 0.109E+03 -.280E+03 0.345E+03 -.232E+02 0.325E+02 -.277E+02 0.532E-04 0.436E-04 -.115E-03
-.387E+03 -.125E+03 0.118E+03 0.427E+03 0.127E+03 -.133E+03 -.407E+02 -.246E+01 0.146E+02 0.344E-03 0.507E-04 0.284E-04
0.188E+03 0.190E+03 0.338E+03 -.194E+03 -.213E+03 -.380E+03 0.611E+01 0.233E+02 0.425E+02 0.845E-04 0.345E-04 -.192E-04
-.287E+01 0.123E+03 0.355E+03 -.249E+02 -.122E+03 -.378E+03 0.279E+02 -.832E+00 0.233E+02 -.140E-03 0.669E-04 -.169E-03
-.426E+03 0.113E+03 -.134E+03 0.456E+03 -.115E+03 0.157E+03 -.293E+02 0.206E+01 -.224E+02 0.361E-04 0.304E-03 0.591E-04
-----------------------------------------------------------------------------------------------
-.167E+02 0.534E+01 0.247E+01 -.227E-12 -.128E-12 0.256E-12 0.168E+02 -.533E+01 -.246E+01 0.923E-03 0.787E-03 -.103E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.00409 7.50512 5.44454 -0.236113 0.075358 0.065466
2.87691 4.26942 5.41369 -0.293848 -1.367963 0.386902
3.51253 5.85045 5.29406 0.521550 0.878461 -0.101277
3.14267 8.32820 4.09924 0.051455 -0.220933 -0.170172
3.84316 8.31293 6.51413 0.138800 -0.156730 0.154118
1.48249 7.47432 5.87991 -0.059924 -0.080792 0.034459
1.44646 4.48635 6.08052 0.164924 0.126701 -0.150656
3.67322 3.21850 6.33700 -0.140184 0.801064 -0.418593
4.88133 5.96720 4.79613 -0.328253 -0.216428 0.142990
2.68897 3.52883 4.01294 -0.027336 0.288871 0.116310
5.28113 3.42844 3.86796 0.132623 -0.130356 -0.035387
6.41109 3.35774 4.73259 0.076306 0.002748 -0.024159
-----------------------------------------------------------------------------------
total drift: 0.025190 0.016351 0.001866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6228181923 eV
energy without entropy= -59.6344145568 energy(sigma->0) = -59.62668365
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.624 0.955 0.510 2.089
2 0.622 0.941 0.490 2.054
3 0.979 2.091 0.019 3.089
4 1.475 3.750 0.006 5.230
5 1.475 3.750 0.006 5.231
6 1.475 3.750 0.006 5.231
7 1.475 3.746 0.006 5.227
8 1.475 3.739 0.006 5.220
9 1.493 3.632 0.009 5.134
10 1.475 3.745 0.006 5.227
11 1.510 3.541 0.011 5.061
12 1.510 3.537 0.010 5.057
--------------------------------------------------
tot 15.59 37.18 1.09 53.85
total amount of memory used by VASP MPI-rank0 241674. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1626. 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): 162.044
User time (sec): 160.580
System time (sec): 1.464
Elapsed time (sec): 162.146
Maximum memory used (kb): 910840.
Average memory used (kb): N/A
Minor page faults: 167679
Major page faults: 0
Voluntary context switches: 2333