./iterations/neb0_image08_iter75_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:13:21
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 0.315 0.763 0.531- 6 1.58 5 1.58 4 1.58 3 1.84
2 0.339 0.315 0.536- 12 1.58 10 1.59 8 1.59 7 1.60
3 0.425 0.615 0.523- 9 1.42 11 1.45 1 1.84
4 0.319 0.841 0.394- 1 1.58
5 0.375 0.849 0.649- 1 1.58
6 0.167 0.722 0.568- 1 1.58
7 0.256 0.438 0.597- 2 1.60
8 0.324 0.203 0.648- 2 1.59
9 0.551 0.673 0.488- 3 1.42
10 0.272 0.275 0.398- 2 1.59
11 0.387 0.547 0.401- 3 1.45
12 0.494 0.332 0.513- 2 1.58
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.315370160 0.762769850 0.530764320
0.338579060 0.315084510 0.536463600
0.425371180 0.615248200 0.523402910
0.318717440 0.841282970 0.393645150
0.375230810 0.849392450 0.648577990
0.167499430 0.721924890 0.567655400
0.256330990 0.437648930 0.597309370
0.323779420 0.202721380 0.647987710
0.550671350 0.672962560 0.488333230
0.271760030 0.274550560 0.398344870
0.386734460 0.547115240 0.401462530
0.494359400 0.332050260 0.513323710
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)
0.31537016 0.76276985 0.53076432
0.33857906 0.31508451 0.53646360
0.42537118 0.61524820 0.52340291
0.31871744 0.84128297 0.39364515
0.37523081 0.84939245 0.64857799
0.16749943 0.72192489 0.56765540
0.25633099 0.43764893 0.59730937
0.32377942 0.20272138 0.64798771
0.55067135 0.67296256 0.48833323
0.27176003 0.27455056 0.39834487
0.38673446 0.54711524 0.40146253
0.49435940 0.33205026 0.51332371
position of ions in cartesian coordinates (Angst):
3.15370160 7.62769850 5.30764320
3.38579060 3.15084510 5.36463600
4.25371180 6.15248200 5.23402910
3.18717440 8.41282970 3.93645150
3.75230810 8.49392450 6.48577990
1.67499430 7.21924890 5.67655400
2.56330990 4.37648930 5.97309370
3.23779420 2.02721380 6.47987710
5.50671350 6.72962560 4.88333230
2.71760030 2.74550560 3.98344870
3.86734460 5.47115240 4.01462530
4.94359400 3.32050260 5.13323710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2268
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7920456E+03 (-0.2602628E+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 = 1957.44813412
-Hartree energ DENC = -7451.49893797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.67828116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00336975
eigenvalues EBANDS = -462.39913792
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.04557780 eV
energy without entropy = 792.04220805 energy(sigma->0) = 792.04445455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6914048E+03 (-0.6734667E+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 = 1957.44813412
-Hartree energ DENC = -7451.49893797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.67828116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00448914
eigenvalues EBANDS = -1153.80502454
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.64081057 eV
energy without entropy = 100.63632143 energy(sigma->0) = 100.63931419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) :-0.1637525E+03 (-0.1633987E+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 = 1957.44813412
-Hartree energ DENC = -7451.49893797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.67828116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00975014
eigenvalues EBANDS = -1317.56282176
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.11172566 eV
energy without entropy = -63.12147579 energy(sigma->0) = -63.11497570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4852477E+01 (-0.4836745E+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 = 1957.44813412
-Hartree energ DENC = -7451.49893797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.67828116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -1322.41714636
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.96420230 eV
energy without entropy = -67.97580039 energy(sigma->0) = -67.96806833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) :-0.5763956E-01 (-0.5746254E-01)
number of electron 75.9999931 magnetization
augmentation part 12.0614460 magnetization
Broyden mixing:
rms(total) = 0.19678E+01 rms(broyden)= 0.19632E+01
rms(prec ) = 0.22576E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7451.49893797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.67828116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1322.47478423
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.02184186 eV
energy without entropy = -68.03343827 energy(sigma->0) = -68.02570733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) : 0.4626163E+01 (-0.1888825E+01)
