./iterations/neb0_image03_iter54_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 01:59:52
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 0.302 0.747 0.540- 6 1.58 5 1.58 4 1.58 3 1.77
2 0.311 0.414 0.524- 8 1.59 10 1.60 7 1.61 3 1.80 11 2.00
3 0.371 0.584 0.524- 9 1.41 1 1.77 2 1.80
4 0.319 0.820 0.401- 1 1.58
5 0.385 0.821 0.652- 1 1.58
6 0.150 0.739 0.581- 1 1.58
7 0.179 0.460 0.603- 2 1.61
8 0.376 0.309 0.624- 2 1.59
9 0.507 0.614 0.498- 3 1.41
10 0.242 0.352 0.394- 2 1.60
11 0.477 0.385 0.415- 12 1.62 2 2.00
12 0.607 0.327 0.492- 11 1.62
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)
0.301855330 0.746606600 0.540144240
0.311170590 0.414157180 0.523732610
0.371103760 0.584058880 0.523888430
0.318830620 0.820477730 0.401387060
0.385379490 0.821108330 0.651547890
0.149820500 0.739079240 0.581035400
0.178615940 0.460442480 0.603288130
0.375554520 0.308666980 0.623638080
0.506668710 0.614432540 0.497576110
0.241824190 0.351684300 0.393684460
0.476740060 0.385003000 0.414985030
0.606840010 0.327034540 0.492363310
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)
0.30185533 0.74660660 0.54014424
0.31117059 0.41415718 0.52373261
0.37110376 0.58405888 0.52388843
0.31883062 0.82047773 0.40138706
0.38537949 0.82110833 0.65154789
0.14982050 0.73907924 0.58103540
0.17861594 0.46044248 0.60328813
0.37555452 0.30866698 0.62363808
0.50666871 0.61443254 0.49757611
0.24182419 0.35168430 0.39368446
0.47674006 0.38500300 0.41498503
0.60684001 0.32703454 0.49236331
position of ions in cartesian coordinates (Angst):
3.01855330 7.46606600 5.40144240
3.11170590 4.14157180 5.23732610
3.71103760 5.84058880 5.23888430
3.18830620 8.20477730 4.01387060
3.85379490 8.21108330 6.51547890
1.49820500 7.39079240 5.81035400
1.78615940 4.60442480 6.03288130
3.75554520 3.08666980 6.23638080
5.06668710 6.14432540 4.97576110
2.41824190 3.51684300 3.93684460
4.76740060 3.85003000 4.14985030
6.06840010 3.27034540 4.92363310
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2271
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7940128E+03 (-0.2590671E+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 = 1899.57939440
-Hartree energ DENC = -7403.18600238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46126627
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00136519
eigenvalues EBANDS = -450.65439161
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.01277015 eV
energy without entropy = 794.01413534 energy(sigma->0) = 794.01322522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6908898E+03 (-0.6715742E+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 = 1899.57939440
-Hartree energ DENC = -7403.18600238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46126627
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00339422
eigenvalues EBANDS = -1141.54895417
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.12296700 eV
energy without entropy = 103.11957278 energy(sigma->0) = 103.12183560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1625580E+03 (-0.1621147E+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 = 1899.57939440
-Hartree energ DENC = -7403.18600238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46126627
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00997207
eigenvalues EBANDS = -1304.11351794
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43501892 eV
energy without entropy = -59.44499099 energy(sigma->0) = -59.43834294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4606140E+01 (-0.4570979E+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 = 1899.57939440
-Hartree energ DENC = -7403.18600238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46126627
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162754
eigenvalues EBANDS = -1308.72131369
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.04115920 eV
energy without entropy = -64.05278674 energy(sigma->0) = -64.04503504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.9239752E-01 (-0.9224307E-01)
number of electron 76.0000148 magnetization
augmentation part 11.8350307 magnetization
Broyden mixing:
rms(total) = 0.20314E+01 rms(broyden)= 0.20226E+01
rms(prec ) = 0.23358E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7403.18600238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46126627
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1308.81368006
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.13355671 eV
energy without entropy = -64.14515311 energy(sigma->0) = -64.13742218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2477691E+01 (-0.4724795E+01)
number of electron 76.0000110 magnetization
augmentation part 11.5087779 magnetization
Broyden mixing:
rms(total) = 0.17747E+01 rms(broyden)= 0.17670E+01
rms(prec ) = 0.24533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5920
0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7486.51661653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09586853
PAW double counting = 6458.49171377 -6472.48818992
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -1226.56213662
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.65586542 eV
energy without entropy = -61.66746257 energy(sigma->0) = -61.65973114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) : 0.1043152E+01 (-0.6492703E+01)
number of electron 76.0000123 magnetization
augmentation part 11.0666461 magnetization
Broyden mixing:
rms(total) = 0.11197E+01 rms(broyden)= 0.11087E+01
rms(prec ) = 0.13181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
1.3815 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7502.53584529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19963504
PAW double counting = 6948.24659358 -6962.40006743
entropy T*S EENTRO = 0.02360066
eigenvalues EBANDS = -1210.45852795
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.61271320 eV
energy without entropy = -60.63631385 energy(sigma->0) = -60.62058008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7338100E+00 (-0.1038242E+00)
number of electron 76.0000127 magnetization
augmentation part 11.0652460 magnetization
Broyden mixing:
rms(total) = 0.71160E+00 rms(broyden)= 0.71097E+00
rms(prec ) = 0.91311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
0.3723 0.9008 1.7865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7508.19624063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65075386
PAW double counting = 8057.11200270 -8070.22048745
entropy T*S EENTRO = 0.03261636
eigenvalues EBANDS = -1205.56944621
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.87890318 eV
energy without entropy = -59.91151954 energy(sigma->0) = -59.88977530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.6430479E+00 (-0.1530249E+00)
number of electron 76.0000124 magnetization
augmentation part 11.0841304 magnetization
Broyden mixing:
rms(total) = 0.44940E+00 rms(broyden)= 0.44916E+00
rms(prec ) = 0.61297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
1.9826 0.9742 0.3522 0.6388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7510.53845297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90758817
PAW double counting = 8670.17240345 -8682.59807993
entropy T*S EENTRO = 0.01160293
eigenvalues EBANDS = -1203.50281509
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.23585526 eV
energy without entropy = -59.24745819 energy(sigma->0) = -59.23972290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) : 0.1834099E+00 (-0.1282846E+00)
number of electron 76.0000120 magnetization
augmentation part 11.1707216 magnetization
Broyden mixing:
rms(total) = 0.22793E+00 rms(broyden)= 0.22147E+00
rms(prec ) = 0.30374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
2.0249 1.3178 0.3447 0.6929 0.6929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7511.38907019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93870447
PAW double counting = 8831.39520420 -8843.61419327
entropy T*S EENTRO = -0.00421502
eigenvalues EBANDS = -1202.69077379
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05244541 eV
energy without entropy = -59.04823039 energy(sigma->0) = -59.05104040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.8195835E-01 (-0.8341216E-01)
number of electron 76.0000124 magnetization
