./iterations/neb0_image09_iter8_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:17:55
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 0.323 0.777 0.527- 4 1.58 6 1.58 5 1.59 3 1.85
2 0.333 0.305 0.545- 12 1.55 10 1.60 8 1.61 7 1.64
3 0.432 0.627 0.511- 9 1.41 11 1.42 1 1.85
4 0.320 0.862 0.395- 1 1.58
5 0.385 0.862 0.647- 1 1.59
6 0.180 0.725 0.566- 1 1.58
7 0.237 0.415 0.620- 2 1.64
8 0.293 0.170 0.624- 2 1.61
9 0.552 0.686 0.466- 3 1.41
10 0.278 0.291 0.396- 2 1.60
11 0.403 0.539 0.403- 3 1.42
12 0.489 0.313 0.547- 2 1.55
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)
0.323440890 0.776816850 0.527317650
0.333311590 0.305444150 0.545423420
0.431520070 0.626975700 0.510908800
0.320164820 0.862346370 0.394990110
0.384721060 0.861678460 0.646563700
0.179582420 0.724941520 0.566236920
0.237412980 0.415310590 0.619894460
0.293405570 0.170110120 0.623647370
0.551594500 0.686281510 0.466161150
0.277675320 0.291362820 0.396200320
0.403035560 0.538842980 0.402652250
0.488538960 0.312640720 0.547274590
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)
0.32344089 0.77681685 0.52731765
0.33331159 0.30544415 0.54542342
0.43152007 0.62697570 0.51090880
0.32016482 0.86234637 0.39499011
0.38472106 0.86167846 0.64656370
0.17958242 0.72494152 0.56623692
0.23741298 0.41531059 0.61989446
0.29340557 0.17011012 0.62364737
0.55159450 0.68628151 0.46616115
0.27767532 0.29136282 0.39620032
0.40303556 0.53884298 0.40265225
0.48853896 0.31264072 0.54727459
position of ions in cartesian coordinates (Angst):
3.23440890 7.76816850 5.27317650
3.33311590 3.05444150 5.45423420
4.31520070 6.26975700 5.10908800
3.20164820 8.62346370 3.94990110
3.84721060 8.61678460 6.46563700
1.79582420 7.24941520 5.66236920
2.37412980 4.15310590 6.19894460
2.93405570 1.70110120 6.23647370
5.51594500 6.86281510 4.66161150
2.77675320 2.91362820 3.96200320
4.03035560 5.38842980 4.02652250
4.88538960 3.12640720 5.47274590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2290
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7959833E+03 (-0.2594702E+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 = 1802.66785253
-Hartree energ DENC = -7299.11284646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49723017
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01203282
eigenvalues EBANDS = -455.87080738
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.98326470 eV
energy without entropy = 795.99529752 energy(sigma->0) = 795.98727564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6953158E+03 (-0.6792696E+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 = 1802.66785253
-Hartree energ DENC = -7299.11284646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49723017
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00695716
eigenvalues EBANDS = -1151.20554782
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.66751424 eV
energy without entropy = 100.66055708 energy(sigma->0) = 100.66519519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1639222E+03 (-0.1635155E+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 = 1802.66785253
-Hartree energ DENC = -7299.11284646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49723017
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01239107
eigenvalues EBANDS = -1315.13313457
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25463861 eV
energy without entropy = -63.26702968 energy(sigma->0) = -63.25876896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4668971E+01 (-0.4651489E+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 = 1802.66785253
-Hartree energ DENC = -7299.11284646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49723017
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -1319.80131189
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.92360927 eV
energy without entropy = -67.93520699 energy(sigma->0) = -67.92747517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.5306452E-01 (-0.5294217E-01)
number of electron 75.9999801 magnetization
augmentation part 12.0707698 magnetization
Broyden mixing:
rms(total) = 0.19485E+01 rms(broyden)= 0.19442E+01
rms(prec ) = 0.22443E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7299.11284646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49723017
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159650
eigenvalues EBANDS = -1319.85437518
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.97667378 eV
energy without entropy = -67.98827028 energy(sigma->0) = -67.98053928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) : 0.4673907E+01 (-0.1885570E+01)
