./iterations/neb0_image02_iter32_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 00:41:24
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 0.303 0.747 0.543- 6 1.58 4 1.59 5 1.59 3 1.75
2 0.296 0.419 0.537- 8 1.59 7 1.59 10 1.59 3 1.75
3 0.360 0.582 0.530- 9 1.46 2 1.75 1 1.75
4 0.319 0.827 0.407- 1 1.59
5 0.387 0.829 0.650- 1 1.59
6 0.150 0.740 0.584- 1 1.58
7 0.159 0.454 0.609- 2 1.59
8 0.370 0.310 0.625- 2 1.59
9 0.496 0.609 0.482- 3 1.46
10 0.263 0.350 0.398- 2 1.59
11 0.510 0.375 0.396- 12 1.42
12 0.611 0.332 0.486- 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)
0.302867330 0.746849840 0.543146970
0.295855980 0.419121910 0.537194920
0.360357660 0.581757750 0.529777900
0.319048580 0.826711840 0.406526320
0.387158430 0.828909730 0.650252290
0.150055280 0.739943110 0.584405340
0.158515710 0.453568210 0.609360670
0.370319030 0.309809850 0.625277580
0.495848920 0.609020580 0.482323380
0.263274420 0.349893590 0.397729860
0.510200050 0.374951690 0.395639390
0.610902340 0.332213690 0.485636100
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)
0.30286733 0.74684984 0.54314697
0.29585598 0.41912191 0.53719492
0.36035766 0.58175775 0.52977790
0.31904858 0.82671184 0.40652632
0.38715843 0.82890973 0.65025229
0.15005528 0.73994311 0.58440534
0.15851571 0.45356821 0.60936067
0.37031903 0.30980985 0.62527758
0.49584892 0.60902058 0.48232338
0.26327442 0.34989359 0.39772986
0.51020005 0.37495169 0.39563939
0.61090234 0.33221369 0.48563610
position of ions in cartesian coordinates (Angst):
3.02867330 7.46849840 5.43146970
2.95855980 4.19121910 5.37194920
3.60357660 5.81757750 5.29777900
3.19048580 8.26711840 4.06526320
3.87158430 8.28909730 6.50252290
1.50055280 7.39943110 5.84405340
1.58515710 4.53568210 6.09360670
3.70319030 3.09809850 6.25277580
4.95848920 6.09020580 4.82323380
2.63274420 3.49893590 3.97729860
5.10200050 3.74951690 3.95639390
6.10902340 3.32213690 4.85636100
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2281
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8027243E+03 (-0.2578206E+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 = 1767.59868719
-Hartree energ DENC = -7271.99659408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586644
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00249784
eigenvalues EBANDS = -441.12501045
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 802.72431992 eV
energy without entropy = 802.72681776 energy(sigma->0) = 802.72515253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6947586E+03 (-0.6777359E+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 = 1767.59868719
-Hartree energ DENC = -7271.99659408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586644
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00652742
eigenvalues EBANDS = -1135.89263371
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.96572192 eV
energy without entropy = 107.95919450 energy(sigma->0) = 107.96354611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1676097E+03 (-0.1671134E+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 = 1767.59868719
-Hartree energ DENC = -7271.99659408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586644
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1303.49727259
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64399490 eV
energy without entropy = -59.64544438 energy(sigma->0) = -59.64447806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.5092228E+01 (-0.5078462E+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 = 1767.59868719
-Hartree energ DENC = -7271.99659408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586644
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01314765
eigenvalues EBANDS = -1308.60119839
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.73622253 eV
energy without entropy = -64.74937018 energy(sigma->0) = -64.74060508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.5893122E-01 (-0.5881058E-01)
number of electron 76.0000169 magnetization
augmentation part 11.8807481 magnetization
Broyden mixing:
rms(total) = 0.20336E+01 rms(broyden)= 0.20253E+01
rms(prec ) = 0.23250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7271.99659408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586644
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01315310
eigenvalues EBANDS = -1308.66013505
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.79515375 eV
energy without entropy = -64.80830685 energy(sigma->0) = -64.79953811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5130695E+01 (-0.1767809E+01)
number of electron 76.0000146 magnetization
