./iterations/neb0_image08_iter38_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 01:02:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.315 0.760 0.526- 5 1.58 4 1.58 6 1.58 3 1.84
2 0.337 0.324 0.536- 8 1.56 10 1.57 7 1.59 12 1.59
3 0.423 0.612 0.522- 9 1.42 11 1.44 1 1.84
4 0.316 0.846 0.393- 1 1.58
5 0.389 0.835 0.643- 1 1.58
6 0.166 0.726 0.567- 1 1.58
7 0.252 0.443 0.599- 2 1.59
8 0.318 0.205 0.636- 2 1.56
9 0.547 0.669 0.484- 3 1.42
10 0.272 0.293 0.397- 2 1.57
11 0.394 0.527 0.409- 3 1.44
12 0.496 0.334 0.534- 2 1.59
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)
0.314741450 0.760290200 0.526214770
0.337318260 0.323920430 0.536296000
0.422548190 0.611523830 0.522047110
0.315941930 0.845812620 0.393115640
0.388723320 0.835083110 0.643448560
0.165649490 0.725604650 0.567310500
0.252385640 0.442579000 0.598688190
0.318292950 0.205267370 0.636097190
0.546929980 0.668997070 0.484274720
0.271720100 0.293342420 0.396519320
0.394303340 0.526644330 0.409014180
0.495849070 0.333686760 0.534244550
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)
0.31474145 0.76029020 0.52621477
0.33731826 0.32392043 0.53629600
0.42254819 0.61152383 0.52204711
0.31594193 0.84581262 0.39311564
0.38872332 0.83508311 0.64344856
0.16564949 0.72560465 0.56731050
0.25238564 0.44257900 0.59868819
0.31829295 0.20526737 0.63609719
0.54692998 0.66899707 0.48427472
0.27172010 0.29334242 0.39651932
0.39430334 0.52664433 0.40901418
0.49584907 0.33368676 0.53424455
position of ions in cartesian coordinates (Angst):
3.14741450 7.60290200 5.26214770
3.37318260 3.23920430 5.36296000
4.22548190 6.11523830 5.22047110
3.15941930 8.45812620 3.93115640
3.88723320 8.35083110 6.43448560
1.65649490 7.25604650 5.67310500
2.52385640 4.42579000 5.98688190
3.18292950 2.05267370 6.36097190
5.46929980 6.68997070 4.84274720
2.71720100 2.93342420 3.96519320
3.94303340 5.26644330 4.09014180
4.95849070 3.33686760 5.34244550
--------------------------------------------------------------------------------------------------------
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 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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 2267
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8013231E+03 (-0.2598089E+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 = 2061.06333187
-Hartree energ DENC = -7551.15866196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.97300908
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01265813
eigenvalues EBANDS = -457.38107776
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.32312800 eV
energy without entropy = 801.31046987 energy(sigma->0) = 801.31890863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6995669E+03 (-0.6821895E+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 = 2061.06333187
-Hartree energ DENC = -7551.15866196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.97300908
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00808116
eigenvalues EBANDS = -1156.94339112
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.75623767 eV
energy without entropy = 101.74815651 energy(sigma->0) = 101.75354395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.1648101E+03 (-0.1644588E+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 = 2061.06333187
-Hartree energ DENC = -7551.15866196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.97300908
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00433741
eigenvalues EBANDS = -1321.74970366
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.05381861 eV
energy without entropy = -63.05815602 energy(sigma->0) = -63.05526441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4737829E+01 (-0.4724977E+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 = 2061.06333187
-Hartree energ DENC = -7551.15866196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.97300908
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01163713
eigenvalues EBANDS = -1326.49483229
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.79164753 eV
energy without entropy = -67.80328466 energy(sigma->0) = -67.79552657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 926
total energy-change (2. order) :-0.6107533E-01 (-0.6085761E-01)
number of electron 75.9999549 magnetization
augmentation part 12.0760029 magnetization
Broyden mixing:
rms(total) = 0.19971E+01 rms(broyden)= 0.19927E+01
rms(prec ) = 0.22852E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7551.15866196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.97300908
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1326.55586688
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.85272286 eV
