./iterations/neb0_image03_iter16_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 23:45:31
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 0.309 0.754 0.540- 6 1.59 4 1.60 5 1.60 3 1.83
2 0.306 0.405 0.536- 10 1.59 7 1.60 8 1.60 3 1.87
3 0.369 0.581 0.525- 9 1.48 1 1.83 2 1.87
4 0.317 0.842 0.407- 1 1.60
5 0.384 0.842 0.650- 1 1.60
6 0.156 0.741 0.582- 1 1.59
7 0.171 0.443 0.611- 2 1.60
8 0.352 0.282 0.628- 2 1.60
9 0.503 0.624 0.479- 3 1.48
10 0.264 0.335 0.400- 2 1.59
11 0.497 0.393 0.401- 12 1.46
12 0.596 0.332 0.490- 11 1.46
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)
0.308973810 0.753651490 0.539790240
0.306387580 0.404956640 0.536163180
0.368862580 0.581373550 0.525284580
0.316531340 0.841558030 0.406577440
0.384409430 0.841962500 0.649667560
0.156327980 0.741091370 0.581561420
0.170609340 0.443483760 0.610679350
0.352267930 0.281502630 0.627637830
0.503176690 0.623828140 0.479263790
0.263532000 0.334803270 0.400189720
0.497339700 0.392512440 0.400681820
0.595985350 0.332027960 0.489773830
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)
0.30897381 0.75365149 0.53979024
0.30638758 0.40495664 0.53616318
0.36886258 0.58137355 0.52528458
0.31653134 0.84155803 0.40657744
0.38440943 0.84196250 0.64966756
0.15632798 0.74109137 0.58156142
0.17060934 0.44348376 0.61067935
0.35226793 0.28150263 0.62763783
0.50317669 0.62382814 0.47926379
0.26353200 0.33480327 0.40018972
0.49733970 0.39251244 0.40068182
0.59598535 0.33202796 0.48977383
position of ions in cartesian coordinates (Angst):
3.08973810 7.53651490 5.39790240
3.06387580 4.04956640 5.36163180
3.68862580 5.81373550 5.25284580
3.16531340 8.41558030 4.06577440
3.84409430 8.41962500 6.49667560
1.56327980 7.41091370 5.81561420
1.70609340 4.43483760 6.10679350
3.52267930 2.81502630 6.27637830
5.03176690 6.23828140 4.79263790
2.63532000 3.34803270 4.00189720
4.97339700 3.92512440 4.00681820
5.95985350 3.32027960 4.89773830
--------------------------------------------------------------------------------------------------------
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 2272
Maximum index for augmentation-charges 4066 (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) : 0.8015148E+03 (-0.2570625E+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 = 1719.46061620
-Hartree energ DENC = -7231.95023188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97203938
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01546594
eigenvalues EBANDS = -433.79692172
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.51483657 eV
energy without entropy = 801.49937063 energy(sigma->0) = 801.50968126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) :-0.6936315E+03 (-0.6770486E+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 = 1719.46061620
-Hartree energ DENC = -7231.95023188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97203938
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00972198
eigenvalues EBANDS = -1127.40324142
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.88332895 eV
energy without entropy = 107.89305093 energy(sigma->0) = 107.88656961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1661700E+03 (-0.1641026E+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 = 1719.46061620
-Hartree energ DENC = -7231.95023188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97203938
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00148506
eigenvalues EBANDS = -1293.58448224
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.28670483 eV
energy without entropy = -58.28818989 energy(sigma->0) = -58.28719985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5643601E+01 (-0.5618924E+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 = 1719.46061620
-Hartree energ DENC = -7231.95023188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97203938
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159786
eigenvalues EBANDS = -1299.23819583
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.93030562 eV