augmentation part 11.1916771 magnetization
Broyden mixing:
rms(total) = 0.10569E+01 rms(broyden)= 0.10562E+01
rms(prec ) = 0.11197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
1.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7358.08425013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27970292
PAW double counting = 6480.46429399 -6494.55918403
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1221.10780928
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66445913 eV
energy without entropy = -59.67605554 energy(sigma->0) = -59.66832460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2561630E+00 (-0.1326686E+00)
number of electron 76.0000145 magnetization
augmentation part 11.1441187 magnetization
Broyden mixing:
rms(total) = 0.42391E+00 rms(broyden)= 0.42385E+00
rms(prec ) = 0.45837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
1.1066 1.7839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7372.22566875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32313202
PAW double counting = 7885.59914907 -7898.62068152
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1208.82701424
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40829612 eV
energy without entropy = -59.41989244 energy(sigma->0) = -59.41216156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1944382E-01 (-0.1840949E-01)
number of electron 76.0000147 magnetization
augmentation part 11.1536382 magnetization
Broyden mixing:
rms(total) = 0.11951E+00 rms(broyden)= 0.11948E+00
rms(prec ) = 0.13649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
2.2869 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7378.31534166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75719811
PAW double counting = 8695.31416138 -8707.66111989
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1203.82653750
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38885230 eV
energy without entropy = -59.40044858 energy(sigma->0) = -59.39271773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.5015356E-02 (-0.2468116E-02)
number of electron 76.0000146 magnetization
augmentation part 11.1488777 magnetization
Broyden mixing:
rms(total) = 0.35838E-01 rms(broyden)= 0.35779E-01
rms(prec ) = 0.43676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
2.3680 1.4874 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7382.61159072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02851116
PAW double counting = 8942.71182388 -8954.86064712
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1200.00475213
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39386766 eV
energy without entropy = -59.40546395 energy(sigma->0) = -59.39773309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1883620E-02 (-0.5664752E-03)
number of electron 76.0000146 magnetization
augmentation part 11.1474953 magnetization
Broyden mixing:
rms(total) = 0.17493E-01 rms(broyden)= 0.17488E-01
rms(prec ) = 0.23748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.4208 1.8287 1.0280 1.0280 0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7383.75964678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07648361
PAW double counting = 8936.55513064 -8948.67506878
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1198.93543724
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39575128 eV
energy without entropy = -59.40734757 energy(sigma->0) = -59.39961671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 823
total energy-change (2. order) :-0.1526081E-02 (-0.1272078E-03)
number of electron 76.0000146 magnetization
augmentation part 11.1489217 magnetization
Broyden mixing:
rms(total) = 0.62998E-02 rms(broyden)= 0.62926E-02
rms(prec ) = 0.12245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.3918 2.2088 1.1858 0.9998 1.0238 1.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7384.36361053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08828424
PAW double counting = 8919.32315846 -8931.43055937
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1198.35733743
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39727736 eV
energy without entropy = -59.40887365 energy(sigma->0) = -59.40114279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1478842E-02 (-0.2841743E-04)
number of electron 76.0000146 magnetization
augmentation part 11.1482955 magnetization
Broyden mixing:
rms(total) = 0.27165E-02 rms(broyden)= 0.27131E-02
rms(prec ) = 0.74557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
2.7832 2.3959 1.5281 1.1491 0.9890 0.9900 0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7384.98405157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10433138