energy without entropy = -67.86431925 energy(sigma->0) = -67.85658832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.4690002E+01 (-0.1888183E+01)
number of electron 75.9999579 magnetization
augmentation part 11.2487953 magnetization
Broyden mixing:
rms(total) = 0.10929E+01 rms(broyden)= 0.10922E+01
rms(prec ) = 0.11440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
1.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7650.15874101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57958734
PAW double counting = 6592.12119586 -6606.89540138
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1226.61679321
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.16272040 eV
energy without entropy = -63.17431675 energy(sigma->0) = -63.16658585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1532506E+00 (-0.1028363E+00)
number of electron 75.9999580 magnetization
augmentation part 11.2134464 magnetization
Broyden mixing:
rms(total) = 0.39937E+00 rms(broyden)= 0.39934E+00
rms(prec ) = 0.43276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
1.0727 1.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7662.67734842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47857365
PAW double counting = 8121.71988739 -8135.15389903
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1216.18411544
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.00946985 eV
energy without entropy = -63.02106620 energy(sigma->0) = -63.01333530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.6192357E-02 (-0.9800174E-02)
number of electron 75.9999580 magnetization
augmentation part 11.2197239 magnetization
Broyden mixing:
rms(total) = 0.13794E+00 rms(broyden)= 0.13793E+00
rms(prec ) = 0.15485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
2.3788 1.0884 1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7668.71308111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89556961
PAW double counting = 8919.98165818 -8932.62516317
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1211.34969300
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.00327749 eV
energy without entropy = -63.01487384 energy(sigma->0) = -63.00714294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7841064E-02 (-0.2176754E-02)
number of electron 75.9999580 magnetization
augmentation part 11.2132960 magnetization
Broyden mixing:
rms(total) = 0.34145E-01 rms(broyden)= 0.34131E-01
rms(prec ) = 0.42121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
2.4092 1.5217 0.9959 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7674.15578394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24901127
PAW double counting = 9345.55950999 -9357.82772340
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1206.64356448
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01111856 eV
energy without entropy = -63.02271491 energy(sigma->0) = -63.01498401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1044992E-02 (-0.5793088E-03)
number of electron 75.9999580 magnetization
augmentation part 11.2122402 magnetization
Broyden mixing:
rms(total) = 0.17674E-01 rms(broyden)= 0.17660E-01
rms(prec ) = 0.23684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
2.4683 1.7878 0.9553 0.9553 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7675.23803039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28666384
PAW double counting = 9312.12636415 -9324.37365384
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1205.62093931
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01216355 eV
energy without entropy = -63.02375990 energy(sigma->0) = -63.01602900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.8152085E-03 (-0.7747901E-04)
number of electron 75.9999580 magnetization
augmentation part 11.2129500 magnetization
Broyden mixing:
rms(total) = 0.78855E-02 rms(broyden)= 0.78825E-02
rms(prec ) = 0.13907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
2.5332 2.0756 1.0886 1.0886 0.9293 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7675.65143470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29618033
PAW double counting = 9294.31574334 -9306.55316743
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1205.22773230
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01297876 eV
energy without entropy = -63.02457511 energy(sigma->0) = -63.01684421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1114830E-02 (-0.3451200E-04)
number of electron 75.9999580 magnetization
augmentation part 11.2132112 magnetization
Broyden mixing:
rms(total) = 0.31621E-02 rms(broyden)= 0.31590E-02
rms(prec ) = 0.83401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