energy without entropy = -63.94190348 energy(sigma->0) = -63.93417158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.6661012E-01 (-0.6651352E-01)
number of electron 76.0000088 magnetization
augmentation part 11.8601372 magnetization
Broyden mixing:
rms(total) = 0.19751E+01 rms(broyden)= 0.19672E+01
rms(prec ) = 0.22829E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7231.95023188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.97203938
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159613
eigenvalues EBANDS = -1299.30480423
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.99691575 eV
energy without entropy = -64.00851188 energy(sigma->0) = -64.00078112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.5252983E+01 (-0.1812397E+01)
number of electron 76.0000084 magnetization
augmentation part 11.1589802 magnetization
Broyden mixing:
rms(total) = 0.10431E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.11069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
1.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7316.30888817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75359894
PAW double counting = 6378.85890525 -6392.89326705
entropy T*S EENTRO = 0.01160002
eigenvalues EBANDS = -1213.35900158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.74393261 eV
energy without entropy = -58.75553263 energy(sigma->0) = -58.74779929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1912436E+00 (-0.1959674E+00)
number of electron 76.0000084 magnetization
augmentation part 11.2171514 magnetization
Broyden mixing:
rms(total) = 0.60766E+00 rms(broyden)= 0.60563E+00
rms(prec ) = 0.81924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
1.0570 1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7327.60086635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63469051
PAW double counting = 7632.73219814 -7645.64448810
entropy T*S EENTRO = -0.04875598
eigenvalues EBANDS = -1203.81858726
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.55268906 eV
energy without entropy = -58.50393308 energy(sigma->0) = -58.53643706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2790735E+00 (-0.7405079E+00)
number of electron 76.0000083 magnetization
augmentation part 11.0791508 magnetization
Broyden mixing:
rms(total) = 0.44976E+00 rms(broyden)= 0.44760E+00
rms(prec ) = 0.54318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0569
1.6637 1.0988 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7334.61103250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02714164
PAW double counting = 7814.14605419 -7827.04870021
entropy T*S EENTRO = 0.01159619
eigenvalues EBANDS = -1197.54994182
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.83176253 eV
energy without entropy = -58.84335871 energy(sigma->0) = -58.83562792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.1303684E+00 (-0.2832160E-01)
number of electron 76.0000083 magnetization
augmentation part 11.0964233 magnetization
Broyden mixing:
rms(total) = 0.28738E+00 rms(broyden)= 0.28725E+00
rms(prec ) = 0.37773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
2.0615 0.9413 0.9413 0.5585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7336.61582163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24634223
PAW double counting = 8313.84388115 -8326.12069658
entropy T*S EENTRO = 0.01159618
eigenvalues EBANDS = -1196.25981547
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70139414 eV
energy without entropy = -58.71299032 energy(sigma->0) = -58.70525953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1407154E+00 (-0.1839306E-01)
number of electron 76.0000084 magnetization
augmentation part 11.0925170 magnetization
Broyden mixing:
rms(total) = 0.16243E+00 rms(broyden)= 0.16240E+00
rms(prec ) = 0.22747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
2.2985 1.1560 0.9166 0.9166 0.4809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7338.28042228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38962758
PAW double counting = 8477.53286242 -8489.58399360