number of electron 75.9999812 magnetization
augmentation part 11.2302614 magnetization
Broyden mixing:
rms(total) = 0.10716E+01 rms(broyden)= 0.10709E+01
rms(prec ) = 0.11234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
1.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7398.03658324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10648997
PAW double counting = 6525.82949255 -6540.54890858
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1220.06521025
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30276674 eV
energy without entropy = -63.31436325 energy(sigma->0) = -63.30663224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 931
total energy-change (2. order) : 0.1638664E+00 (-0.9004462E-01)
number of electron 75.9999811 magnetization
augmentation part 11.2040058 magnetization
Broyden mixing:
rms(total) = 0.39658E+00 rms(broyden)= 0.39655E+00
rms(prec ) = 0.43088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
1.0548 1.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7408.41005481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89871542
PAW double counting = 7929.75243709 -7943.09530520
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1211.69664556
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.13890030 eV
energy without entropy = -63.15049675 energy(sigma->0) = -63.14276579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3784894E-02 (-0.9132601E-02)
number of electron 75.9999811 magnetization
augmentation part 11.2049371 magnetization
Broyden mixing:
rms(total) = 0.13580E+00 rms(broyden)= 0.13579E+00
rms(prec ) = 0.15263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
2.3774 1.0637 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7414.31180572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33012419
PAW double counting = 8677.04686627 -8689.58536847
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1207.02688444
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.13511541 eV
energy without entropy = -63.14671185 energy(sigma->0) = -63.13898089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1043836E-01 (-0.2034830E-02)
number of electron 75.9999811 magnetization
augmentation part 11.1988802 magnetization
Broyden mixing:
rms(total) = 0.32754E-01 rms(broyden)= 0.32744E-01
rms(prec ) = 0.39705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
2.4236 1.4504 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7419.25314807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66687259
PAW double counting = 9059.04420185 -9071.17816038
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.83727252
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.14555377 eV
energy without entropy = -63.15715022 energy(sigma->0) = -63.14941925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1120624E-02 (-0.3952269E-03)
number of electron 75.9999811 magnetization
augmentation part 11.1986336 magnetization
Broyden mixing:
rms(total) = 0.18701E-01 rms(broyden)= 0.18691E-01
rms(prec ) = 0.23481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.4611 1.8237 0.9353 0.9353 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7420.04985178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69442008
PAW double counting = 9030.66961642 -9042.77997491
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.09283697
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.14667439 eV
energy without entropy = -63.15827084 energy(sigma->0) = -63.15053988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1086163E-02 (-0.5739873E-04)
number of electron 75.9999811 magnetization
augmentation part 11.1992080 magnetization
Broyden mixing:
rms(total) = 0.72710E-02 rms(broyden)= 0.72694E-02
rms(prec ) = 0.12210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
2.5430 2.0730 1.0873 1.0873 0.8752 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7420.48682711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70435879
PAW double counting = 9002.06730793 -9014.17066583
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.67388710
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.14776056 eV
energy without entropy = -63.15935700 energy(sigma->0) = -63.15162604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.1167640E-02 (-0.2596521E-04)
number of electron 75.9999811 magnetization
augmentation part 11.1990890 magnetization
Broyden mixing:
rms(total) = 0.27148E-02 rms(broyden)= 0.27123E-02
rms(prec ) = 0.70468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