2.6759 2.3829 1.4522 1.0038 1.0038 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.09980381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30317765
PAW double counting = 9273.70903459 -9285.94792349
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1204.78601053
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01409359 eV
energy without entropy = -63.02568994 energy(sigma->0) = -63.01795904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) :-0.1024022E-02 (-0.2155004E-04)
number of electron 75.9999580 magnetization
augmentation part 11.2130685 magnetization
Broyden mixing:
rms(total) = 0.34767E-02 rms(broyden)= 0.34756E-02
rms(prec ) = 0.59063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
2.9553 2.4210 1.9358 1.1170 1.1170 1.0209 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.46477583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30802478
PAW double counting = 9265.67857609 -9277.92051689
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1204.42385776
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01511761 eV
energy without entropy = -63.02671396 energy(sigma->0) = -63.01898306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) :-0.1006270E-02 (-0.2318860E-04)
number of electron 75.9999580 magnetization
augmentation part 11.2123877 magnetization
Broyden mixing:
rms(total) = 0.16358E-02 rms(broyden)= 0.16341E-02
rms(prec ) = 0.30820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
3.5800 2.5090 2.3315 1.4404 0.9211 1.0391 1.0391 0.9919 0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.77033329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31221571
PAW double counting = 9271.95325573 -9284.19620502
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1204.12248900
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01612388 eV
energy without entropy = -63.02772023 energy(sigma->0) = -63.01998933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.4748840E-03 (-0.5805115E-05)
number of electron 75.9999580 magnetization
augmentation part 11.2128329 magnetization
Broyden mixing:
rms(total) = 0.80771E-03 rms(broyden)= 0.80635E-03
rms(prec ) = 0.16670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
4.3864 2.6040 2.2188 1.3614 1.3614 1.0427 1.0427 0.9693 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.84740150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30912324
PAW double counting = 9274.80834706 -9287.04823044
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1204.04586912
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01659876 eV
energy without entropy = -63.02819511 energy(sigma->0) = -63.02046421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2392827E-03 (-0.1639001E-05)
number of electron 75.9999580 magnetization
augmentation part 11.2127505 magnetization
Broyden mixing:
rms(total) = 0.51708E-03 rms(broyden)= 0.51660E-03
rms(prec ) = 0.10583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7662
5.1784 2.6437 2.1554 1.9176 1.2079 1.2079 1.1468 1.1468 0.9272 0.9485
0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.91411524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30960279
PAW double counting = 9274.97695417 -9287.21790484
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1203.97880692
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01683804 eV
energy without entropy = -63.02843439 energy(sigma->0) = -63.02070349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.1540084E-03 (-0.8186578E-06)
number of electron 75.9999580 magnetization
augmentation part 11.2127794 magnetization
Broyden mixing:
rms(total) = 0.28524E-03 rms(broyden)= 0.28513E-03
rms(prec ) = 0.61765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9139
6.4258 2.9922 2.5061 2.1570 1.6055 1.1136 1.1136 0.9455 0.9455 0.9020
1.1299 1.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.92598429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30912724
PAW double counting = 9275.42773471 -9287.66850953
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1203.96679220
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01699205 eV
energy without entropy = -63.02858840 energy(sigma->0) = -63.02085750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1183805E-03 (-0.9403185E-06)
number of electron 75.9999580 magnetization
augmentation part 11.2127532 magnetization
Broyden mixing:
rms(total) = 0.21501E-03 rms(broyden)= 0.21485E-03
rms(prec ) = 0.32459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
6.8817 3.2694 2.5123 2.3030 1.7380 1.3093 1.3093 0.9630 0.9630 1.0026
1.0026 0.9468 1.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.93947420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30921822
PAW double counting = 9275.56937798 -9287.81032514