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -1194.82346904
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.56067874 eV
energy without entropy = -58.57227493 energy(sigma->0) = -58.56454413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.5458036E-01 (-0.1092174E-01)
number of electron 76.0000084 magnetization
augmentation part 11.1055150 magnetization
Broyden mixing:
rms(total) = 0.85593E-01 rms(broyden)= 0.85540E-01
rms(prec ) = 0.12684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
2.3300 1.1453 1.1453 1.0630 1.0630 0.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7337.97772354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37847984
PAW double counting = 8505.92513510 -8517.85640358
entropy T*S EENTRO = 0.01244681
eigenvalues EBANDS = -1195.18115298
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.50609837 eV
energy without entropy = -58.51854518 energy(sigma->0) = -58.51024731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1757332E-01 (-0.4112945E-02)
number of electron 76.0000084 magnetization
augmentation part 11.1010437 magnetization
Broyden mixing:
rms(total) = 0.92624E-01 rms(broyden)= 0.92550E-01
rms(prec ) = 0.13898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
2.3043 2.3043 1.2838 0.9561 0.9561 0.4844 0.6428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7337.99466977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37377602
PAW double counting = 8487.40140336 -8499.33644079
entropy T*S EENTRO = 0.05012197
eigenvalues EBANDS = -1195.17583582
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48852506 eV
energy without entropy = -58.53864702 energy(sigma->0) = -58.50523238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1543059E-01 (-0.2254194E-01)
number of electron 76.0000084 magnetization
augmentation part 11.1812668 magnetization
Broyden mixing:
rms(total) = 0.32938E+00 rms(broyden)= 0.32714E+00
rms(prec ) = 0.46713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
2.5263 1.5401 1.1612 1.1612 1.0547 0.5405 0.5405 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7337.71748125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35229822
PAW double counting = 8469.30504478 -8481.23960630
entropy T*S EENTRO = -0.03136297
eigenvalues EBANDS = -1195.36596812
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.50395565 eV
energy without entropy = -58.47259268 energy(sigma->0) = -58.49350133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 967
total energy-change (2. order) : 0.2005777E-01 (-0.5597078E-01)
number of electron 76.0000084 magnetization
augmentation part 11.1082959 magnetization
Broyden mixing:
rms(total) = 0.77641E-01 rms(broyden)= 0.72270E-01
rms(prec ) = 0.10872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.5943 1.6180 1.2360 1.2360 1.0654 0.6173 0.6173 0.5935 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7338.68386573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41414018
PAW double counting = 8486.72710167 -8498.65803934
entropy T*S EENTRO = 0.02170729
eigenvalues EBANDS = -1194.49806193
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48389788 eV
energy without entropy = -58.50560516 energy(sigma->0) = -58.49113364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 787
total energy-change (2. order) :-0.1761514E-01 (-0.6348874E-03)
number of electron 76.0000084 magnetization
augmentation part 11.1062099 magnetization
Broyden mixing:
rms(total) = 0.82138E-01 rms(broyden)= 0.81917E-01
rms(prec ) = 0.11948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
2.5017 1.9202 1.2572 1.2572 1.0144 0.8800 0.8800 0.4922 0.4922 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7338.96106480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41301606
PAW double counting = 8482.75806070 -8494.69724912
entropy T*S EENTRO = 0.02627403
eigenvalues EBANDS = -1194.23366988
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.50151302 eV