PAW double counting = 8907.95301559 -8920.06421208
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1197.75062679
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39875620 eV
energy without entropy = -59.41035250 energy(sigma->0) = -59.40262163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1443083E-02 (-0.1976474E-04)
number of electron 76.0000146 magnetization
augmentation part 11.1481956 magnetization
Broyden mixing:
rms(total) = 0.22628E-02 rms(broyden)= 0.22620E-02
rms(prec ) = 0.46735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
2.8913 2.3839 1.8681 1.1268 0.9875 0.9875 0.9937 0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7385.48718812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11231936
PAW double counting = 8903.65899820 -8915.76925684
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1197.25785916
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40019928 eV
energy without entropy = -59.41179559 energy(sigma->0) = -59.40406472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.8920584E-03 (-0.1135552E-04)
number of electron 76.0000146 magnetization
augmentation part 11.1480988 magnetization
Broyden mixing:
rms(total) = 0.13296E-02 rms(broyden)= 0.13272E-02
rms(prec ) = 0.28396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
3.0615 2.3580 2.3580 1.2482 0.9861 0.9861 1.0253 1.0253 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7385.75648472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11418507
PAW double counting = 8906.92384379 -8919.03337304
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.99204972
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40109134 eV
energy without entropy = -59.41268765 energy(sigma->0) = -59.40495678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 731
total energy-change (2. order) :-0.4605276E-03 (-0.3718056E-05)
number of electron 76.0000146 magnetization
augmentation part 11.1481726 magnetization
Broyden mixing:
rms(total) = 0.74933E-03 rms(broyden)= 0.74852E-03
rms(prec ) = 0.16237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
4.3944 2.6767 2.3583 1.6581 0.9816 0.9816 1.0602 1.0602 1.0012 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7385.92580152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11433339
PAW double counting = 8909.44269953 -8921.55112119
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.82444936
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40155187 eV
energy without entropy = -59.41314818 energy(sigma->0) = -59.40541731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.2166299E-03 (-0.1708491E-05)
number of electron 76.0000146 magnetization
augmentation part 11.1482042 magnetization
Broyden mixing:
rms(total) = 0.44930E-03 rms(broyden)= 0.44908E-03
rms(prec ) = 0.95948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
5.1549 2.8167 2.3826 1.9238 0.9829 0.9829 1.1650 1.1650 0.9992 0.9992
0.8035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7386.03093936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11432400
PAW double counting = 8909.42838326 -8921.53695979
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.71936390
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40176850 eV
energy without entropy = -59.41336481 energy(sigma->0) = -59.40563394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1500015E-03 (-0.9296852E-06)
number of electron 76.0000146 magnetization
augmentation part 11.1481788 magnetization
Broyden mixing:
rms(total) = 0.24916E-03 rms(broyden)= 0.24897E-03
rms(prec ) = 0.55519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
6.0921 2.8904 2.4449 2.3173 1.6028 0.9818 0.9818 1.1364 1.0298 1.0298
0.8887 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7386.06705986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11444635
PAW double counting = 8909.29198416 -8921.40105409
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.68302235
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40191850 eV
energy without entropy = -59.41351481 energy(sigma->0) = -59.40578394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 563
total energy-change (2. order) :-0.1002561E-03 (-0.6641642E-06)
number of electron 76.0000146 magnetization
augmentation part 11.1481693 magnetization
Broyden mixing:
rms(total) = 0.13989E-03 rms(broyden)= 0.13969E-03
rms(prec ) = 0.26927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.0545 3.4851 2.6631 2.4462 1.7355 1.2212 1.2212 0.9814 0.9814 1.1204
0.9629 0.8772 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7386.08537474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11448172