number of electron 75.9999933 magnetization
augmentation part 11.2278228 magnetization
Broyden mixing:
rms(total) = 0.10818E+01 rms(broyden)= 0.10811E+01
rms(prec ) = 0.11325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7550.33734077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27132560
PAW double counting = 6555.42370355 -6570.15728743
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1222.78831391
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.39567866 eV
energy without entropy = -63.40727505 energy(sigma->0) = -63.39954413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) : 0.1487094E+00 (-0.9562327E-01)
number of electron 75.9999934 magnetization
augmentation part 11.2000202 magnetization
Broyden mixing:
rms(total) = 0.39731E+00 rms(broyden)= 0.39728E+00
rms(prec ) = 0.43073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
1.0607 1.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7561.77247316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10832144
PAW double counting = 8016.34663415 -8029.71013176
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1213.41155425
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.24696927 eV
energy without entropy = -63.25856568 energy(sigma->0) = -63.25083474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3216271E-02 (-0.8850305E-02)
number of electron 75.9999934 magnetization
augmentation part 11.2013712 magnetization
Broyden mixing:
rms(total) = 0.13793E+00 rms(broyden)= 0.13793E+00
rms(prec ) = 0.15404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
2.3813 1.0840 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7568.06454552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54554619
PAW double counting = 8787.48567353 -8800.06207392
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1208.34058759
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.24375300 eV
energy without entropy = -63.25534940 energy(sigma->0) = -63.24761847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1026818E-01 (-0.1910956E-02)
number of electron 75.9999934 magnetization
augmentation part 11.1970624 magnetization
Broyden mixing:
rms(total) = 0.32370E-01 rms(broyden)= 0.32358E-01
rms(prec ) = 0.38900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
2.4162 1.6174 1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7573.26611863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88451859
PAW double counting = 9195.27830945 -9207.45246762
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1203.89049727
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25402118 eV
energy without entropy = -63.26561758 energy(sigma->0) = -63.25788665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1758544E-02 (-0.4885071E-03)
number of electron 75.9999935 magnetization
augmentation part 11.1953213 magnetization
Broyden mixing:
rms(total) = 0.15979E-01 rms(broyden)= 0.15966E-01
rms(prec ) = 0.20546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
2.4719 1.8293 0.9577 0.9577 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7574.49824869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92932767
PAW double counting = 9159.24918121 -9171.40403106
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1202.72424317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25577973 eV
energy without entropy = -63.26737613 energy(sigma->0) = -63.25964519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9207274E-03 (-0.6000678E-04)
number of electron 75.9999934 magnetization
augmentation part 11.1959642 magnetization
Broyden mixing:
rms(total) = 0.75326E-02 rms(broyden)= 0.75300E-02
rms(prec ) = 0.11850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
2.5335 2.0669 1.1291 1.1291 0.8497 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7574.81875927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93536538
PAW double counting = 9142.69312739 -9154.83952847
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1202.41913978
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25670045 eV
energy without entropy = -63.26829686 energy(sigma->0) = -63.26056592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1259141E-02 (-0.3301020E-04)
number of electron 75.9999934 magnetization
augmentation part 11.1963931 magnetization
Broyden mixing:
rms(total) = 0.30578E-02 rms(broyden)= 0.30546E-02
rms(prec ) = 0.67759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
2.7407 2.3944 1.4900 1.0064 1.0064 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7575.22003467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94063239
