./iterations/neb0_image03_iter6_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 23:10:54
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 0.307 0.762 0.540- 4 1.59 5 1.59 6 1.59 3 1.78
2 0.299 0.399 0.536- 10 1.56 7 1.62 8 1.68 3 2.12
3 0.372 0.597 0.524- 9 1.43 1 1.78 2 2.12
4 0.315 0.844 0.405- 1 1.59
5 0.385 0.842 0.652- 1 1.59
6 0.155 0.742 0.583- 1 1.59
7 0.163 0.440 0.615- 2 1.62
8 0.349 0.274 0.638- 2 1.68
9 0.505 0.620 0.475- 3 1.43
10 0.269 0.333 0.398- 2 1.56
11 0.499 0.388 0.391- 12 1.58
12 0.607 0.330 0.490- 11 1.58
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.307013000 0.761693320 0.539933370
0.298742290 0.398579550 0.536308200
0.372186820 0.597203750 0.524347670
0.314865160 0.843939620 0.404560980
0.384548290 0.842338570 0.652434480
0.155331850 0.742151510 0.582960820
0.162680970 0.439947990 0.614595340
0.349371450 0.274340880 0.637640970
0.504510900 0.620376990 0.475466250
0.268913530 0.333350950 0.397865060
0.499111930 0.388387370 0.391107600
0.607127550 0.330441300 0.490050010
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)
0.30701300 0.76169332 0.53993337
0.29874229 0.39857955 0.53630820
0.37218682 0.59720375 0.52434767
0.31486516 0.84393962 0.40456098
0.38454829 0.84233857 0.65243448
0.15533185 0.74215151 0.58296082
0.16268097 0.43994799 0.61459534
0.34937145 0.27434088 0.63764097
0.50451090 0.62037699 0.47546625
0.26891353 0.33335095 0.39786506
0.49911193 0.38838737 0.39110760
0.60712755 0.33044130 0.49005001
position of ions in cartesian coordinates (Angst):
3.07013000 7.61693320 5.39933370
2.98742290 3.98579550 5.36308200
3.72186820 5.97203750 5.24347670
3.14865160 8.43939620 4.04560980
3.84548290 8.42338570 6.52434480
1.55331850 7.42151510 5.82960820
1.62680970 4.39947990 6.14595340
3.49371450 2.74340880 6.37640970
5.04510900 6.20376990 4.75466250
2.68913530 3.33350950 3.97865060
4.99111930 3.88387370 3.91107600
6.07127550 3.30441300 4.90050010
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 2266
Maximum index for augmentation-charges 4052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7947493E+03 (-0.2567662E+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 = 1505.56445974
-Hartree energ DENC = -7025.12108502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.27290171
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01146704
eigenvalues EBANDS = -432.79235828
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.74925384 eV
energy without entropy = 794.73778681 energy(sigma->0) = 794.74543150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1123
total energy-change (2. order) :-0.6867063E+03 (-0.6704901E+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 = 1505.56445974
-Hartree energ DENC = -7025.12108502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.27290171
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00166885
eigenvalues EBANDS = -1119.48547378
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.04300246 eV
energy without entropy = 108.04467131 energy(sigma->0) = 108.04355874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1657619E+03 (-0.1649438E+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 = 1505.56445974
-Hartree energ DENC = -7025.12108502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.27290171
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00385270
eigenvalues EBANDS = -1285.25285546
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.71885767 eV
energy without entropy = -57.72271037 energy(sigma->0) = -57.72014190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5344471E+01 (-0.5319191E+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 = 1505.56445974
-Hartree energ DENC = -7025.12108502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.27290171
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159856
eigenvalues EBANDS = -1290.60507202
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.06332837 eV
energy without entropy = -63.07492693 energy(sigma->0) = -63.06719455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6910039E-01 (-0.6899958E-01)
number of electron 75.9999953 magnetization
augmentation part 11.8371052 magnetization
Broyden mixing:
rms(total) = 0.19525E+01 rms(broyden)= 0.19444E+01