2.7376 2.3697 1.5343 0.9938 0.9938 0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7420.88239048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71206270
PAW double counting = 8983.23208780 -8995.33862157
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.28401941
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.14892820 eV
energy without entropy = -63.16052464 energy(sigma->0) = -63.15279368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.1046771E-02 (-0.1624323E-04)
number of electron 75.9999811 magnetization
augmentation part 11.1990741 magnetization
Broyden mixing:
rms(total) = 0.32071E-02 rms(broyden)= 0.32064E-02
rms(prec ) = 0.50513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
2.9772 2.4516 1.9585 1.1503 1.1503 1.0125 0.9038 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7421.18668039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71538692
PAW double counting = 8975.14910760 -8987.25828683
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.98145504
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.14997497 eV
energy without entropy = -63.16157142 energy(sigma->0) = -63.15384045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) :-0.8231894E-03 (-0.1476778E-04)
number of electron 75.9999811 magnetization
augmentation part 11.1986063 magnetization
Broyden mixing:
rms(total) = 0.14507E-02 rms(broyden)= 0.14494E-02
rms(prec ) = 0.26587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
3.4789 2.4669 2.2708 1.3996 1.0476 1.0476 0.8742 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7421.41877276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71800339
PAW double counting = 8981.24117573 -8993.35076826
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.75238902
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.15079816 eV
energy without entropy = -63.16239461 energy(sigma->0) = -63.15466364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.3424713E-03 (-0.3678025E-05)
number of electron 75.9999811 magnetization
augmentation part 11.1988409 magnetization
Broyden mixing:
rms(total) = 0.69820E-03 rms(broyden)= 0.69731E-03
rms(prec ) = 0.14775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6813
4.1766 2.6515 2.2301 1.4161 1.2932 1.1111 1.1111 0.9527 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7421.49962107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71655351
PAW double counting = 8984.17805647 -8996.28508396
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.67299834
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.15114063 eV
energy without entropy = -63.16273708 energy(sigma->0) = -63.15500611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) :-0.1979474E-03 (-0.1394618E-05)
number of electron 75.9999811 magnetization
augmentation part 11.1988275 magnetization
Broyden mixing:
rms(total) = 0.47204E-03 rms(broyden)= 0.47159E-03
rms(prec ) = 0.90958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
5.2033 2.7350 2.3002 1.9821 0.9406 0.9406 0.9401 1.1475 1.1475 1.1218
1.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7421.56241004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71649252
PAW double counting = 8984.47024505 -8996.57770655
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.60991232
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.15133857 eV
energy without entropy = -63.16293502 energy(sigma->0) = -63.15520406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.1212801E-03 (-0.8245650E-06)
number of electron 75.9999811 magnetization
augmentation part 11.1988710 magnetization
Broyden mixing:
rms(total) = 0.29231E-03 rms(broyden)= 0.29218E-03
rms(prec ) = 0.54488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
6.2177 2.9307 2.4397 1.8982 1.5898 1.4660 1.0976 1.0237 1.0237 0.9365
0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7421.58334624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71634607
PAW double counting = 8984.51795720 -8996.62505329
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.58931636
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.15145985 eV
energy without entropy = -63.16305630 energy(sigma->0) = -63.15532534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.8375466E-04 (-0.5002674E-06)
number of electron 75.9999811 magnetization
augmentation part 11.1988266 magnetization
Broyden mixing:
rms(total) = 0.20416E-03 rms(broyden)= 0.20394E-03
rms(prec ) = 0.31629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
6.6938 3.2912 2.5451 2.1962 1.8311 1.2671 1.2671 0.9452 0.9452 0.9284