augmentation part 11.1004713 magnetization
Broyden mixing:
rms(total) = 0.29167E+00 rms(broyden)= 0.28921E+00
rms(prec ) = 0.41821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.4560 1.6439 1.0849 0.3392 0.5848 0.5848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7511.62936022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93107748
PAW double counting = 8847.80679213 -8859.93999850
entropy T*S EENTRO = 0.04364633
eigenvalues EBANDS = -1202.65845917
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13440376 eV
energy without entropy = -59.17805009 energy(sigma->0) = -59.14895254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5621184E-01 (-0.2162277E+00)
number of electron 76.0000115 magnetization
augmentation part 11.2875361 magnetization
Broyden mixing:
rms(total) = 0.81389E+00 rms(broyden)= 0.80701E+00
rms(prec ) = 0.11652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
2.2124 1.8836 1.0220 0.8506 0.5596 0.3603 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7512.30619586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97098239
PAW double counting = 8857.89380724 -8869.97377795
entropy T*S EENTRO = -0.01903248
eigenvalues EBANDS = -1202.06829713
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.19061560 eV
energy without entropy = -59.17158312 energy(sigma->0) = -59.18427144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 977
total energy-change (2. order) : 0.1514098E+00 (-0.3299979E+00)
number of electron 76.0000124 magnetization
augmentation part 11.0983368 magnetization
Broyden mixing:
rms(total) = 0.30177E+00 rms(broyden)= 0.28749E+00
rms(prec ) = 0.41621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
2.4592 1.9957 0.9636 0.9636 0.9118 0.5874 0.3519 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7513.36977306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07800141
PAW double counting = 8853.54204430 -8865.64084707
entropy T*S EENTRO = 0.05028000
eigenvalues EBANDS = -1201.01080957
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.03920580 eV
energy without entropy = -59.08948580 energy(sigma->0) = -59.05596580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 782
total energy-change (2. order) :-0.4643917E-01 (-0.1256930E-01)
number of electron 76.0000123 magnetization
augmentation part 11.1309648 magnetization
Broyden mixing:
rms(total) = 0.89925E-01 rms(broyden)= 0.89893E-01
rms(prec ) = 0.12914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
2.4533 1.9825 1.0180 0.8853 0.8853 0.5714 0.3462 0.2438 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7513.70187887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04069433
PAW double counting = 8849.35243124 -8861.43487279
entropy T*S EENTRO = 0.02378336
eigenvalues EBANDS = -1200.67770044
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08564497 eV
energy without entropy = -59.10942833 energy(sigma->0) = -59.09357276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2378432E-03 (-0.1530004E-02)
number of electron 76.0000122 magnetization
augmentation part 11.1444169 magnetization
Broyden mixing:
rms(total) = 0.12807E-01 rms(broyden)= 0.93588E-02
rms(prec ) = 0.14140E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
2.5057 2.0649 1.2053 0.9222 0.9222 0.8967 0.7339 0.5986 0.3528 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7513.74468412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03948620
PAW double counting = 8848.57402050 -8860.65214114
entropy T*S EENTRO = 0.01211042
eigenvalues EBANDS = -1200.62609718
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08540713 eV
energy without entropy = -59.09751754 energy(sigma->0) = -59.08944393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) :-0.6547820E-02 (-0.8522928E-03)
number of electron 76.0000121 magnetization
augmentation part 11.1560412 magnetization
Broyden mixing:
rms(total) = 0.63951E-01 rms(broyden)= 0.63349E-01
rms(prec ) = 0.91968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
2.6490 2.6490 1.6739 1.0803 0.9121 0.9121 0.8442 0.6781 0.6224 0.3528