rms(prec ) = 0.22712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7025.12108502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.27290171
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1290.67417015
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.13242876 eV
energy without entropy = -63.14402506 energy(sigma->0) = -63.13629419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.3281950E+01 (-0.3908832E+01)
number of electron 76.0000058 magnetization
augmentation part 11.4800845 magnetization
Broyden mixing:
rms(total) = 0.18174E+01 rms(broyden)= 0.18105E+01
rms(prec ) = 0.25699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5536
0.5536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7110.73449757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03598377
PAW double counting = 6331.92771693 -6345.90273034
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -1205.48551262
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85047907 eV
energy without entropy = -59.86207630 energy(sigma->0) = -59.85434481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.3741218E+00 (-0.7684201E+01)
number of electron 75.9999965 magnetization
augmentation part 11.0220674 magnetization
Broyden mixing:
rms(total) = 0.10556E+01 rms(broyden)= 0.10455E+01
rms(prec ) = 0.12470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
1.3299 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7126.14395744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03049568
PAW double counting = 6734.77170720 -6748.87862025
entropy T*S EENTRO = 0.02276671
eigenvalues EBANDS = -1190.57571271
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47635729 eV
energy without entropy = -59.49912400 energy(sigma->0) = -59.48394620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.6372263E+00 (-0.8751913E-01)
number of electron 75.9999963 magnetization
augmentation part 11.0131946 magnetization
Broyden mixing:
rms(total) = 0.70201E+00 rms(broyden)= 0.70145E+00
rms(prec ) = 0.89860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
0.3475 0.9839 1.9939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7129.21617313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34418837
PAW double counting = 7627.14558953 -7640.09797651
entropy T*S EENTRO = 0.02705476
eigenvalues EBANDS = -1188.33877755
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.83913099 eV
energy without entropy = -58.86618575 energy(sigma->0) = -58.84814925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.6887044E+00 (-0.1695037E+00)
number of electron 75.9999969 magnetization
augmentation part 11.0376483 magnetization
Broyden mixing:
rms(total) = 0.36728E+00 rms(broyden)= 0.36704E+00
rms(prec ) = 0.50979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0248
2.1157 0.3368 0.9672 0.6794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7130.24859201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54185142
PAW double counting = 8319.20199139 -8331.17962378
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1187.77461355
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15042664 eV
energy without entropy = -58.16202301 energy(sigma->0) = -58.15429209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1527966E+00 (-0.1550043E-01)
number of electron 75.9999969 magnetization
augmentation part 11.0441537 magnetization
Broyden mixing:
rms(total) = 0.28918E+00 rms(broyden)= 0.28912E+00
rms(prec ) = 0.41221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
2.0995 0.3426 0.9302 0.8099 0.8099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7130.14193291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53706109
PAW double counting = 8369.61318827 -8381.49031348
entropy T*S EENTRO = 0.01165951
eigenvalues EBANDS = -1187.82425605
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.99763004 eV
energy without entropy = -58.00928954 energy(sigma->0) = -58.00151654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.9707327E-01 (-0.4261764E-02)
number of electron 75.9999967 magnetization
augmentation part 11.0413620 magnetization
Broyden mixing:
rms(total) = 0.29711E+00 rms(broyden)= 0.29705E+00
rms(prec ) = 0.43173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