1.0149 1.0400 1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7421.60072090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71680275
PAW double counting = 8984.23770204 -8996.34520691
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.57207337
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.15154361 eV
energy without entropy = -63.16314006 energy(sigma->0) = -63.15540909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2966870E-04 (-0.1812392E-06)
number of electron 75.9999811 magnetization
augmentation part 11.1988242 magnetization
Broyden mixing:
rms(total) = 0.79086E-04 rms(broyden)= 0.78987E-04
rms(prec ) = 0.14184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
7.4171 3.6813 2.7446 2.3809 1.7819 1.3053 1.3053 1.2777 1.0729 1.0729
0.9388 0.9388 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7421.60295750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71676979
PAW double counting = 8983.95492835 -8996.06250544
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.56976124
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.15157328 eV
energy without entropy = -63.16316973 energy(sigma->0) = -63.15543876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1744412E-04 (-0.1044262E-06)
number of electron 75.9999811 magnetization
augmentation part 11.1988404 magnetization
Broyden mixing:
rms(total) = 0.95017E-04 rms(broyden)= 0.94983E-04
rms(prec ) = 0.11967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9599
7.5668 3.9939 2.7534 2.3520 1.8737 1.6706 1.1612 1.1612 1.1037 1.1037
0.9422 0.9422 0.9435 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7421.60051792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71658593
PAW double counting = 8983.83547445 -8995.94294060
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.57214534
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.15159072 eV
energy without entropy = -63.16318717 energy(sigma->0) = -63.15545621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4822648E-05 (-0.2555662E-07)
number of electron 75.9999811 magnetization
augmentation part 11.1988404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.66785253
-Hartree energ DENC = -7421.60077041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71660043
PAW double counting = 8983.91290469 -8996.02034114
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.57194189
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.15159554 eV
energy without entropy = -63.16319199 energy(sigma->0) = -63.15546103
--------------------------------------------------------------------------------------------------------
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 -96.1862 2 -95.9298 3 -76.8805 4 -86.1426 5 -86.1124
6 -86.1171 7 -85.4326 8 -85.2042 9 -86.4263 10 -85.4603
11 -86.5427 12 -86.1378
E-fermi : -6.1338 XC(G=0): -2.1733 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.0022 2.00000
2 -30.7567 2.00000
3 -30.6058 2.00000
4 -30.1171 2.00000
5 -30.0805 2.00000
6 -29.9732 2.00000
7 -29.7565 2.00000
8 -29.3232 2.00000
9 -29.1124 2.00000
10 -19.9828 2.00000
11 -14.7326 2.00000
12 -14.0035 2.00000
13 -13.9905 2.00000
14 -13.2093 2.00000
15 -12.5375 2.00000
16 -12.3728 2.00000
17 -12.2533 2.00000
18 -12.1934 2.00000
19 -11.9580 2.00000
20 -11.6856 2.00000
21 -11.1241 2.00000
22 -10.9918 2.00000
23 -10.9728 2.00000
24 -10.7651 2.00000
25 -10.6834 2.00000
26 -10.4832 2.00000
27 -10.4236 2.00000
28 -10.3596 2.00000
29 -10.2639 2.00000
30 -10.2096 2.00000
31 -9.9607 2.00000
32 -9.8956 2.00000
33 -9.8323 2.00000
34 -9.4802 2.00000
35 -9.4580 2.00000
36 -9.2502 2.00000
37 -9.1484 2.00000
38 -6.3006 1.99654
39 -1.8151 -0.00000
40 -1.2288 -0.00000
41 -0.8978 -0.00000
42 0.0389 0.00000
43 1.0786 0.00000
44 1.3438 0.00000
45 1.3889 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.0033 2.00000
2 -30.7580 2.00000
3 -30.6071 2.00000
4 -30.1185 2.00000
5 -30.0818 2.00000
6 -29.9745 2.00000
7 -29.7577 2.00000
8 -29.3245 2.00000
9 -29.1138 2.00000
10 -19.9831 2.00000
11 -14.7334 2.00000
12 -14.0044 2.00000
13 -13.9913 2.00000
14 -13.2101 2.00000
15 -12.5384 2.00000
16 -12.3739 2.00000
17 -12.2544 2.00000
18 -12.1944 2.00000
19 -11.9590 2.00000
20 -11.6865 2.00000
21 -11.1251 2.00000
22 -10.9930 2.00000
23 -10.9741 2.00000
24 -10.7664 2.00000
25 -10.6844 2.00000
26 -10.4849 2.00000
27 -10.4250 2.00000
28 -10.3612 2.00000
29 -10.2651 2.00000
30 -10.2108 2.00000
31 -9.9624 2.00000
32 -9.8969 2.00000
33 -9.8337 2.00000
34 -9.4817 2.00000
35 -9.4596 2.00000
36 -9.2520 2.00000
37 -9.1497 2.00000
38 -6.3027 2.00117
39 -1.8179 -0.00000