PAW double counting = 9122.20826846 -9134.35517628
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1202.02388381
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25795960 eV
energy without entropy = -63.26955600 energy(sigma->0) = -63.26182506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 803
total energy-change (2. order) :-0.9554276E-03 (-0.1410098E-04)
number of electron 75.9999934 magnetization
augmentation part 11.1962211 magnetization
Broyden mixing:
rms(total) = 0.32962E-02 rms(broyden)= 0.32955E-02
rms(prec ) = 0.49532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
2.9171 2.4262 1.9246 1.1482 1.1482 1.0027 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7575.56924614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94615011
PAW double counting = 9113.91603404 -9126.06585586
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.67823147
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25891502 eV
energy without entropy = -63.27051142 energy(sigma->0) = -63.26278049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.7654353E-03 (-0.1721223E-04)
number of electron 75.9999934 magnetization
augmentation part 11.1954073 magnetization
Broyden mixing:
rms(total) = 0.16596E-02 rms(broyden)= 0.16583E-02
rms(prec ) = 0.27977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
3.3559 2.4611 2.2801 1.3461 1.0400 1.0400 0.8723 0.9612 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7575.85486657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95144537
PAW double counting = 9120.40447804 -9132.55578267
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.39718893
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25968046 eV
energy without entropy = -63.27127686 energy(sigma->0) = -63.26354593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 803
total energy-change (2. order) :-0.3065954E-03 (-0.3780383E-05)
number of electron 75.9999934 magnetization
augmentation part 11.1958918 magnetization
Broyden mixing:
rms(total) = 0.66057E-03 rms(broyden)= 0.65931E-03
rms(prec ) = 0.14476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
4.0158 2.6621 2.1843 1.3796 1.3656 1.0740 1.0740 0.9448 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7575.92065517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94844218
PAW double counting = 9122.71106668 -9134.85911855
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.33195650
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25998705 eV
energy without entropy = -63.27158345 energy(sigma->0) = -63.26385252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.1942331E-03 (-0.1487288E-05)
number of electron 75.9999934 magnetization
augmentation part 11.1958684 magnetization
Broyden mixing:
rms(total) = 0.43733E-03 rms(broyden)= 0.43680E-03
rms(prec ) = 0.89253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
4.9293 2.6673 2.3641 1.8432 1.2236 1.2236 1.0678 1.0678 0.9153 0.9476
0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7575.99857890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94857587
PAW double counting = 9123.01657457 -9135.16544334
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.25354379
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.26018129 eV
energy without entropy = -63.27177769 energy(sigma->0) = -63.26404675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1217696E-03 (-0.7508245E-06)
number of electron 75.9999934 magnetization
augmentation part 11.1958942 magnetization
Broyden mixing:
rms(total) = 0.30646E-03 rms(broyden)= 0.30636E-03
rms(prec ) = 0.55436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
6.0269 2.9821 2.4939 2.0804 1.5159 1.1004 1.1004 1.1215 1.1215 0.9260
0.9260 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7576.02713489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94857189
PAW double counting = 9123.54762503 -9135.69601150
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.22558789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.26030306 eV
energy without entropy = -63.27189946 energy(sigma->0) = -63.26416852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.8548346E-04 (-0.5856214E-06)
number of electron 75.9999934 magnetization
augmentation part 11.1958524 magnetization
Broyden mixing:
rms(total) = 0.17407E-03 rms(broyden)= 0.17397E-03
rms(prec ) = 0.29338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9054
6.6141 3.0661 2.6065 2.3577 1.6696 1.2604 1.2604 1.0841 0.9214 0.9418
0.9418 1.0232 1.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7576.05006153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94893373