2.4331 2.4331 1.2508 0.9177 0.3404 0.5711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7129.82680611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51618957
PAW double counting = 8349.24884533 -8361.10229938
entropy T*S EENTRO = 0.04922793
eigenvalues EBANDS = -1188.08267765
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.90055677 eV
energy without entropy = -57.94978470 energy(sigma->0) = -57.91696608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.1334189E+01 (-0.1691180E+01)
number of electron 76.0000061 magnetization
augmentation part 11.4110009 magnetization
Broyden mixing:
rms(total) = 0.16790E+01 rms(broyden)= 0.16689E+01
rms(prec ) = 0.24190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
2.4136 2.4136 1.0632 1.0632 0.3423 0.5721 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7129.32293092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47190950
PAW double counting = 8298.33116215 -8310.15732086
entropy T*S EENTRO = 0.01166845
eigenvalues EBANDS = -1189.86619783
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.23474597 eV
energy without entropy = -59.24641442 energy(sigma->0) = -59.23863546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.1330001E+01 (-0.1966430E-01)
number of electron 76.0000047 magnetization
augmentation part 11.3564175 magnetization
Broyden mixing:
rms(total) = 0.13632E+01 rms(broyden)= 0.13631E+01
rms(prec ) = 0.19828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
2.3641 2.3641 1.0076 1.0076 0.5894 0.3393 0.3734 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7130.40219947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68481782
PAW double counting = 8274.37002521 -8286.23367853
entropy T*S EENTRO = -0.03620428
eigenvalues EBANDS = -1187.58446911
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.90474482 eV
energy without entropy = -57.86854054 energy(sigma->0) = -57.89267672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) : 0.2951317E+00 (-0.5249527E+00)
number of electron 75.9999969 magnetization
augmentation part 11.0519527 magnetization
Broyden mixing:
rms(total) = 0.28991E+00 rms(broyden)= 0.24638E+00
rms(prec ) = 0.35874E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0061
2.4843 1.7106 1.2251 0.9683 0.9683 0.5665 0.3393 0.3961 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.20981155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74616843
PAW double counting = 8283.69881458 -8295.56376073
entropy T*S EENTRO = 0.03241768
eigenvalues EBANDS = -1186.61040502
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.60961308 eV
energy without entropy = -57.64203076 energy(sigma->0) = -57.62041897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2771780E+00 (-0.2793124E-02)
number of electron 75.9999973 magnetization
augmentation part 11.0680322 magnetization
Broyden mixing:
rms(total) = 0.15370E+00 rms(broyden)= 0.15221E+00
rms(prec ) = 0.22154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
2.4098 1.8300 1.2032 1.2032 0.9957 0.6503 0.6374 0.3393 0.3854 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.51611810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59378074
PAW double counting = 8313.43026687 -8325.26382730
entropy T*S EENTRO = 0.00399785
eigenvalues EBANDS = -1186.43185465
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88679107 eV
energy without entropy = -57.89078891 energy(sigma->0) = -57.88812368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4649663E-02 (-0.2215734E-03)
number of electron 75.9999975 magnetization
augmentation part 11.0726659 magnetization
Broyden mixing:
rms(total) = 0.12193E+00 rms(broyden)= 0.12192E+00
rms(prec ) = 0.17859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0610
2.4534 1.8924 1.3718 1.3718 1.0115 1.0115 0.8612 0.5834 0.3394 0.3874
0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.62548221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59700937
PAW double counting = 8312.70712726 -8324.53764945
entropy T*S EENTRO = -0.00326945
eigenvalues EBANDS = -1186.31684045
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88214140 eV
energy without entropy = -57.87887195 energy(sigma->0) = -57.88105158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.1131566E-02 (-0.1144731E-04)