0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7513.90969279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03807625
PAW double counting = 8844.52859447 -8856.59635110
entropy T*S EENTRO = 0.00311941
eigenvalues EBANDS = -1200.46759937
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09195495 eV
energy without entropy = -59.09507435 energy(sigma->0) = -59.09299475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.1061724E-02 (-0.4687758E-03)
number of electron 76.0000122 magnetization
augmentation part 11.1477666 magnetization
Broyden mixing:
rms(total) = 0.15821E-01 rms(broyden)= 0.15485E-01
rms(prec ) = 0.22767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.5041 2.2428 1.9161 1.3170 0.9925 0.9925 0.9236 0.9236 0.6209 0.6209
0.3528 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.08449261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03988885
PAW double counting = 8841.24882612 -8853.31006661
entropy T*S EENTRO = 0.00847754
eigenvalues EBANDS = -1200.30542469
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09089322 eV
energy without entropy = -59.09937076 energy(sigma->0) = -59.09371907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.2204013E-02 (-0.1708197E-03)
number of electron 76.0000122 magnetization
augmentation part 11.1527194 magnetization
Broyden mixing:
rms(total) = 0.45189E-01 rms(broyden)= 0.45125E-01
rms(prec ) = 0.65433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
2.5766 2.5766 1.8230 1.4275 1.1031 1.1031 0.9027 0.9027 0.8929 0.6268
0.6268 0.3528 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.14418744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03896029
PAW double counting = 8842.82570012 -8854.88585227
entropy T*S EENTRO = 0.00485357
eigenvalues EBANDS = -1200.24446969
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09309724 eV
energy without entropy = -59.09795081 energy(sigma->0) = -59.09471509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.8752036E-03 (-0.3305956E-03)
number of electron 76.0000122 magnetization
augmentation part 11.1456029 magnetization
Broyden mixing:
rms(total) = 0.50819E-02 rms(broyden)= 0.32517E-02
rms(prec ) = 0.48652E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
3.0976 2.5660 1.9600 1.4632 1.4632 0.9776 0.9776 0.9231 0.9231 0.9356
0.6149 0.6149 0.3528 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.20999742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03979586
PAW double counting = 8843.30381654 -8855.36565122
entropy T*S EENTRO = 0.01029198
eigenvalues EBANDS = -1200.18237595
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09222203 eV
energy without entropy = -59.10251401 energy(sigma->0) = -59.09565269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1408528E-02 (-0.7587719E-05)
number of electron 76.0000122 magnetization
augmentation part 11.1453480 magnetization
Broyden mixing:
rms(total) = 0.18791E-02 rms(broyden)= 0.16503E-02
rms(prec ) = 0.26336E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
3.8529 2.5510 1.9436 1.9436 1.3174 1.3174 1.0014 1.0014 0.8671 0.8671
0.8691 0.3528 0.6180 0.6180 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.28574702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04036346
PAW double counting = 8843.20000831 -8855.26333463
entropy T*S EENTRO = 0.01045168
eigenvalues EBANDS = -1200.10727056
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09363056 eV
energy without entropy = -59.10408224 energy(sigma->0) = -59.09711445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.2429126E-03 (-0.7541635E-05)
number of electron 76.0000122 magnetization
augmentation part 11.1444278 magnetization
Broyden mixing:
rms(total) = 0.43227E-02 rms(broyden)= 0.42510E-02
rms(prec ) = 0.61111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
5.2161 2.3484 2.1326 2.1326 1.5015 1.1971 1.1971 0.9303 0.9303 0.9980
0.8813 0.8813 0.6174 0.6174 0.3528 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.30605875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03965999
PAW double counting = 8843.15569650 -8855.21989381
entropy T*S EENTRO = 0.01123423
eigenvalues EBANDS = -1200.08640983