PAW double counting = 9123.11121099 -9135.26004034
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.20266570
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.26038854 eV
energy without entropy = -63.27198494 energy(sigma->0) = -63.26425401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3370359E-04 (-0.2152911E-06)
number of electron 75.9999934 magnetization
augmentation part 11.1958694 magnetization
Broyden mixing:
rms(total) = 0.12175E-03 rms(broyden)= 0.12166E-03
rms(prec ) = 0.17163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
7.1335 3.5848 2.6622 2.3698 1.9052 1.4323 1.1340 1.1340 1.0887 1.0887
0.9334 0.9334 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7576.05025843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94874939
PAW double counting = 9122.64206195 -9134.79089139
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.20231807
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.26042224 eV
energy without entropy = -63.27201864 energy(sigma->0) = -63.26428771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 590
total energy-change (2. order) :-0.1364406E-04 (-0.9537725E-07)
number of electron 75.9999934 magnetization
augmentation part 11.1958707 magnetization
Broyden mixing:
rms(total) = 0.10032E-03 rms(broyden)= 0.10029E-03
rms(prec ) = 0.13057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9019
7.1216 3.7718 2.6664 2.3550 1.9328 1.2677 1.2677 0.9151 1.0447 0.9491
0.9491 1.0323 1.0323 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7576.05123935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94870410
PAW double counting = 9122.73697569 -9134.88573755
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.20137308
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.26043589 eV
energy without entropy = -63.27203229 energy(sigma->0) = -63.26430135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4975134E-05 (-0.3161547E-07)
number of electron 75.9999934 magnetization
augmentation part 11.1958707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1957.44813412
-Hartree energ DENC = -7576.05301561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94880364
PAW double counting = 9122.76413322 -9134.91293200
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.19966442
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.26044086 eV
energy without entropy = -63.27203726 energy(sigma->0) = -63.26430633
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.1282 2 -95.8317 3 -76.8957 4 -86.0977 5 -86.0588
6 -86.1421 7 -85.6476 8 -85.4697 9 -86.3919 10 -85.6509
11 -86.4393 12 -85.6215
E-fermi : -6.3259 XC(G=0): -2.1577 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7644 2.00000
2 -30.7393 2.00000
3 -30.4662 2.00000
4 -30.0911 2.00000
5 -30.0604 2.00000
6 -29.8956 2.00000
7 -29.6597 2.00000
8 -29.6023 2.00000
9 -29.4130 2.00000
10 -20.0709 2.00000
11 -14.5921 2.00000
12 -14.0084 2.00000
13 -13.9336 2.00000
14 -13.1313 2.00000
15 -12.6031 2.00000
16 -12.3467 2.00000
17 -12.2555 2.00000
18 -12.1467 2.00000
19 -12.0659 2.00000
20 -11.7116 2.00000
21 -11.0747 2.00000
22 -10.9765 2.00000
23 -10.9657 2.00000
24 -10.7313 2.00000
25 -10.4837 2.00000
26 -10.4680 2.00000
27 -10.4585 2.00000
28 -10.4235 2.00000
29 -10.4082 2.00000
30 -10.3034 2.00000
31 -9.9367 2.00000
32 -9.8161 2.00000
33 -9.7638 2.00000
34 -9.5581 2.00000
35 -9.4921 2.00000
36 -9.3980 2.00000
37 -9.2550 2.00000
38 -6.4928 1.99659
39 -1.8844 -0.00000
40 -1.4590 -0.00000
41 -0.7854 0.00000
42 0.2626 0.00000
43 1.1801 0.00000
44 1.3282 0.00000
45 1.4267 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7654 2.00000
2 -30.7406 2.00000
3 -30.4675 2.00000
4 -30.0924 2.00000
5 -30.0618 2.00000
6 -29.8970 2.00000
7 -29.6611 2.00000
8 -29.6035 2.00000
9 -29.4145 2.00000
10 -20.0713 2.00000
11 -14.5929 2.00000
12 -14.0092 2.00000
13 -13.9345 2.00000
14 -13.1321 2.00000
15 -12.6040 2.00000
16 -12.3477 2.00000
17 -12.2564 2.00000
18 -12.1475 2.00000
19 -12.0671 2.00000
20 -11.7125 2.00000
21 -11.0758 2.00000
22 -10.9777 2.00000
23 -10.9671 2.00000
24 -10.7324 2.00000
25 -10.4853 2.00000
26 -10.4693 2.00000
27 -10.4599 2.00000
28 -10.4250 2.00000
29 -10.4097 2.00000
30 -10.3047 2.00000
31 -9.9383 2.00000
32 -9.8178 2.00000
33 -9.7653 2.00000
34 -9.5596 2.00000
35 -9.4934 2.00000
36 -9.3994 2.00000
37 -9.2568 2.00000
38 -6.4943 2.00001
39 -1.8872 -0.00000
40 -1.4753 -0.00000
41 -0.7283 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
19.896 27.769 0.002 0.001 -0.004 0.004 0.001 -0.007