number of electron 75.9999975 magnetization
augmentation part 11.0738623 magnetization
Broyden mixing:
rms(total) = 0.11866E+00 rms(broyden)= 0.11866E+00
rms(prec ) = 0.17317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
2.4763 2.4763 1.3991 1.3991 1.1173 1.1173 1.0271 0.7301 0.5884 0.3393
0.3864 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.74086037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59879630
PAW double counting = 8308.26727292 -8320.09742110
entropy T*S EENTRO = -0.00434188
eigenvalues EBANDS = -1186.20141923
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88100984 eV
energy without entropy = -57.87666795 energy(sigma->0) = -57.87956254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 977
total energy-change (2. order) : 0.2177070E-02 (-0.1827270E-03)
number of electron 75.9999978 magnetization
augmentation part 11.0851269 magnetization
Broyden mixing:
rms(total) = 0.56785E-01 rms(broyden)= 0.56467E-01
rms(prec ) = 0.82223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
2.8105 2.4440 1.6121 1.2523 1.2523 1.3627 0.9382 0.9382 0.7721 0.3393
0.5870 0.3866 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.92210784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60286067
PAW double counting = 8305.58025072 -8317.40988743
entropy T*S EENTRO = -0.01964568
eigenvalues EBANDS = -1186.00726675
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.87883277 eV
energy without entropy = -57.85918709 energy(sigma->0) = -57.87228421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.4027146E-02 (-0.1743790E-03)
number of electron 75.9999981 magnetization
augmentation part 11.0966864 magnetization
Broyden mixing:
rms(total) = 0.90574E-02 rms(broyden)= 0.56576E-02
rms(prec ) = 0.81536E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
2.7182 2.7182 2.1257 1.4210 1.4210 0.9874 0.9874 1.0027 0.8581 0.8187
0.5866 0.3393 0.3866 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.92605453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59769928
PAW double counting = 8305.63178454 -8317.45854491
entropy T*S EENTRO = -0.03308361
eigenvalues EBANDS = -1185.99162421
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88285991 eV
energy without entropy = -57.84977630 energy(sigma->0) = -57.87183204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 833
total energy-change (2. order) :-0.3255510E-02 (-0.1856233E-04)
number of electron 75.9999981 magnetization
augmentation part 11.0994197 magnetization
Broyden mixing:
rms(total) = 0.20340E-01 rms(broyden)= 0.20145E-01
rms(prec ) = 0.29241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
2.6715 2.6715 2.4758 1.6022 1.6022 1.1201 1.1201 0.9953 0.9290 0.9290
0.3866 0.3866 0.3393 0.7474 0.5870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.93061478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59508776
PAW double counting = 8306.30675475 -8318.13285966
entropy T*S EENTRO = -0.03609526
eigenvalues EBANDS = -1185.98535177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88611542 eV
energy without entropy = -57.85002017 energy(sigma->0) = -57.87408367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.1030356E-03 (-0.3463913E-05)
number of electron 75.9999982 magnetization
augmentation part 11.1003553 magnetization
Broyden mixing:
rms(total) = 0.24514E-01 rms(broyden)= 0.24493E-01
rms(prec ) = 0.35674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
3.8444 2.6627 2.4754 1.4053 1.4053 1.4218 1.4218 0.9806 0.9806 0.9205
0.9205 0.3866 0.3866 0.7715 0.5868 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.93336599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59381639
PAW double counting = 8306.82697445 -8318.65256143
entropy T*S EENTRO = -0.03703081
eigenvalues EBANDS = -1185.98101461
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88621846 eV
energy without entropy = -57.84918765 energy(sigma->0) = -57.87387486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2879642E-03 (-0.2362941E-04)
number of electron 75.9999981 magnetization
augmentation part 11.0960893 magnetization
Broyden mixing:
rms(total) = 0.24927E-02 rms(broyden)= 0.14448E-02
rms(prec ) = 0.21058E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