energy without entropy = -58.52778705 energy(sigma->0) = -58.51027103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.1034295E-01 (-0.6899793E-03)
number of electron 76.0000084 magnetization
augmentation part 11.1013795 magnetization
Broyden mixing:
rms(total) = 0.10036E+00 rms(broyden)= 0.10029E+00
rms(prec ) = 0.14623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
2.4446 1.5818 1.3595 1.3595 1.1033 1.1033 0.7116 0.7116 0.6284 0.6284
0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.00579088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41031480
PAW double counting = 8476.93854881 -8488.87413829
entropy T*S EENTRO = 0.05012827
eigenvalues EBANDS = -1194.20335275
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.49117007 eV
energy without entropy = -58.54129834 energy(sigma->0) = -58.50787949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) : 0.6247077E-02 (-0.3828116E-03)
number of electron 76.0000084 magnetization
augmentation part 11.1050059 magnetization
Broyden mixing:
rms(total) = 0.77479E-01 rms(broyden)= 0.77472E-01
rms(prec ) = 0.11296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.5729 2.5729 2.0750 1.0505 1.0505 0.9868 0.9868 0.9035 0.9035 0.5400
0.5400 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.16493253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41228617
PAW double counting = 8477.38025930 -8489.31140752
entropy T*S EENTRO = 0.04641933
eigenvalues EBANDS = -1194.04066772
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48492299 eV
energy without entropy = -58.53134232 energy(sigma->0) = -58.50039610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) : 0.1666525E-02 (-0.1864404E-02)
number of electron 76.0000084 magnetization
augmentation part 11.1221080 magnetization
Broyden mixing:
rms(total) = 0.16489E-01 rms(broyden)= 0.14022E-01
rms(prec ) = 0.20538E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
3.3940 2.5944 2.3401 1.1233 1.1233 1.1819 1.0090 1.0090 0.7690 0.7690
0.5471 0.5471 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.27406262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40651891
PAW double counting = 8476.56243684 -8488.48816994
entropy T*S EENTRO = 0.02477000
eigenvalues EBANDS = -1193.90786964
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48325646 eV
energy without entropy = -58.50802646 energy(sigma->0) = -58.49151313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.3819955E-02 (-0.1228571E-03)
number of electron 76.0000084 magnetization
augmentation part 11.1189427 magnetization
Broyden mixing:
rms(total) = 0.57033E-02 rms(broyden)= 0.56976E-02
rms(prec ) = 0.83391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
4.4544 2.6795 2.2203 1.1121 1.1121 1.1118 1.1118 1.0800 0.8472 0.7956
0.7956 0.5459 0.5459 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.32518984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40357186
PAW double counting = 8478.78087168 -8490.70229314
entropy T*S EENTRO = 0.02943230
eigenvalues EBANDS = -1193.86658927
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48707642 eV
energy without entropy = -58.51650872 energy(sigma->0) = -58.49688719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.5276520E-03 (-0.1699836E-03)
number of electron 76.0000084 magnetization
augmentation part 11.1248920 magnetization
Broyden mixing:
rms(total) = 0.27064E-01 rms(broyden)= 0.26894E-01
rms(prec ) = 0.39004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
4.7557 2.7800 2.0190 2.0190 1.1233 1.1233 1.1474 1.1474 0.9121 0.9121
0.7717 0.7717 0.5449 0.5449 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.35712889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40177947
PAW double counting = 8479.10771092 -8491.02964279
entropy T*S EENTRO = 0.02177459
eigenvalues EBANDS = -1193.82521735
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48760407 eV
energy without entropy = -58.50937866 energy(sigma->0) = -58.49486227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.2841119E-03 (-0.5717858E-04)
number of electron 76.0000084 magnetization