27.769 38.760 0.003 0.001 -0.005 0.005 0.001 -0.010
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-0.007 -0.010 0.004 0.001 8.186 0.008 0.002 15.285
total augmentation occupancy for first ion, spin component: 1
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0.378 -0.241 -0.346 -0.044 -1.994 0.146 0.017 0.706
------------------------ 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 -347.36435 3320.92735 -1016.11963 182.34358 18.10140 -189.56953
Hartree 1553.87574 5050.60729 971.56935 87.65278 -15.97744 -157.85586
E(xc) -408.60115 -408.79316 -408.74423 0.36253 0.10759 -0.03332
Local -2283.81429 -9479.79280 -1038.62943 -246.04148 14.01567 345.86330
n-local -303.04445 -309.98466 -304.38132 1.94560 3.48185 -1.03693
augment 149.79779 153.92927 150.02927 -2.90094 -1.93443 0.28671
Kinetic 1608.04875 1643.42284 1614.90006 -21.58177 -18.42773 2.53660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0233329 -9.6052381 -11.2973007 1.7802976 -0.6330870 0.1909706
in kB -17.6613341 -15.3892947 -18.1002791 2.8523524 -1.0143176 0.3059687
external PRESSURE = -17.0503026 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
-----------------------------------------------------------------------------------------------
0.325E+02 -.390E+02 -.163E+02 -.319E+02 0.393E+02 0.163E+02 -.398E+00 -.216E+00 0.100E-01 0.355E-04 -.230E-05 -.294E-04
0.130E+02 0.688E+02 -.180E+02 -.132E+02 -.705E+02 0.188E+02 0.164E-02 0.162E+01 -.470E+00 0.164E-04 0.465E-04 -.937E-04
-.460E+02 0.437E+01 -.193E+03 0.409E+02 -.219E+02 0.227E+03 0.507E+01 0.178E+02 -.336E+02 -.658E-04 -.674E-04 0.897E-04
0.551E+02 -.222E+03 0.344E+03 -.540E+02 0.247E+03 -.388E+03 -.118E+01 -.251E+02 0.441E+02 0.812E-04 0.128E-03 0.484E-05
-.103E+03 -.199E+03 -.326E+03 0.122E+03 0.227E+03 0.364E+03 -.191E+02 -.281E+02 -.380E+02 0.403E-04 -.448E-04 -.458E-04
0.413E+03 -.253E+02 -.108E+03 -.461E+03 0.122E+02 0.121E+03 0.481E+02 0.130E+02 -.123E+02 0.364E-04 -.700E-04 -.758E-05
0.285E+03 -.399E+02 -.250E+03 -.311E+03 0.757E+02 0.269E+03 0.258E+02 -.361E+02 -.192E+02 0.150E-04 0.193E-03 -.224E-03
0.497E+02 0.221E+03 -.296E+03 -.540E+02 -.255E+03 0.331E+03 0.430E+01 0.341E+02 -.354E+02 0.783E-04 -.933E-04 -.978E-04
-.516E+03 -.146E+03 0.538E+02 0.557E+03 0.161E+03 -.638E+02 -.414E+02 -.143E+02 0.999E+01 0.778E-03 0.219E-03 -.106E-03
0.201E+03 0.168E+03 0.341E+03 -.222E+03 -.180E+03 -.385E+03 0.209E+02 0.123E+02 0.438E+02 0.962E-04 0.215E-04 -.701E-04
0.272E+02 0.919E+02 0.451E+03 -.353E+02 -.111E+03 -.486E+03 0.809E+01 0.198E+02 0.352E+02 -.181E-03 -.258E-03 -.316E-03
-.412E+03 0.128E+03 0.162E+02 0.461E+03 -.123E+03 -.237E+02 -.496E+02 -.485E+01 0.762E+01 -.344E-05 0.108E-03 -.127E-03
-----------------------------------------------------------------------------------------------
-.679E+00 0.101E+02 -.172E+01 0.114E-12 0.000E+00 -.782E-13 0.668E+00 -.101E+02 0.173E+01 0.928E-03 0.179E-03 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.15370 7.62770 5.30764 0.215660 0.022497 -0.007793
3.38579 3.15085 5.36464 -0.251667 -0.163452 0.302654
4.25371 6.15248 5.23403 -0.006205 0.275421 -0.022611
3.18717 8.41283 3.93645 -0.028565 0.032561 -0.004478
3.75231 8.49392 6.48578 0.050952 0.013813 -0.023377
1.67499 7.21925 5.67655 0.061616 -0.163723 -0.103066
2.56331 4.37649 5.97309 0.155420 -0.303109 -0.049222
3.23779 2.02721 6.47988 -0.068663 -0.178272 -0.275128
5.50671 6.72963 4.88333 0.049889 0.117835 -0.015029
2.71760 2.74551 3.98345 0.037476 -0.093496 0.222924
3.86734 5.47115 4.01463 -0.086156 0.323616 -0.169447
4.94359 3.32050 5.13324 -0.129756 0.116309 0.144574
-----------------------------------------------------------------------------------
total drift: -0.010047 -0.000643 0.011599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.2604408622 eV
energy without entropy= -63.2720372636 energy(sigma->0) = -63.26430633
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.637 0.939 0.486 2.061
2 0.610 0.942 0.543 2.095
3 1.065 1.828 0.038 2.931
4 1.476 3.745 0.006 5.228
5 1.476 3.746 0.006 5.229
6 1.476 3.745 0.006 5.228
7 1.475 3.751 0.006 5.232
8 1.474 3.750 0.006 5.230
9 1.494 3.644 0.011 5.149
10 1.475 3.748 0.006 5.229
11 1.494 3.646 0.010 5.150
12 1.475 3.749 0.006 5.231
--------------------------------------------------
tot 15.63 37.24 1.13 53.99
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 177.473
User time (sec): 176.661
System time (sec): 0.812
Elapsed time (sec): 177.623
Maximum memory used (kb): 917228.
Average memory used (kb): N/A
Minor page faults: 141979
Major page faults: 0
Voluntary context switches: 2365