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09387347 eV
energy without entropy = -59.10510770 energy(sigma->0) = -59.09761822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.7618473E-04 (-0.5455475E-05)
number of electron 76.0000122 magnetization
augmentation part 11.1452793 magnetization
Broyden mixing:
rms(total) = 0.10112E-02 rms(broyden)= 0.93893E-03
rms(prec ) = 0.14258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
6.1232 2.7003 2.7003 2.0344 2.0344 1.0737 1.0737 1.1101 1.1101 0.9620
0.9620 0.2379 0.3528 0.8665 0.8665 0.6169 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.31531936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03951768
PAW double counting = 8843.26644628 -8855.33093633
entropy T*S EENTRO = 0.01055998
eigenvalues EBANDS = -1200.07611610
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09394966 eV
energy without entropy = -59.10450964 energy(sigma->0) = -59.09746965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.6495620E-04 (-0.7316671E-06)
number of electron 76.0000122 magnetization
augmentation part 11.1454727 magnetization
Broyden mixing:
rms(total) = 0.21272E-02 rms(broyden)= 0.21186E-02
rms(prec ) = 0.30573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
6.8165 2.8712 2.4319 2.1523 1.8051 1.3874 1.1696 1.1696 0.2379 0.3528
0.9685 0.9685 0.6168 0.6168 1.0432 0.8807 0.8807 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.31530126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03923001
PAW double counting = 8843.47465634 -8855.53923053
entropy T*S EENTRO = 0.01040747
eigenvalues EBANDS = -1200.07567483
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09401461 eV
energy without entropy = -59.10442209 energy(sigma->0) = -59.09748377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1515251E-04 (-0.4883831E-06)
number of electron 76.0000122 magnetization
augmentation part 11.1452388 magnetization
Broyden mixing:
rms(total) = 0.72618E-03 rms(broyden)= 0.71827E-03
rms(prec ) = 0.10379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
7.3344 3.3007 2.5514 2.2790 1.9635 1.9635 0.2379 0.3528 0.9853 0.9853
1.1305 1.1305 1.1058 1.1058 0.6168 0.6168 0.8908 0.8908 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.31586160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03917211
PAW double counting = 8843.35744726 -8855.42197277
entropy T*S EENTRO = 0.01058313
eigenvalues EBANDS = -1200.07529608
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09402977 eV
energy without entropy = -59.10461289 energy(sigma->0) = -59.09755747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1666858E-04 (-0.4341445E-06)
number of electron 76.0000122 magnetization
augmentation part 11.1450180 magnetization
Broyden mixing:
rms(total) = 0.64075E-03 rms(broyden)= 0.62100E-03
rms(prec ) = 0.89564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5917
7.5465 3.6924 2.3869 2.1567 2.1567 2.0996 1.1528 1.1528 1.1456 1.1456
0.9775 0.9775 0.2379 0.3528 0.8769 0.8769 0.9117 0.6168 0.6168 0.7540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.31630751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03918320
PAW double counting = 8843.30594479 -8855.37040605
entropy T*S EENTRO = 0.01075496
eigenvalues EBANDS = -1200.07511401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09404643 eV
energy without entropy = -59.10480140 energy(sigma->0) = -59.09763142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.3649408E-05 (-0.3415281E-07)
number of electron 76.0000122 magnetization
augmentation part 11.1450180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1899.57939440
-Hartree energ DENC = -7514.31660247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03919201
PAW double counting = 8843.33268900 -8855.39713779
entropy T*S EENTRO = 0.01073348
eigenvalues EBANDS = -1200.07482250
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09405008 eV
energy without entropy = -59.10478357 energy(sigma->0) = -59.09762791
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.2426 2 -95.8714 3 -76.3069 4 -86.1238 5 -86.1189
6 -86.1697 7 -85.1068 8 -85.3888 9 -87.1716 10 -85.5401