PAW double counting = 8908.95504450 -8921.06438296
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.66457457
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40201876 eV
energy without entropy = -59.41361507 energy(sigma->0) = -59.40588419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.3801382E-04 (-0.2549937E-06)
number of electron 76.0000146 magnetization
augmentation part 11.1481766 magnetization
Broyden mixing:
rms(total) = 0.10080E-03 rms(broyden)= 0.10074E-03
rms(prec ) = 0.14916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.1591 3.7086 2.6203 2.3823 1.9200 1.3419 1.3419 0.9871 0.9871 1.0677
1.0677 1.0063 0.8675 0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7386.08819596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11431040
PAW double counting = 8908.86467641 -8920.97390556
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.66172934
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40205677 eV
energy without entropy = -59.41365308 energy(sigma->0) = -59.40592221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 478
total energy-change (2. order) :-0.1556913E-04 (-0.9836936E-07)
number of electron 76.0000146 magnetization
augmentation part 11.1481699 magnetization
Broyden mixing:
rms(total) = 0.45845E-04 rms(broyden)= 0.45796E-04
rms(prec ) = 0.76345E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0578
7.8504 4.4059 2.6693 2.4892 2.4892 1.6797 1.2654 1.2654 0.9810 0.9810
1.0611 1.0611 0.9033 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7386.08994947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11431102
PAW double counting = 8909.06330715 -8921.17240724
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.66012110
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40207234 eV
energy without entropy = -59.41366865 energy(sigma->0) = -59.40593778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.7119278E-05 (-0.5741354E-07)
number of electron 76.0000146 magnetization
augmentation part 11.1481699 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1767.59868719
-Hartree energ DENC = -7386.09070740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11430037
PAW double counting = 8909.06589667 -8921.17494763
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.65940876
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40207946 eV
energy without entropy = -59.41367577 energy(sigma->0) = -59.40594490
--------------------------------------------------------------------------------------------------------
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 -95.6933 2 -95.8066 3 -75.1393 4 -85.5632 5 -85.5586
6 -85.7218 7 -85.6316 8 -85.7203 9 -86.1140 10 -85.6920
11 -87.8403 12 -87.5633
E-fermi : -6.4253 XC(G=0): -2.1888 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.6076 2.00000
2 -30.4803 2.00000
3 -30.3266 2.00000
4 -30.1903 2.00000
5 -29.6554 2.00000
6 -29.6449 2.00000
7 -29.6027 2.00000
8 -29.4801 2.00000
9 -27.3297 2.00000
10 -20.5527 2.00000
11 -15.0909 2.00000
12 -14.6566 2.00000
13 -13.8223 2.00000
14 -12.9659 2.00000
15 -12.7794 2.00000
16 -12.4889 2.00000
17 -12.1714 2.00000
18 -12.0562 2.00000
19 -11.9358 2.00000
20 -11.8877 2.00000
21 -11.7923 2.00000
22 -10.8294 2.00000
23 -10.7206 2.00000
24 -10.6019 2.00000
25 -10.5518 2.00000
26 -10.4857 2.00000
27 -10.4787 2.00000
28 -10.4015 2.00000
29 -10.0632 2.00000
30 -9.9554 2.00000
31 -9.7630 2.00000
32 -9.7335 2.00000
33 -9.5392 2.00000
34 -9.4417 2.00000
35 -9.0329 2.00000
36 -8.9498 2.00000
37 -8.6338 2.00000
38 -6.5929 1.99836
39 -5.5475 -0.00000
40 -2.4251 -0.00000
41 -0.7313 0.00000
42 0.7930 0.00000
43 0.8907 0.00000
44 1.3576 0.00000
45 1.4735 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.6088 2.00000
2 -30.4817 2.00000
3 -30.3281 2.00000
4 -30.1915 2.00000
5 -29.6567 2.00000
6 -29.6460 2.00000
7 -29.6041 2.00000
8 -29.4814 2.00000
9 -27.3313 2.00000
10 -20.5530 2.00000
11 -15.0918 2.00000
12 -14.6572 2.00000
13 -13.8231 2.00000
14 -12.9668 2.00000
15 -12.7808 2.00000
16 -12.4897 2.00000
17 -12.1723 2.00000
18 -12.0570 2.00000
19 -11.9367 2.00000
20 -11.8887 2.00000
21 -11.7933 2.00000
22 -10.8308 2.00000
23 -10.7219 2.00000
24 -10.6032 2.00000
25 -10.5534 2.00000
26 -10.4875 2.00000
27 -10.4800 2.00000
28 -10.4026 2.00000
29 -10.0648 2.00000
30 -9.9566 2.00000
31 -9.7644 2.00000
32 -9.7351 2.00000
33 -9.5407 2.00000
34 -9.4431 2.00000
35 -9.0350 2.00000
36 -8.9520 2.00000
37 -8.6357 2.00000
38 -6.5941 2.00091
39 -5.5523 -0.00000
40 -2.4327 -0.00000
41 -0.6817 0.00000
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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