augmentation part 11.1215283 magnetization
Broyden mixing:
rms(total) = 0.86395E-02 rms(broyden)= 0.85591E-02
rms(prec ) = 0.12298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
5.3823 2.8360 2.3593 1.9813 1.5603 1.1141 1.1141 0.9594 0.9594 0.8528
0.8528 0.7822 0.7822 0.5448 0.5448 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.39110625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40224872
PAW double counting = 8479.50214761 -8491.42509149
entropy T*S EENTRO = 0.02622437
eigenvalues EBANDS = -1193.79486290
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48731996 eV
energy without entropy = -58.51354433 energy(sigma->0) = -58.49606142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3601138E-03 (-0.5390974E-04)
number of electron 76.0000084 magnetization
augmentation part 11.1182999 magnetization
Broyden mixing:
rms(total) = 0.89308E-02 rms(broyden)= 0.87453E-02
rms(prec ) = 0.12626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
5.5961 2.6459 2.6459 2.1559 1.1187 1.1187 1.3785 0.9706 0.9706 1.0730
0.7733 0.7733 0.8622 0.8622 0.5449 0.5449 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.44251919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40412554
PAW double counting = 8480.06448662 -8491.98968813
entropy T*S EENTRO = 0.03025481
eigenvalues EBANDS = -1193.74745971
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48768007 eV
energy without entropy = -58.51793488 energy(sigma->0) = -58.49776501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.6481275E-04 (-0.7760730E-05)
number of electron 76.0000084 magnetization
augmentation part 11.1194044 magnetization
Broyden mixing:
rms(total) = 0.27106E-02 rms(broyden)= 0.27022E-02
rms(prec ) = 0.38765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
6.1057 3.1557 2.5723 1.9162 1.5393 1.5393 1.1128 1.1128 1.1174 0.9225
0.9225 0.8531 0.8531 0.7689 0.7689 0.5449 0.5449 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.44295695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40359669
PAW double counting = 8479.84511473 -8491.77047366
entropy T*S EENTRO = 0.02879791
eigenvalues EBANDS = -1193.74494359
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48774489 eV
energy without entropy = -58.51654280 energy(sigma->0) = -58.49734419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.5658768E-04 (-0.3597136E-06)
number of electron 76.0000084 magnetization
augmentation part 11.1194052 magnetization
Broyden mixing:
rms(total) = 0.26107E-02 rms(broyden)= 0.26105E-02
rms(prec ) = 0.38013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
7.1735 3.6954 2.4986 2.4986 2.0354 1.1141 1.1141 1.2894 1.2894 0.9742
0.9524 0.9524 0.8714 0.8714 0.7661 0.7661 0.5449 0.5449 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.44896335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40349699
PAW double counting = 8479.69972099 -8491.62480220
entropy T*S EENTRO = 0.02880268
eigenvalues EBANDS = -1193.73917657
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48780147 eV
energy without entropy = -58.51660415 energy(sigma->0) = -58.49740237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.2457507E-04 (-0.4619107E-06)
number of electron 76.0000084 magnetization
augmentation part 11.1196560 magnetization
Broyden mixing:
rms(total) = 0.12389E-02 rms(broyden)= 0.12312E-02
rms(prec ) = 0.17945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
7.6399 3.8985 2.4873 2.4873 2.0832 1.4711 1.4711 1.1116 1.1116 0.8879
0.8879 1.0189 1.0189 0.9233 0.9233 0.7656 0.7656 0.5449 0.5449 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.45326400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40348560
PAW double counting = 8479.57344264 -8491.49836972
entropy T*S EENTRO = 0.02847024
eigenvalues EBANDS = -1193.73471079
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48782605 eV
energy without entropy = -58.51629629 energy(sigma->0) = -58.49731613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1309472E-04 (-0.2678550E-06)
number of electron 76.0000084 magnetization