3.9556 2.5285 2.5285 1.6671 1.6671 1.1954 1.1954 1.0800 1.0800 0.3866
0.3866 0.3393 0.9900 0.8375 0.8375 0.5871 0.7317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.94792201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59410090
PAW double counting = 8306.92613546 -8318.75187620
entropy T*S EENTRO = -0.03232373
eigenvalues EBANDS = -1185.97100845
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88593050 eV
energy without entropy = -57.85360677 energy(sigma->0) = -57.87515592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.3986927E-03 (-0.1266624E-05)
number of electron 75.9999980 magnetization
augmentation part 11.0957350 magnetization
Broyden mixing:
rms(total) = 0.69128E-03 rms(broyden)= 0.41327E-03
rms(prec ) = 0.60952E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
4.9439 2.7064 2.3813 1.8696 1.6899 1.6899 1.1639 1.1639 0.3866 0.3866
1.1414 0.9807 0.9807 0.8820 0.8820 0.7580 0.5870 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.96447022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59467098
PAW double counting = 8307.16898029 -8318.99469167
entropy T*S EENTRO = -0.03199283
eigenvalues EBANDS = -1185.95578928
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88632919 eV
energy without entropy = -57.85433636 energy(sigma->0) = -57.87566491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 590
total energy-change (2. order) :-0.6408502E-04 (-0.1051450E-05)
number of electron 75.9999981 magnetization
augmentation part 11.0964359 magnetization
Broyden mixing:
rms(total) = 0.36880E-02 rms(broyden)= 0.36779E-02
rms(prec ) = 0.53827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
5.5961 2.6555 2.4706 2.4706 1.6867 1.6867 1.1776 1.1776 0.3866 0.3866
0.3393 1.0410 1.0410 1.0942 0.9214 0.9214 0.5870 0.8597 0.7529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.97242266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59473572
PAW double counting = 8307.00435410 -8318.83031030
entropy T*S EENTRO = -0.03280954
eigenvalues EBANDS = -1185.94690413
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88639327 eV
energy without entropy = -57.85358374 energy(sigma->0) = -57.87545676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6344681E-05 (-0.4947100E-06)
number of electron 75.9999981 magnetization
augmentation part 11.0964359 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1505.56445974
-Hartree energ DENC = -7131.97382119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59468599
PAW double counting = 8306.91752597 -8318.74361797
entropy T*S EENTRO = -0.03217549
eigenvalues EBANDS = -1185.94596045
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88639962 eV
energy without entropy = -57.85422413 energy(sigma->0) = -57.87567446
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.9754 2 -96.8051 3 -75.6684 4 -85.9302 5 -85.8471
6 -85.8502 7 -85.7401 8 -85.4889 9 -86.5415 10 -86.3280
11 -86.5054 12 -86.0315
E-fermi : -6.3789 XC(G=0): -2.2254 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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44 0.8427 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -30.8332 2.00000
3 -30.6068 2.00000
4 -30.4826 2.00000
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39 -6.2688 0.20696
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42 -0.0773 0.00000
43 0.6456 0.00000
44 0.9544 0.00000
45 1.0202 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.0113 2.00000
2 -30.8329 2.00000
3 -30.6067 2.00000
4 -30.4825 2.00000
5 -29.8544 2.00000
6 -29.8241 2.00000
7 -29.7951 2.00000
8 -29.2120 2.00000
9 -26.9865 2.00000
10 -20.1380 2.00000
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13 -13.2028 2.00000
14 -13.0035 2.00000
15 -12.5612 2.00000
16 -12.3181 2.00000
17 -12.2173 2.00000
18 -12.0935 2.00000
19 -12.0390 2.00000
20 -11.3468 2.00000
21 -11.1767 2.00000
22 -10.9082 2.00000
23 -10.8730 2.00000
24 -10.7540 2.00000
25 -10.7285 2.00000
26 -10.6057 2.00000
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31 -10.0640 2.00000
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36 -8.4353 2.00000
37 -8.2377 2.00000
38 -6.4896 1.79611
39 -6.2687 0.20644
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44 0.8574 0.00000