40 -1.2469 -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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27.773 38.767 0.006 0.004 -0.001 0.010 0.008 -0.001
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-0.001 -0.001 0.004 0.001 8.186 0.007 0.002 15.285
total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -446.80550 3398.30176 -1148.83303 235.51201 23.11664 -271.91773
Hartree 1450.55365 5100.09224 870.95545 123.70584 -13.34270 -218.91749
E(xc) -408.42762 -408.42664 -408.56051 0.33418 0.16853 -0.11680
Local -2081.29381 -9598.78747 -812.39923 -333.98389 7.21489 484.20456
n-local -303.49074 -309.57039 -306.97914 2.68477 3.46026 -1.68463
augment 150.03870 152.90157 150.98023 -2.99319 -2.08914 1.03214
Kinetic 1608.95290 1632.51522 1622.32848 -22.64514 -19.73719 8.64295
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3937749 -12.8950715 -12.4291220 2.6145791 -1.2087123 1.2429809
in kB -16.6526705 -20.6601912 -19.9136576 4.1890193 -1.9365715 1.9914758
external PRESSURE = -19.0755064 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
-----------------------------------------------------------------------------------------------
0.225E+02 -.194E+02 -.124E+02 -.232E+02 0.192E+02 0.114E+02 0.888E+00 -.301E+00 0.927E+00 0.550E-04 0.284E-04 -.106E-03
0.588E+01 0.261E+02 -.324E+02 -.726E+01 -.300E+02 0.319E+02 -.164E+01 0.321E+01 0.981E+00 0.392E-04 0.906E-04 -.215E-04
-.233E+02 0.907E+01 -.183E+03 0.187E+02 -.211E+02 0.218E+03 0.460E+01 0.123E+02 -.347E+02 -.121E-04 0.185E-03 0.463E-04
0.638E+02 -.195E+03 0.338E+03 -.648E+02 0.223E+03 -.381E+03 0.987E+00 -.276E+02 0.428E+02 0.114E-03 -.306E-04 0.824E-04
-.120E+03 -.157E+03 -.326E+03 0.140E+03 0.185E+03 0.364E+03 -.191E+02 -.280E+02 -.383E+02 -.128E-03 -.254E-03 -.185E-03
0.393E+03 0.850E+01 -.108E+03 -.440E+03 -.254E+02 0.121E+03 0.467E+02 0.169E+02 -.128E+02 0.364E-03 0.955E-04 -.778E-04
0.265E+03 -.785E+02 -.255E+03 -.293E+03 0.107E+03 0.276E+03 0.296E+02 -.295E+02 -.214E+02 -.193E-04 0.737E-04 -.975E-04
0.112E+03 0.207E+03 -.225E+03 -.124E+03 -.246E+03 0.248E+03 0.124E+02 0.394E+02 -.234E+02 0.100E-04 0.359E-04 -.495E-04
-.498E+03 -.143E+03 0.995E+02 0.539E+03 0.159E+03 -.113E+03 -.408E+02 -.153E+02 0.140E+02 0.258E-03 0.230E-03 -.143E-03
0.173E+03 0.111E+03 0.367E+03 -.191E+03 -.116E+03 -.412E+03 0.179E+02 0.456E+01 0.456E+02 0.255E-04 0.932E-05 0.255E-04
0.339E-01 0.141E+03 0.392E+03 -.630E+01 -.168E+03 -.425E+03 0.557E+01 0.271E+02 0.338E+02 -.754E-04 -.329E-04 -.169E-03
-.399E+03 0.878E+02 -.629E+02 0.452E+03 -.861E+02 0.632E+02 -.527E+02 -.112E+01 -.115E+00 -.167E-03 0.101E-03 -.814E-04
-----------------------------------------------------------------------------------------------
-.437E+01 -.153E+01 -.742E+01 0.000E+00 0.000E+00 -.107E-12 0.436E+01 0.152E+01 0.740E+01 0.464E-03 0.532E-03 -.777E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23441 7.76817 5.27318 0.154468 -0.477262 -0.061736
3.33312 3.05444 5.45423 -3.017118 -0.686822 0.462277
4.31520 6.26976 5.10909 -0.013669 0.219321 0.520323
3.20165 8.62346 3.94990 -0.033566 0.118114 -0.140744
3.84721 8.61678 6.46564 -0.007397 -0.343551 -0.273295
1.79582 7.24942 5.66237 -0.011198 -0.005417 -0.034212
2.37413 4.15311 6.19894 1.509171 -0.578193 -0.677491
2.93406 1.70110 6.23647 0.351588 0.450888 -0.351838
5.51595 6.86282 4.66161 0.610983 0.405282 0.043446
2.77675 2.91363 3.96200 0.385967 0.100909 0.392992
4.03036 5.38843 4.02652 -0.703687 0.291383 -0.055988
4.88539 3.12641 5.47275 0.774459 0.505347 0.176265
-----------------------------------------------------------------------------------
total drift: -0.002759 -0.002672 -0.013417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.1515955450 eV
energy without entropy= -63.1631919940 energy(sigma->0) = -63.15546103
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.931 0.482 2.046
2 0.607 0.923 0.521 2.051
3 1.047 1.857 0.040 2.944
4 1.476 3.746 0.006 5.229
5 1.477 3.741 0.006 5.223
6 1.476 3.746 0.006 5.228
7 1.476 3.728 0.005 5.209
8 1.474 3.745 0.005 5.224
9 1.493 3.652 0.012 5.157
10 1.475 3.745 0.006 5.225
11 1.494 3.647 0.011 5.151
12 1.476 3.756 0.007 5.238
--------------------------------------------------
tot 15.60 37.22 1.11 53.93
total amount of memory used by VASP MPI-rank0 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 181.624
User time (sec): 180.804
System time (sec): 0.820
Elapsed time (sec): 181.815
Maximum memory used (kb): 912124.
Average memory used (kb): N/A
Minor page faults: 167458
Major page faults: 0
Voluntary context switches: 2845