augmentation part 11.1198693 magnetization
Broyden mixing:
rms(total) = 0.20255E-03 rms(broyden)= 0.15775E-03
rms(prec ) = 0.23907E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
7.9280 4.0412 2.7877 2.5228 2.0757 1.6769 1.6769 1.1126 1.1126 1.1157
1.1157 0.9979 0.8770 0.8770 0.9048 0.9048 0.7649 0.7649 0.5449 0.5449
0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.45213349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40335925
PAW double counting = 8479.56521888 -8491.49003746
entropy T*S EENTRO = 0.02821646
eigenvalues EBANDS = -1193.73558277
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48783914 eV
energy without entropy = -58.51605561 energy(sigma->0) = -58.49724463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.6159552E-05 (-0.6280082E-07)
number of electron 76.0000084 magnetization
augmentation part 11.1198693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.46061620
-Hartree energ DENC = -7339.45242872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40336522
PAW double counting = 8479.58185525 -8491.50668971
entropy T*S EENTRO = 0.02811547
eigenvalues EBANDS = -1193.73518279
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48784530 eV
energy without entropy = -58.51596077 energy(sigma->0) = -58.49721713
--------------------------------------------------------------------------------------------------------
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 -95.9599 2 -96.1186 3 -75.4433 4 -85.6620 5 -85.6323
6 -85.6104 7 -85.3705 8 -85.6142 9 -86.2443 10 -85.5796
11 -88.0702 12 -87.5145
E-fermi : -6.4662 XC(G=0): -2.1988 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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45 1.4013 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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4 -30.1963 2.00000
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6 -29.5280 2.00000
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39 -6.2922 -0.01167
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42 0.2929 0.00000
43 0.7401 0.00000
44 0.9716 0.00000
45 1.3910 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.2662 2.00000
2 -30.4448 2.00000
3 -30.2493 2.00000
4 -30.1962 2.00000
5 -29.5763 2.00000
6 -29.5282 2.00000
7 -29.5148 2.00000
8 -29.3298 2.00000
9 -27.7736 2.00000
10 -20.2919 2.00000
11 -15.1080 2.00000
12 -14.5536 2.00000
13 -13.8074 2.00000
14 -12.9964 2.00000
15 -12.8140 2.00000
16 -12.5959 2.00000
17 -12.0097 2.00000
18 -11.9699 2.00000
19 -11.9277 2.00000
20 -11.8919 2.00000
21 -11.5437 2.00000
22 -10.8274 2.00000
23 -10.7006 2.00000
24 -10.5589 2.00000
25 -10.5115 2.00000
26 -10.4760 2.00000
27 -10.4477 2.00000
28 -10.3584 2.00000
29 -9.9459 2.00000
30 -9.8198 2.00000
31 -9.7787 2.00000
32 -9.5341 2.00000
33 -9.4408 2.00000
34 -9.3896 2.00000
35 -9.2846 2.00000
36 -9.0778 2.00000
37 -8.6960 2.00000
38 -6.6415 2.01424
39 -6.2909 -0.01427
40 -2.6184 -0.00000
41 -1.6240 -0.00000
42 -0.0097 0.00000
43 0.6798 0.00000
44 1.2181 0.00000
45 1.4146 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.2666 2.00000
2 -30.4449 2.00000
3 -30.2489 2.00000
4 -30.1958 2.00000
5 -29.5765 2.00000
6 -29.5283 2.00000
7 -29.5149 2.00000
8 -29.3300 2.00000
9 -27.7732 2.00000
10 -20.2919 2.00000
11 -15.1075 2.00000
12 -14.5521 2.00000
13 -13.8089 2.00000
14 -12.9967 2.00000
15 -12.8141 2.00000
16 -12.5960 2.00000
17 -12.0123 2.00000
18 -11.9726 2.00000
19 -11.9270 2.00000
20 -11.8873 2.00000
21 -11.5438 2.00000
22 -10.8277 2.00000
23 -10.7079 2.00000
24 -10.5550 2.00000
25 -10.5135 2.00000
26 -10.4746 2.00000
27 -10.4440 2.00000
28 -10.3583 2.00000
29 -9.9450 2.00000
30 -9.8199 2.00000
31 -9.7784 2.00000
32 -9.5339 2.00000
33 -9.4407 2.00000
34 -9.3893 2.00000
35 -9.2849 2.00000
36 -9.0771 2.00000
37 -8.6944 2.00000
38 -6.6422 2.01548
39 -6.2921 -0.01191
40 -2.6182 -0.00000
41 -1.6841 -0.00000
42 0.3121 0.00000
43 0.6690 0.00000
44 0.9166 0.00000
45 1.3591 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.2661 2.00000