11 -87.1480 12 -85.9812
E-fermi : -7.0938 XC(G=0): -2.1786 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7433 2.00000
2 -31.0830 2.00000
3 -30.7840 2.00000
4 -30.1375 2.00000
5 -30.0972 2.00000
6 -29.9941 2.00000
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14 -13.2140 2.00000
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18 -12.1914 2.00000
19 -11.9627 2.00000
20 -11.7130 2.00000
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39 -6.9390 0.03385
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41 -0.7879 0.00000
42 0.7046 0.00000
43 0.9395 0.00000
44 1.2378 0.00000
45 1.3981 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -31.0843 2.00000
3 -30.7853 2.00000
4 -30.1388 2.00000
5 -30.0985 2.00000
6 -29.9955 2.00000
7 -29.4625 2.00000
8 -29.0685 2.00000
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10 -21.1566 2.00000
11 -15.2063 2.00000
12 -14.5078 2.00000
13 -13.7054 2.00000
14 -13.2147 2.00000
15 -12.9616 2.00000
16 -12.5412 2.00000
17 -12.3740 2.00000
18 -12.1925 2.00000
19 -11.9639 2.00000
20 -11.7142 2.00000
21 -11.2589 2.00000
22 -11.0752 2.00000
23 -11.0164 2.00000
24 -10.9952 2.00000
25 -10.7753 2.00000
26 -10.5343 2.00000
27 -10.4432 2.00000
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29 -10.2585 2.00000
30 -9.9792 2.00000
31 -9.8774 2.00000
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34 -9.1639 2.00000
35 -9.0532 2.00000
36 -8.7544 2.00000
37 -8.6106 2.00000
38 -7.2478 1.96391
39 -6.9412 0.04011
40 -2.2748 -0.00000
41 -0.7413 0.00000
42 0.6999 0.00000
43 0.8374 0.00000
44 1.2537 0.00000
45 1.3407 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7445 2.00000
2 -31.0844 2.00000
3 -30.7850 2.00000
4 -30.1389 2.00000
5 -30.0987 2.00000
6 -29.9955 2.00000
7 -29.4626 2.00000
8 -29.0682 2.00000
9 -27.5386 2.00000
10 -21.1565 2.00000
11 -15.2067 2.00000
12 -14.5076 2.00000
13 -13.7051 2.00000
14 -13.2149 2.00000
15 -12.9615 2.00000
16 -12.5407 2.00000
17 -12.3743 2.00000
18 -12.1924 2.00000
19 -11.9646 2.00000
20 -11.7140 2.00000
21 -11.2567 2.00000
22 -11.0754 2.00000
23 -11.0171 2.00000
24 -10.9949 2.00000
25 -10.7762 2.00000
26 -10.5322 2.00000
27 -10.4457 2.00000
28 -10.3804 2.00000
29 -10.2575 2.00000
30 -9.9795 2.00000
31 -9.8776 2.00000
32 -9.8176 2.00000
33 -9.3601 2.00000
34 -9.1640 2.00000
35 -9.0534 2.00000
36 -8.7544 2.00000
37 -8.6107 2.00000
38 -7.2474 1.96272
39 -6.9416 0.04124
40 -2.2683 -0.00000
41 -0.6172 0.00000
42 0.1189 0.00000
43 1.1080 0.00000
44 1.3523 0.00000
45 1.5548 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.7445 2.00000
2 -31.0845 2.00000
3 -30.7851 2.00000
4 -30.1387 2.00000
5 -30.0988 2.00000
6 -29.9956 2.00000
7 -29.4623 2.00000
8 -29.0685 2.00000
9 -27.5385 2.00000
10 -21.1565 2.00000
11 -15.2063 2.00000
12 -14.5078 2.00000
13 -13.7052 2.00000
14 -13.2151 2.00000
15 -12.9616 2.00000
16 -12.5415 2.00000
17 -12.3741 2.00000
18 -12.1923 2.00000
19 -11.9639 2.00000
20 -11.7145 2.00000
21 -11.2594 2.00000
22 -11.0751 2.00000
23 -11.0162 2.00000
24 -10.9951 2.00000
25 -10.7756 2.00000
26 -10.5342 2.00000
27 -10.4432 2.00000
28 -10.3796 2.00000
29 -10.2587 2.00000
30 -9.9797 2.00000
31 -9.8771 2.00000
32 -9.8174 2.00000
33 -9.3595 2.00000
34 -9.1643 2.00000
35 -9.0530 2.00000
36 -8.7545 2.00000
37 -8.6101 2.00000
38 -7.2474 1.96278
39 -6.9412 0.04014
40 -2.2688 -0.00000
41 -0.7363 0.00000
42 0.6465 0.00000
43 0.7709 0.00000
44 1.1833 0.00000
45 1.5207 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.7444 2.00000
2 -31.0841 2.00000
3 -30.7850 2.00000
4 -30.1388 2.00000
5 -30.0985 2.00000
6 -29.9954 2.00000
7 -29.4623 2.00000
8 -29.0686 2.00000
9 -27.5386 2.00000
10 -21.1565 2.00000
11 -15.2067 2.00000
12 -14.5074 2.00000
13 -13.7053 2.00000
14 -13.2149 2.00000
15 -12.9616 2.00000
16 -12.5407 2.00000
17 -12.3742 2.00000
18 -12.1925 2.00000
19 -11.9648 2.00000
20 -11.7138 2.00000
21 -11.2565 2.00000
22 -11.0750 2.00000
23 -11.0171 2.00000
24 -10.9949 2.00000
25 -10.7764 2.00000
26 -10.5319 2.00000
27 -10.4455 2.00000
28 -10.3802 2.00000
29 -10.2574 2.00000
30 -9.9796 2.00000
31 -9.8775 2.00000
32 -9.8175 2.00000