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1203.95333930
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01711043 eV
energy without entropy = -63.02870678 energy(sigma->0) = -63.02097588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3030390E-04 (-0.2041069E-06)
number of electron 75.9999580 magnetization
augmentation part 11.2127540 magnetization
Broyden mixing:
rms(total) = 0.98492E-04 rms(broyden)= 0.98382E-04
rms(prec ) = 0.16350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9955
7.4567 3.7195 2.6136 2.2845 2.0648 1.5588 1.1775 1.1775 0.9467 0.9467
0.9388 0.9947 1.0288 1.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.93985099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30917809
PAW double counting = 9275.19170205 -9287.43269953
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1203.95290236
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01714074 eV
energy without entropy = -63.02873709 energy(sigma->0) = -63.02100619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1783747E-04 (-0.1182941E-06)
number of electron 75.9999580 magnetization
augmentation part 11.2127530 magnetization
Broyden mixing:
rms(total) = 0.84260E-04 rms(broyden)= 0.84210E-04
rms(prec ) = 0.11398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9587
7.5556 3.9117 2.6129 2.2478 2.1593 1.4824 1.1350 1.1350 1.0464 1.0464
0.9603 0.9603 0.9138 1.1446 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.93976484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30916121
PAW double counting = 9275.12218975 -9287.36309857
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1203.95307813
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01715857 eV
energy without entropy = -63.02875493 energy(sigma->0) = -63.02102403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 499
total energy-change (2. order) :-0.5609800E-05 (-0.3683261E-07)
number of electron 75.9999580 magnetization
augmentation part 11.2127530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2061.06333187
-Hartree energ DENC = -7676.94025055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30919825
PAW double counting = 9275.12705523 -9287.36799473
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1203.95260440
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01716418 eV
energy without entropy = -63.02876054 energy(sigma->0) = -63.02102963
--------------------------------------------------------------------------------------------------------
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 -96.2185 2 -95.6400 3 -77.0148 4 -86.2025 5 -86.0797
6 -86.1921 7 -85.5787 8 -85.3677 9 -86.4661 10 -85.6294
11 -86.7281 12 -85.4104
E-fermi : -6.3869 XC(G=0): -2.1451 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.0061 2.00000
2 -30.7924 2.00000
3 -30.4954 2.00000
4 -30.1499 2.00000
5 -30.1433 2.00000
6 -30.0276 2.00000
7 -29.6201 2.00000
8 -29.5712 2.00000
9 -29.3012 2.00000
10 -20.2042 2.00000
11 -14.7740 2.00000
12 -14.1296 2.00000
13 -13.9263 2.00000
14 -13.2947 2.00000
15 -12.7447 2.00000
16 -12.4007 2.00000
17 -12.3720 2.00000
18 -12.0959 2.00000
19 -12.0471 2.00000
20 -11.5965 2.00000
21 -11.1744 2.00000
22 -11.0339 2.00000
23 -11.0079 2.00000
24 -10.7845 2.00000
25 -10.5322 2.00000
26 -10.4917 2.00000
27 -10.4538 2.00000
28 -10.4348 2.00000
29 -10.3598 2.00000
30 -10.2987 2.00000
31 -10.0113 2.00000
32 -9.9075 2.00000
33 -9.8566 2.00000
34 -9.4903 2.00000
35 -9.4428 2.00000
36 -9.3229 2.00000
37 -9.0903 2.00000
38 -6.5539 1.99685
39 -1.9100 -0.00000
40 -1.5236 -0.00000
41 -0.8348 0.00000
42 0.2974 0.00000
43 1.1400 0.00000
44 1.2500 0.00000
45 1.4381 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.0072 2.00000
2 -30.7938 2.00000
3 -30.4966 2.00000
4 -30.1514 2.00000
5 -30.1446 2.00000
6 -30.0287 2.00000
7 -29.6211 2.00000
8 -29.5727 2.00000
9 -29.3028 2.00000
10 -20.2045 2.00000
11 -14.7748 2.00000
12 -14.1303 2.00000
13 -13.9270 2.00000
14 -13.2955 2.00000
15 -12.7457 2.00000
16 -12.4016 2.00000
17 -12.3729 2.00000
18 -12.0969 2.00000
19 -12.0483 2.00000
20 -11.5975 2.00000
21 -11.1756 2.00000
22 -11.0354 2.00000
23 -11.0094 2.00000
24 -10.7857 2.00000
25 -10.5337 2.00000
26 -10.4931 2.00000
27 -10.4552 2.00000
28 -10.4360 2.00000
29 -10.3609 2.00000
30 -10.3000 2.00000
31 -10.0131 2.00000
32 -9.9092 2.00000
33 -9.8580 2.00000
34 -9.4917 2.00000
35 -9.4444 2.00000
36 -9.3245 2.00000
37 -9.0919 2.00000
38 -6.5556 2.00064
39 -1.9129 -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
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27.782 38.778 0.003 -0.000 -0.006 0.006 -0.001 -0.011
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-0.000 -0.000 -0.001 4.389 0.001 -0.001 8.190 0.001