2 -30.4449 2.00000
3 -30.2488 2.00000
4 -30.1959 2.00000
5 -29.5763 2.00000
6 -29.5281 2.00000
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10 -20.2919 2.00000
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13 -13.8073 2.00000
14 -12.9964 2.00000
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19 -11.9278 2.00000
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21 -11.5435 2.00000
22 -10.8275 2.00000
23 -10.7004 2.00000
24 -10.5591 2.00000
25 -10.5119 2.00000
26 -10.4761 2.00000
27 -10.4471 2.00000
28 -10.3587 2.00000
29 -9.9457 2.00000
30 -9.8198 2.00000
31 -9.7784 2.00000
32 -9.5339 2.00000
33 -9.4408 2.00000
34 -9.3891 2.00000
35 -9.2841 2.00000
36 -9.0776 2.00000
37 -8.6958 2.00000
38 -6.6414 2.01405
39 -6.2915 -0.01316
40 -2.6216 -0.00000
41 -1.6165 -0.00000
42 0.0563 0.00000
43 0.8975 0.00000
44 1.0516 0.00000
45 1.1085 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.2663 2.00000
2 -30.4449 2.00000
3 -30.2492 2.00000
4 -30.1962 2.00000
5 -29.5763 2.00000
6 -29.5280 2.00000
7 -29.5147 2.00000
8 -29.3296 2.00000
9 -27.7733 2.00000
10 -20.2918 2.00000
11 -15.1077 2.00000
12 -14.5534 2.00000
13 -13.8072 2.00000
14 -12.9963 2.00000
15 -12.8141 2.00000
16 -12.5959 2.00000
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20 -11.8916 2.00000
21 -11.5437 2.00000
22 -10.8274 2.00000
23 -10.7006 2.00000
24 -10.5591 2.00000
25 -10.5118 2.00000
26 -10.4763 2.00000
27 -10.4474 2.00000
28 -10.3584 2.00000
29 -9.9457 2.00000
30 -9.8199 2.00000
31 -9.7783 2.00000
32 -9.5338 2.00000
33 -9.4406 2.00000
34 -9.3893 2.00000
35 -9.2841 2.00000
36 -9.0778 2.00000
37 -8.6961 2.00000
38 -6.6415 2.01423
39 -6.2917 -0.01269
40 -2.6187 -0.00000
41 -1.6173 -0.00000
42 0.0634 0.00000
43 0.8763 0.00000
44 0.9627 0.00000
45 1.0230 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.2665 2.00000
2 -30.4450 2.00000
3 -30.2491 2.00000
4 -30.1958 2.00000
5 -29.5760 2.00000
6 -29.5283 2.00000
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31 -9.7784 2.00000
32 -9.5343 2.00000
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35 -9.2848 2.00000
36 -9.0771 2.00000
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42 0.3671 0.00000
43 0.8306 0.00000
44 0.9437 0.00000
45 1.2795 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.2653 2.00000
2 -30.4440 2.00000
3 -30.2480 2.00000
4 -30.1950 2.00000
5 -29.5751 2.00000
6 -29.5269 2.00000
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31 -9.7771 2.00000
32 -9.5326 2.00000
33 -9.4394 2.00000
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35 -9.2825 2.00000
36 -9.0762 2.00000
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38 -6.6402 2.01168
39 -6.2885 -0.01868
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41 -1.6098 -0.00000
42 0.1190 0.00000
43 0.9999 0.00000
44 1.0832 0.00000
45 1.1577 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
19.857 27.714 -0.000 -0.003 0.007 -0.001 -0.005 0.014
27.714 38.684 -0.000 -0.004 0.010 -0.001 -0.007 0.019
-0.000 -0.000 4.371 -0.000 0.001 8.157 -0.000 0.001
-0.003 -0.004 -0.000 4.375 -0.001 -0.000 8.164 -0.001
0.007 0.010 0.001 -0.001 4.376 0.001 -0.001 8.167
-0.001 -0.001 8.157 -0.000 0.001 15.233 -0.000 0.002
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0.014 0.019 0.001 -0.001 8.167 0.002 -0.002 15.250
total augmentation occupancy for first ion, spin component: 1
11.722 -6.252 1.626 0.251 -0.977 -0.699 -0.107 0.417
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1.626 -1.065 5.125 -0.205 0.656 -1.635 0.084 -0.274
0.251 -0.152 -0.205 5.677 0.028 0.084 -1.915 -0.007
-0.977 0.599 0.656 0.028 5.644 -0.273 -0.007 -1.909
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-0.107 0.064 0.084 -1.915 -0.007 -0.034 0.680 0.002
0.417 -0.251 -0.274 -0.007 -1.909 0.113 0.002 0.678
------------------------ 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 618.38658 2425.36070 -1324.29156 -253.66440 -6.14467 -404.79757
Hartree 2390.70444 4218.54517 730.20671 -199.46024 34.79694 -343.95686