33 -9.3601 2.00000
34 -9.1640 2.00000
35 -9.0533 2.00000
36 -8.7543 2.00000
37 -8.6106 2.00000
38 -7.2469 1.96129
39 -6.9408 0.03895
40 -2.2737 -0.00000
41 -0.5795 0.00000
42 0.2090 0.00000
43 1.0645 0.00000
44 1.1605 0.00000
45 1.3875 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.7444 2.00000
2 -31.0845 2.00000
3 -30.7852 2.00000
4 -30.1389 2.00000
5 -30.0983 2.00000
6 -29.9954 2.00000
7 -29.4623 2.00000
8 -29.0684 2.00000
9 -27.5383 2.00000
10 -21.1565 2.00000
11 -15.2066 2.00000
12 -14.5075 2.00000
13 -13.7052 2.00000
14 -13.2148 2.00000
15 -12.9614 2.00000
16 -12.5410 2.00000
17 -12.3741 2.00000
18 -12.1925 2.00000
19 -11.9641 2.00000
20 -11.7139 2.00000
21 -11.2569 2.00000
22 -11.0753 2.00000
23 -11.0172 2.00000
24 -10.9950 2.00000
25 -10.7761 2.00000
26 -10.5322 2.00000
27 -10.4455 2.00000
28 -10.3804 2.00000
29 -10.2575 2.00000
30 -9.9795 2.00000
31 -9.8776 2.00000
32 -9.8176 2.00000
33 -9.3602 2.00000
34 -9.1640 2.00000
35 -9.0533 2.00000
36 -8.7539 2.00000
37 -8.6105 2.00000
38 -7.2469 1.96144
39 -6.9417 0.04156
40 -2.2684 -0.00000
41 -0.5727 0.00000
42 0.2043 0.00000
43 0.8722 0.00000
44 1.1465 0.00000
45 1.3590 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.7444 2.00000
2 -31.0843 2.00000
3 -30.7851 2.00000
4 -30.1387 2.00000
5 -30.0986 2.00000
6 -29.9954 2.00000
7 -29.4624 2.00000
8 -29.0684 2.00000
9 -27.5384 2.00000
10 -21.1565 2.00000
11 -15.2063 2.00000
12 -14.5078 2.00000
13 -13.7052 2.00000
14 -13.2149 2.00000
15 -12.9616 2.00000
16 -12.5414 2.00000
17 -12.3739 2.00000
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19 -11.9635 2.00000
20 -11.7145 2.00000
21 -11.2592 2.00000
22 -11.0748 2.00000
23 -11.0164 2.00000
24 -10.9954 2.00000
25 -10.7753 2.00000
26 -10.5340 2.00000
27 -10.4431 2.00000
28 -10.3797 2.00000
29 -10.2587 2.00000
30 -9.9793 2.00000
31 -9.8771 2.00000
32 -9.8175 2.00000
33 -9.3593 2.00000
34 -9.1643 2.00000
35 -9.0532 2.00000
36 -8.7543 2.00000
37 -8.6102 2.00000
38 -7.2471 1.96188
39 -6.9412 0.03996
40 -2.2742 -0.00000
41 -0.6958 0.00000
42 0.7642 0.00000
43 0.8178 0.00000
44 1.0252 0.00000
45 1.3576 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.7435 2.00000
2 -31.0832 2.00000
3 -30.7841 2.00000
4 -30.1378 2.00000
5 -30.0974 2.00000
6 -29.9945 2.00000
7 -29.4613 2.00000
8 -29.0673 2.00000
9 -27.5373 2.00000
10 -21.1562 2.00000
11 -15.2062 2.00000
12 -14.5070 2.00000
13 -13.7044 2.00000
14 -13.2141 2.00000
15 -12.9608 2.00000
16 -12.5403 2.00000
17 -12.3732 2.00000
18 -12.1918 2.00000
19 -11.9636 2.00000
20 -11.7131 2.00000
21 -11.2560 2.00000
22 -11.0743 2.00000
23 -11.0162 2.00000
24 -10.9939 2.00000
25 -10.7748 2.00000
26 -10.5311 2.00000
27 -10.4445 2.00000
28 -10.3791 2.00000
29 -10.2567 2.00000
30 -9.9781 2.00000
31 -9.8766 2.00000
32 -9.8164 2.00000
33 -9.3589 2.00000
34 -9.1628 2.00000
35 -9.0520 2.00000
36 -8.7529 2.00000
37 -8.6090 2.00000
38 -7.2452 1.95647
39 -6.9394 0.03499
40 -2.2716 -0.00000
41 -0.5398 0.00000
42 0.2808 0.00000
43 0.9934 0.00000
44 1.2678 0.00000
45 1.2886 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
19.909 27.785 0.002 -0.000 0.000 0.003 -0.000 0.000
27.785 38.784 0.003 -0.000 0.000 0.005 -0.000 0.000
0.002 0.003 4.385 -0.000 0.001 8.184 -0.000 0.002
-0.000 -0.000 -0.000 4.388 -0.000 -0.000 8.189 -0.000
0.000 0.000 0.001 -0.000 4.389 0.002 -0.000 8.191
0.003 0.005 8.184 -0.000 0.002 15.282 -0.001 0.003
-0.000 -0.000 -0.000 8.189 -0.000 -0.001 15.291 -0.000
0.000 0.000 0.002 -0.000 8.191 0.003 -0.000 15.294
total augmentation occupancy for first ion, spin component: 1
12.952 -6.992 1.156 0.143 -0.401 -0.517 -0.063 0.183
-6.992 3.986 -0.803 -0.097 0.279 0.346 0.041 -0.123
1.156 -0.803 5.137 -0.114 0.446 -1.628 0.053 -0.204
0.143 -0.097 -0.114 6.426 0.023 0.052 -2.207 -0.010
-0.401 0.279 0.446 0.023 6.351 -0.205 -0.010 -2.177
-0.517 0.346 -1.628 0.052 -0.205 0.540 -0.023 0.091
-0.063 0.041 0.053 -2.207 -0.010 -0.023 0.793 0.004
0.183 -0.123 -0.204 -0.010 -2.177 0.091 0.004 0.780
------------------------ 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 997.34508 2220.59258 -1318.36331 -330.67106 119.71148 -281.18701