45 1.5147 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -30.8330 2.00000
3 -30.6065 2.00000
4 -30.4821 2.00000
5 -29.8544 2.00000
6 -29.8241 2.00000
7 -29.7954 2.00000
8 -29.2123 2.00000
9 -26.9863 2.00000
10 -20.1380 2.00000
11 -14.5256 2.00000
12 -14.1238 2.00000
13 -13.2025 2.00000
14 -13.0041 2.00000
15 -12.5605 2.00000
16 -12.3193 2.00000
17 -12.2185 2.00000
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19 -12.0371 2.00000
20 -11.3467 2.00000
21 -11.1779 2.00000
22 -10.9239 2.00000
23 -10.8594 2.00000
24 -10.7534 2.00000
25 -10.7288 2.00000
26 -10.6040 2.00000
27 -10.5472 2.00000
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31 -10.0648 2.00000
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33 -9.6975 2.00000
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35 -8.6807 2.00000
36 -8.4347 2.00000
37 -8.2370 2.00000
38 -6.4906 1.80096
39 -6.2689 0.20733
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43 0.5396 0.00000
44 0.9080 0.00000
45 1.1304 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.0111 2.00000
2 -30.8329 2.00000
3 -30.6063 2.00000
4 -30.4823 2.00000
5 -29.8542 2.00000
6 -29.8239 2.00000
7 -29.7952 2.00000
8 -29.2123 2.00000
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11 -14.5274 2.00000
12 -14.1224 2.00000
13 -13.2029 2.00000
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22 -10.9080 2.00000
23 -10.8728 2.00000
24 -10.7541 2.00000
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26 -10.6057 2.00000
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31 -10.0638 2.00000
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35 -8.6828 2.00000
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37 -8.2380 2.00000
38 -6.4893 1.79440
39 -6.2681 0.20340
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44 0.9477 0.00000
45 1.1405 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.0111 2.00000
2 -30.8330 2.00000
3 -30.6066 2.00000
4 -30.4825 2.00000
5 -29.8540 2.00000
6 -29.8239 2.00000
7 -29.7951 2.00000
8 -29.2120 2.00000
9 -26.9865 2.00000
10 -20.1380 2.00000
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12 -14.1222 2.00000
13 -13.2026 2.00000
14 -13.0036 2.00000
15 -12.5610 2.00000
16 -12.3178 2.00000
17 -12.2172 2.00000
18 -12.0934 2.00000
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20 -11.3466 2.00000
21 -11.1770 2.00000
22 -10.9081 2.00000
23 -10.8729 2.00000
24 -10.7542 2.00000
25 -10.7285 2.00000
26 -10.6060 2.00000
27 -10.5466 2.00000
28 -10.2933 2.00000
29 -10.1440 2.00000
30 -10.1033 2.00000
31 -10.0639 2.00000
32 -9.7200 2.00000
33 -9.6988 2.00000
34 -9.3708 2.00000
35 -8.6830 2.00000
36 -8.4353 2.00000
37 -8.2377 2.00000
38 -6.4894 1.79515
39 -6.2685 0.20531
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43 0.5551 0.00000
44 0.8409 0.00000
45 1.0424 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -30.8333 2.00000
3 -30.6066 2.00000
4 -30.4822 2.00000
5 -29.8543 2.00000
6 -29.8237 2.00000
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8 -29.2122 2.00000
9 -26.9861 2.00000
10 -20.1380 2.00000
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12 -14.1238 2.00000
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14 -13.0041 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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31 -10.0625 2.00000
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44 1.0173 0.00000
45 1.1399 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.871 27.733 0.005 -0.002 0.003 0.009 -0.004 0.005
27.733 38.711 0.007 -0.003 0.004 0.012 -0.005 0.007
0.005 0.007 4.378 -0.000 0.001 8.170 -0.001 0.002
-0.002 -0.003 -0.000 4.381 -0.000 -0.001 8.175 -0.001
0.003 0.004 0.001 -0.000 4.382 0.002 -0.001 8.177
0.009 0.012 8.170 -0.001 0.002 15.256 -0.001 0.003
-0.004 -0.005 -0.001 8.175 -0.001 -0.001 15.264 -0.002
0.005 0.007 0.002 -0.001 8.177 0.003 -0.002 15.268
total augmentation occupancy for first ion, spin component: 1
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1.174 -0.816 5.352 -0.214 0.605 -1.716 0.093 -0.267
0.214 -0.138 -0.214 6.176 0.105 0.093 -2.108 -0.039
-0.630 0.417 0.605 0.105 5.856 -0.267 -0.039 -1.984
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0.276 -0.176 -0.267 -0.039 -1.984 0.115 0.016 0.704