E(xc) -406.53947 -407.06017 -407.33743 -0.01249 -0.10369 -0.21289
Local -4068.27814 -7756.20049 -504.10289 444.84011 -47.58707 758.03751
n-local -304.56659 -307.15102 -309.35906 -1.12966 -3.49168 2.26501
augment 146.67918 154.19624 150.99170 1.79169 3.62473 -3.13044
Kinetic 1593.63550 1631.01793 1631.91190 5.04542 20.06492 -7.22688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8998681 -21.2130173 -11.9019829 -2.5895806 1.1594796 0.9778840
in kB -15.8613442 -33.9870154 -19.0690871 -4.1489673 1.8576920 1.5667436
external PRESSURE = -22.9724823 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
-----------------------------------------------------------------------------------------------
0.823E+01 -.206E+02 -.757E+01 -.117E+02 0.225E+02 0.863E+01 0.336E+01 -.275E+01 -.917E+00 0.813E-03 -.214E-02 -.608E-04
0.546E+00 -.147E+02 -.288E+02 -.873E+01 0.113E+02 0.301E+02 0.763E+01 0.426E+01 -.115E+01 -.794E-03 0.265E-02 0.728E-03
0.652E+02 -.514E+00 -.590E+02 -.781E+02 -.299E+01 0.653E+02 0.125E+02 0.411E+01 -.622E+01 -.475E-03 0.188E-02 0.708E-03
0.271E+02 -.215E+03 0.328E+03 -.250E+02 0.243E+03 -.368E+03 -.186E+01 -.283E+02 0.405E+02 0.309E-03 -.227E-02 0.118E-02
-.150E+03 -.207E+03 -.299E+03 0.173E+03 0.235E+03 0.332E+03 -.226E+02 -.283E+02 -.336E+02 -.220E-03 -.240E-02 -.902E-03
0.378E+03 -.875E+02 -.110E+03 -.426E+03 0.837E+02 0.124E+03 0.478E+02 0.370E+01 -.132E+02 0.215E-02 -.146E-02 -.505E-03
0.365E+03 0.167E+02 -.214E+03 -.407E+03 -.651E+01 0.237E+03 0.414E+02 -.971E+01 -.230E+02 0.175E-02 0.197E-02 -.439E-03
-.442E+02 0.273E+03 -.306E+03 0.557E+02 -.311E+03 0.334E+03 -.107E+02 0.387E+02 -.277E+02 -.199E-02 0.112E-02 0.122E-02
-.399E+03 -.169E+03 0.999E+02 0.436E+03 0.178E+03 -.112E+03 -.375E+02 -.892E+01 0.128E+02 -.579E-02 0.152E-02 0.276E-02
0.231E+03 0.187E+03 0.346E+03 -.245E+03 -.210E+03 -.387E+03 0.139E+02 0.229E+02 0.411E+02 -.219E-02 0.146E-02 0.885E-03
-.929E+02 0.189E+02 0.387E+03 0.784E+02 -.721E+01 -.413E+03 0.146E+02 -.121E+02 0.252E+02 -.720E-02 0.624E-02 -.384E-02
-.435E+03 0.222E+03 -.130E+03 0.458E+03 -.236E+03 0.150E+03 -.226E+02 0.140E+02 -.192E+02 0.414E-02 -.164E-02 0.502E-02
-----------------------------------------------------------------------------------------------
-.460E+02 0.245E+01 0.529E+01 -.568E-13 -.853E-13 -.171E-12 0.460E+02 -.249E+01 -.532E+01 -.951E-02 0.693E-02 0.674E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.08974 7.53651 5.39790 -0.113217 -0.800470 0.151561
3.06388 4.04957 5.36163 -0.553132 0.892194 0.150753
3.68863 5.81374 5.25285 -0.344771 0.609842 0.115966
3.16531 8.41558 4.06577 0.157198 -0.676484 0.198705
3.84409 8.41963 6.49668 -0.018837 -0.665670 -0.271036
1.56328 7.41091 5.81561 0.075651 -0.037502 -0.017172
1.70609 4.43484 6.10679 -0.051563 0.467783 -0.117476
3.52268 2.81503 6.27638 0.890089 0.822716 -0.233939
5.03177 6.23828 4.79264 -0.421208 -0.475213 0.299584
2.63532 3.34803 4.00190 -0.141249 0.321970 -0.320095
4.97340 3.92512 4.00682 0.061946 -0.376549 0.034340
5.95985 3.32028 4.89774 0.459093 -0.082616 0.008809
-----------------------------------------------------------------------------------
total drift: 0.005566 -0.023988 -0.023806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.4878453029 eV
energy without entropy= -58.5159607741 energy(sigma->0) = -58.49721713
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.613 0.901 0.467 1.981
2 0.608 0.882 0.457 1.947
3 0.991 1.976 0.016 2.982
4 1.476 3.741 0.006 5.222
5 1.476 3.740 0.006 5.222
6 1.475 3.747 0.006 5.228
7 1.475 3.749 0.006 5.230
8 1.477 3.738 0.006 5.220
9 1.494 3.631 0.009 5.133
10 1.476 3.749 0.006 5.231
11 1.512 3.544 0.009 5.065
12 1.513 3.528 0.009 5.049
--------------------------------------------------
tot 15.58 36.93 1.00 53.51
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): 200.058
User time (sec): 198.862
System time (sec): 1.196
Elapsed time (sec): 200.528
Maximum memory used (kb): 916448.
Average memory used (kb): N/A
Minor page faults: 207114
Major page faults: 0
Voluntary context switches: 6036