-0.004 -0.006 0.002 0.001 4.388 0.004 0.001 8.188
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-0.000 -0.001 -0.001 8.190 0.001 -0.002 15.293 0.003
-0.008 -0.011 0.004 0.001 8.188 0.007 0.003 15.289
total augmentation occupancy for first ion, spin component: 1
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0.231 -0.153 -0.305 -0.135 -2.063 0.129 0.054 0.733
------------------------ 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 -232.12037 3386.68108 -1093.50214 207.60512 -35.97030 -164.60631
Hartree 1658.96585 5087.19195 930.78018 114.82322 -45.28598 -144.06282
E(xc) -408.94338 -409.02193 -409.19022 0.37536 0.07610 -0.10008
Local -2504.17603 -9575.38028 -926.40507 -300.14174 97.40320 306.40688
n-local -302.99679 -308.93315 -305.74396 1.42755 3.23443 -0.30232
augment 149.79637 153.29155 150.93529 -2.63832 -1.97209 0.29796
Kinetic 1608.48470 1638.71124 1624.11304 -19.23145 -18.13867 1.95790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9110194 -7.3809021 -8.9342428 2.2197450 -0.6533176 -0.4087888
in kB -17.4813880 -11.8255140 -14.3142412 3.5564251 -1.0467307 -0.6549522
external PRESSURE = -14.5403811 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
-----------------------------------------------------------------------------------------------
0.458E+02 -.410E+02 0.148E+01 -.446E+02 0.414E+02 -.105E+01 -.116E+01 -.498E+00 -.439E+00 0.282E-04 0.460E-04 0.318E-04
0.113E+02 0.730E+02 -.129E+02 -.124E+02 -.761E+02 0.150E+02 0.138E+01 0.340E+01 -.191E+01 0.344E-04 0.312E-04 0.337E-05
-.297E+02 -.226E+02 -.176E+03 0.237E+02 0.948E+01 0.211E+03 0.620E+01 0.133E+02 -.351E+02 -.434E-04 -.315E-04 0.235E-03
0.578E+02 -.222E+03 0.339E+03 -.574E+02 0.249E+03 -.381E+03 -.474E+00 -.277E+02 0.426E+02 0.109E-03 0.697E-04 -.136E-04
-.125E+03 -.210E+03 -.332E+03 0.149E+03 0.235E+03 0.370E+03 -.244E+02 -.242E+02 -.381E+02 0.610E-04 0.604E-04 0.136E-03
0.409E+03 -.422E+02 -.108E+03 -.456E+03 0.311E+02 0.122E+03 0.480E+02 0.110E+02 -.136E+02 0.994E-04 -.105E-03 0.572E-04
0.307E+03 -.409E+02 -.268E+03 -.334E+03 0.758E+02 0.287E+03 0.271E+02 -.349E+02 -.196E+02 0.588E-04 0.145E-03 -.576E-04
0.737E+02 0.259E+03 -.283E+03 -.792E+02 -.298E+03 0.317E+03 0.503E+01 0.376E+02 -.329E+02 0.169E-03 -.944E-04 0.107E-03
-.517E+03 -.156E+03 0.785E+02 0.559E+03 0.171E+03 -.890E+02 -.417E+02 -.146E+02 0.106E+02 0.672E-03 0.217E-03 -.722E-04
0.207E+03 0.180E+03 0.363E+03 -.228E+03 -.190E+03 -.408E+03 0.217E+02 0.925E+01 0.447E+02 0.699E-04 0.427E-04 -.785E-04
-.109E+02 0.845E+02 0.447E+03 0.587E+01 -.107E+03 -.481E+03 0.470E+01 0.227E+02 0.342E+02 -.107E-03 -.305E-03 -.342E-03
-.426E+03 0.145E+03 -.392E+02 0.475E+03 -.142E+03 0.391E+02 -.496E+02 -.200E+01 -.121E+00 0.825E-05 0.855E-04 0.420E-06
-----------------------------------------------------------------------------------------------
0.312E+01 0.661E+01 0.969E+01 0.000E+00 -.853E-13 0.199E-12 -.310E+01 -.661E+01 -.968E+01 0.116E-02 0.162E-03 0.691E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.14741 7.60290 5.26215 0.019188 -0.138810 -0.004308
3.37318 3.23920 5.36296 0.282434 0.243948 0.138910
4.22548 6.11524 5.22047 0.224482 0.257857 -0.074286
3.15942 8.45813 3.93116 -0.006457 -0.099560 0.026805
3.88723 8.35083 6.43449 -0.094808 0.281122 0.168374
1.65649 7.25605 5.67310 0.335988 -0.071043 -0.168524
2.52386 4.42579 5.98688 -0.088962 0.022979 0.349099
3.18293 2.05267 6.36097 -0.503947 -1.047718 0.530712
5.46930 6.68997 4.84275 0.138190 0.137531 -0.012734
2.71720 2.93342 3.96519 0.066146 -0.354325 -0.369390
3.94303 5.26644 4.09014 -0.286297 0.560038 -0.413724
4.95849 3.33687 5.34245 -0.085957 0.207982 -0.170933
-----------------------------------------------------------------------------------
total drift: 0.014739 0.003882 0.011276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.0171641847 eV
energy without entropy= -63.0287605351 energy(sigma->0) = -63.02102963
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.635 0.936 0.484 2.055
2 0.614 0.965 0.570 2.149
3 1.062 1.837 0.039 2.937
4 1.476 3.743 0.006 5.226
5 1.476 3.749 0.006 5.231
6 1.477 3.741 0.006 5.224
7 1.474 3.759 0.006 5.239
8 1.473 3.767 0.006 5.246
9 1.494 3.645 0.011 5.151
10 1.474 3.756 0.006 5.236
11 1.494 3.652 0.010 5.156
12 1.475 3.751 0.006 5.232
--------------------------------------------------
tot 15.62 37.30 1.16 54.08
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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): 182.032
User time (sec): 181.192
System time (sec): 0.840
Elapsed time (sec): 182.559
Maximum memory used (kb): 908948.
Average memory used (kb): N/A
Minor page faults: 145342
Major page faults: 0
Voluntary context switches: 4685