Hartree 2673.07348 4076.36218 764.88367 -268.30505 115.47540 -243.79991
E(xc) -407.00921 -407.94133 -408.15421 0.00933 0.02761 -0.30315
Local -4715.32657 -7418.29634 -551.20742 592.26320 -244.09304 535.34477
n-local -300.90238 -309.67608 -309.11838 -2.22931 -1.81237 4.49354
augment 144.03478 156.01108 152.15934 1.85278 1.91734 -3.07730
Kinetic 1577.77269 1650.69299 1638.68792 7.02864 8.77223 -11.84343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9334875 -12.1762712 -11.0337433 -0.0514785 -0.0013447 -0.3724867
in kB -17.5173857 -19.5085457 -17.6780134 -0.0824777 -0.0021544 -0.5967897
external PRESSURE = -18.2346483 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
-----------------------------------------------------------------------------------------------
0.342E+02 -.564E+02 -.856E+01 -.345E+02 0.566E+02 0.869E+01 0.268E+00 -.424E+00 -.135E+00 -.153E-02 0.329E-02 0.127E-03
0.337E+02 0.261E+02 -.444E+01 -.391E+02 -.271E+02 0.802E+01 0.526E+01 0.910E+00 -.329E+01 0.152E-02 -.472E-02 -.182E-02
0.723E+02 -.230E+02 -.320E+02 -.869E+02 0.171E+02 0.379E+02 0.146E+02 0.593E+01 -.591E+01 0.141E-03 -.304E-02 -.151E-02
0.168E+02 -.235E+03 0.344E+03 -.113E+02 0.259E+03 -.388E+03 -.547E+01 -.238E+02 0.445E+02 -.399E-03 0.393E-02 -.196E-02
-.153E+03 -.238E+03 -.311E+03 0.180E+03 0.262E+03 0.347E+03 -.270E+02 -.242E+02 -.360E+02 0.498E-03 0.412E-02 0.167E-02
0.386E+03 -.123E+03 -.109E+03 -.436E+03 0.120E+03 0.123E+03 0.498E+02 0.266E+01 -.137E+02 -.311E-02 0.170E-02 0.540E-03
0.376E+03 0.428E+02 -.234E+03 -.415E+03 -.316E+02 0.257E+03 0.385E+02 -.112E+02 -.230E+02 -.321E-02 -.358E-02 0.528E-03
-.474E+02 0.292E+03 -.343E+03 0.672E+02 -.325E+03 0.375E+03 -.199E+02 0.331E+02 -.312E+02 0.407E-02 -.254E-02 -.301E-02
-.453E+03 -.168E+03 0.613E+02 0.499E+03 0.176E+03 -.701E+02 -.461E+02 -.756E+01 0.878E+01 0.101E-01 -.286E-02 -.326E-02
0.265E+03 0.196E+03 0.345E+03 -.287E+03 -.215E+03 -.383E+03 0.218E+02 0.191E+02 0.385E+02 0.270E-02 -.271E-02 -.140E-02
-.117E+03 0.848E+02 0.361E+03 0.119E+03 -.830E+02 -.382E+03 -.201E+01 -.189E+01 0.209E+02 0.118E-01 -.938E-02 0.397E-02
-.430E+03 0.202E+03 -.604E+02 0.445E+03 -.209E+03 0.684E+02 -.147E+02 0.704E+01 -.817E+01 -.536E-02 0.975E-03 -.479E-02
-----------------------------------------------------------------------------------------------
-.150E+02 0.243E+00 0.875E+01 0.568E-13 0.000E+00 0.284E-13 0.150E+02 -.224E+00 -.876E+01 0.172E-01 -.148E-01 -.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01855 7.46607 5.40144 -0.044035 -0.168468 -0.003364
3.11171 4.14157 5.23733 -0.088214 -0.159985 0.292188
3.71104 5.84059 5.23888 0.074270 -0.015861 -0.041581
3.18831 8.20478 4.01387 -0.018921 0.046176 0.025568
3.85379 8.21108 6.51548 -0.015792 0.053571 0.003368
1.49820 7.39079 5.81035 0.038741 0.000807 -0.066307
1.78616 4.60442 6.03288 -0.039685 0.088083 0.022575
3.75555 3.08667 6.23638 -0.126700 0.110739 0.078576
5.06669 6.14433 4.97576 0.024979 -0.074532 0.060853
2.41824 3.51684 3.93684 0.246400 0.096749 -0.076594
4.76740 3.85003 4.14985 0.068081 -0.111994 -0.097398
6.06840 3.27035 4.92363 -0.119123 0.134716 -0.197884
-----------------------------------------------------------------------------------
total drift: 0.022012 0.004113 -0.018439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.0940500835 eV
energy without entropy= -59.1047835656 energy(sigma->0) = -59.09762791
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.950 0.506 2.080
2 0.603 0.906 0.487 1.995
3 1.000 2.021 0.022 3.043
4 1.476 3.747 0.006 5.229
5 1.476 3.747 0.006 5.229
6 1.476 3.746 0.006 5.229
7 1.474 3.751 0.006 5.230
8 1.475 3.750 0.006 5.232
9 1.495 3.634 0.012 5.141
10 1.476 3.742 0.006 5.224
11 1.504 3.574 0.005 5.083
12 1.511 3.517 0.004 5.032
--------------------------------------------------
tot 15.59 37.08 1.07 53.75
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 196.845
User time (sec): 195.905
System time (sec): 0.940
Elapsed time (sec): 197.012
Maximum memory used (kb): 914600.
Average memory used (kb): N/A
Minor page faults: 166518
Major page faults: 0
Voluntary context switches: 3278