19.839 27.688 0.004 0.000 0.001 0.008 0.000 0.001
27.688 38.647 0.006 0.000 0.001 0.011 0.000 0.001
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0.001 0.001 0.001 -0.001 8.169 0.002 -0.002 15.253
total augmentation occupancy for first ion, spin component: 1
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0.224 -0.146 -0.230 0.004 -2.083 0.100 -0.002 0.744
------------------------ 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 892.10088 2134.71005 -1259.21714 -341.21561 78.07304 -369.60491
Hartree 2610.98679 3985.06890 790.03490 -266.12181 94.44112 -334.80416
E(xc) -407.35827 -408.13478 -408.11646 -0.05317 -0.06414 -0.11599
Local -4554.55704 -7242.46418 -627.88207 597.43167 -186.72013 718.49136
n-local -302.49556 -307.54938 -309.70067 -1.15512 -2.35668 2.61231
augment 145.30379 156.22487 150.60981 1.89698 2.73729 -3.99920
Kinetic 1586.50299 1647.77269 1633.16173 7.93184 14.23743 -12.33168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4377725 -14.2931964 -11.0312691 -1.2852163 0.3479260 0.2477289
in kB -15.1209851 -22.9002352 -17.6740492 -2.0591444 0.5574391 0.3969056
external PRESSURE = -18.5650898 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.264E+02 -.473E+02 -.150E+02 -.271E+02 0.467E+02 0.151E+02 0.832E+00 0.277E+00 -.606E-01 -.541E-04 -.459E-05 0.327E-04
0.379E+02 0.176E+02 -.233E+02 -.405E+02 -.170E+02 0.243E+02 0.249E+01 -.347E+00 -.905E+00 -.561E-04 0.851E-05 0.158E-04
0.617E+02 -.106E+02 -.591E+02 -.735E+02 0.869E+01 0.666E+02 0.119E+02 0.240E+01 -.751E+01 0.308E-04 0.781E-04 0.421E-04
0.178E+02 -.233E+03 0.336E+03 -.125E+02 0.258E+03 -.378E+03 -.533E+01 -.252E+02 0.423E+02 -.820E-05 0.390E-04 0.301E-04
-.161E+03 -.227E+03 -.300E+03 0.188E+03 0.253E+03 0.333E+03 -.265E+02 -.258E+02 -.330E+02 0.601E-04 -.563E-04 0.469E-04
0.379E+03 -.120E+03 -.112E+03 -.427E+03 0.117E+03 0.125E+03 0.483E+02 0.226E+01 -.131E+02 -.844E-04 -.740E-04 0.138E-04
0.371E+03 0.536E+02 -.208E+03 -.414E+03 -.435E+02 0.231E+03 0.426E+02 -.102E+02 -.225E+02 -.258E-03 0.646E-04 0.170E-03
-.636E+02 0.273E+03 -.321E+03 0.862E+02 -.307E+03 0.349E+03 -.224E+02 0.349E+02 -.277E+02 0.745E-04 -.634E-04 -.232E-04
-.405E+03 -.156E+03 0.105E+03 0.444E+03 0.162E+03 -.118E+03 -.400E+02 -.634E+01 0.137E+02 0.423E-03 -.535E-05 0.272E-04
0.222E+03 0.194E+03 0.345E+03 -.233E+03 -.216E+03 -.388E+03 0.104E+02 0.219E+02 0.427E+02 -.342E-04 -.826E-04 -.149E-03
-.599E+02 0.580E+02 0.398E+03 0.368E+02 -.482E+02 -.425E+03 0.231E+02 -.101E+02 0.267E+02 0.410E-04 -.878E-05 -.375E-04
-.445E+03 0.202E+03 -.142E+03 0.472E+03 -.214E+03 0.166E+03 -.270E+02 0.118E+02 -.239E+02 0.165E-04 0.144E-03 0.828E-04
-----------------------------------------------------------------------------------------------
-.184E+02 0.454E+01 0.338E+01 0.568E-13 -.853E-13 -.568E-13 0.184E+02 -.452E+01 -.339E+01 0.151E-03 0.394E-04 0.251E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02867 7.46850 5.43147 0.158104 -0.307815 0.006145
2.95856 4.19122 5.37195 -0.148492 0.319424 0.090524
3.60358 5.81758 5.29778 0.057251 0.451910 -0.020659
3.19049 8.26712 4.06526 -0.079076 -0.222928 0.094486
3.87158 8.28910 6.50252 -0.159421 -0.224582 -0.045566
1.50055 7.39943 5.84405 0.041381 0.087217 0.014865
1.58516 4.53568 6.09361 -0.123761 -0.067579 -0.019542
3.70319 3.09810 6.25278 0.113361 0.369656 -0.046034
4.95849 6.09021 4.82323 -0.195651 -0.250450 0.136827
2.63274 3.49894 3.97730 -0.130299 0.177258 -0.022001
5.10200 3.74952 3.95639 0.037060 -0.243313 -0.330485
6.10902 3.32214 4.85636 0.429542 -0.088796 0.141438
-----------------------------------------------------------------------------------
total drift: 0.004394 0.021118 -0.010371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4020794605 eV
energy without entropy= -59.4136757702 energy(sigma->0) = -59.40594490
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.621 0.939 0.496 2.056
2 0.619 0.936 0.494 2.050
3 0.980 2.067 0.018 3.065
4 1.475 3.747 0.006 5.228
5 1.475 3.746 0.006 5.227
6 1.475 3.748 0.006 5.229
7 1.475 3.750 0.006 5.231
8 1.475 3.747 0.006 5.228
9 1.492 3.637 0.009 5.139
10 1.475 3.748 0.006 5.229
11 1.510 3.548 0.011 5.069
12 1.511 3.536 0.011 5.058
--------------------------------------------------
tot 15.58 37.15 1.08 53.81
total amount of memory used by VASP MPI-rank0 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 177.209
User time (sec): 176.313
System time (sec): 0.896
Elapsed time (sec): 177.859
Maximum memory used (kb): 911544.
Average memory used (kb): N/A
Minor page faults: 160148
Major page faults: 0
Voluntary context switches: 4291