------------------------ 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 544.70662 2220.74186 -1259.88874 -258.53318 18.49032 -414.76665
Hartree 2325.30781 4064.57900 742.09440 -203.23995 37.21473 -339.92527
E(xc) -405.75733 -406.32957 -406.60562 0.02345 -0.12228 -0.29458
Local -3929.55131 -7404.55603 -573.01400 454.57871 -69.20376 760.47638
n-local -304.38793 -309.40184 -305.73660 -2.64560 -2.00882 2.60289
augment 146.53931 155.14611 149.68184 1.79084 2.87795 -2.65024
Kinetic 1590.10927 1637.81025 1619.43184 6.89186 16.00037 -4.18708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.9549204 -21.9315784 -13.9582390 -1.1338663 3.2485211 1.2554585
in kB -20.7560797 -35.1382778 -22.3635740 -1.8166549 5.2047069 2.0114672
external PRESSURE = -26.0859772 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
-----------------------------------------------------------------------------------------------
0.157E+02 -.315E+02 -.661E+01 -.169E+02 0.311E+02 0.728E+01 0.971E+00 -.197E+00 -.415E+00 0.206E-02 -.560E-02 -.593E-03
0.265E-01 -.203E+02 -.381E+02 -.779E+01 0.153E+02 0.381E+02 0.829E+01 0.583E+01 0.247E+01 -.233E-02 0.604E-02 0.164E-02
0.798E+02 0.232E+02 -.659E+02 -.947E+02 -.302E+02 0.736E+02 0.142E+02 0.508E+01 -.770E+01 -.661E-03 0.510E-02 0.102E-02
0.281E+02 -.209E+03 0.326E+03 -.257E+02 0.235E+03 -.369E+03 -.227E+01 -.263E+02 0.428E+02 0.774E-03 -.695E-02 0.264E-02
-.152E+03 -.199E+03 -.299E+03 0.177E+03 0.224E+03 0.335E+03 -.243E+02 -.256E+02 -.358E+02 -.114E-02 -.719E-02 -.330E-02
0.372E+03 -.763E+02 -.110E+03 -.420E+03 0.704E+02 0.124E+03 0.477E+02 0.604E+01 -.137E+02 0.559E-02 -.456E-02 -.174E-02
0.339E+03 0.145E+02 -.198E+03 -.378E+03 -.381E+01 0.221E+03 0.399E+02 -.106E+02 -.240E+02 0.286E-02 0.571E-02 -.706E-03
-.449E+02 0.237E+03 -.287E+03 0.565E+02 -.269E+03 0.313E+03 -.117E+02 0.341E+02 -.272E+02 -.495E-02 0.273E-02 0.288E-02
-.398E+03 -.145E+03 0.108E+03 0.440E+03 0.149E+03 -.123E+03 -.424E+02 -.432E+01 0.157E+02 -.163E-01 0.630E-02 0.672E-02
0.215E+03 0.175E+03 0.330E+03 -.224E+03 -.198E+03 -.377E+03 0.875E+01 0.229E+02 0.460E+02 -.662E-02 0.419E-02 0.156E-02
-.954E+02 0.352E+02 0.359E+03 0.873E+02 -.293E+02 -.377E+03 0.865E+01 -.646E+01 0.187E+02 -.166E-01 0.143E-01 -.981E-02
-.391E+03 0.187E+03 -.121E+03 0.407E+03 -.196E+03 0.133E+03 -.158E+02 0.854E+01 -.129E+02 0.968E-02 -.228E-02 0.107E-01
-----------------------------------------------------------------------------------------------
-.320E+02 -.895E+01 -.403E+01 -.114E-12 0.114E-12 0.853E-13 0.320E+02 0.893E+01 0.403E+01 -.277E-01 0.178E-01 0.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07013 7.61693 5.39933 -0.263536 -0.661466 0.249565
2.98742 3.98580 5.36308 0.526002 0.819426 2.433799
3.72187 5.97204 5.24348 -0.631160 -1.912990 0.054835
3.14865 8.43940 4.04561 0.096467 -0.173875 0.112845
3.84548 8.42339 6.52434 -0.001986 -0.100073 -0.182888
1.55332 7.42152 5.82961 0.162100 0.064489 -0.079615
1.62681 4.39948 6.14595 0.868226 0.092371 -0.833321
3.49371 2.74341 6.37641 -0.004412 2.251377 -1.619011
5.04511 6.20377 4.75466 -0.347245 -0.081932 0.287723
2.68914 3.33351 3.97865 -0.687462 -0.026751 -0.683144
4.99112 3.88387 3.91108 0.553137 -0.539011 0.696198
6.07128 3.30441 4.90050 -0.270131 0.268435 -0.436986
-----------------------------------------------------------------------------------
total drift: -0.001728 0.001256 0.010957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.8863996174 eV
energy without entropy= -57.8542241316 energy(sigma->0) = -57.87567446
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.621 0.934 0.492 2.047
2 0.605 0.808 0.390 1.803
3 0.995 1.953 0.020 2.968
4 1.476 3.744 0.006 5.226
5 1.476 3.744 0.006 5.226
6 1.475 3.745 0.006 5.227
7 1.477 3.729 0.006 5.212
8 1.479 3.703 0.005 5.187
9 1.494 3.633 0.011 5.138
10 1.479 3.749 0.007 5.234
11 1.508 3.543 0.005 5.056
12 1.510 3.525 0.005 5.039
--------------------------------------------------
tot 15.60 36.81 0.96 53.36
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 198.625
User time (sec): 197.677
System time (sec): 0.948
Elapsed time (sec): 199.257
Maximum memory used (kb): 910464.
Average memory used (kb): N/A
Minor page faults: 152097
Major page faults: 0
Voluntary context switches: 5239