./iterations/neb0_image03_iter60_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 02:20:58
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 0.745 0.540- 6 1.57 4 1.59 5 1.59 3 1.77
2 0.312 0.413 0.524- 8 1.58 10 1.60 7 1.61 3 1.81 11 1.99
3 0.372 0.584 0.523- 9 1.41 1 1.77 2 1.81
4 0.318 0.820 0.401- 1 1.59
5 0.385 0.821 0.652- 1 1.59
6 0.150 0.740 0.580- 1 1.57
7 0.179 0.462 0.602- 2 1.61
8 0.375 0.310 0.625- 2 1.58
9 0.508 0.613 0.500- 3 1.41
10 0.242 0.353 0.394- 2 1.60
11 0.475 0.384 0.415- 12 1.63 2 1.99
12 0.608 0.327 0.491- 11 1.63
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)
0.301617250 0.745203320 0.539826040
0.311787170 0.413350090 0.524277560
0.372411660 0.583724160 0.523359470
0.318024710 0.820452990 0.401257040
0.384525790 0.820884010 0.651813460
0.149609860 0.739843680 0.580327730
0.179435430 0.461623020 0.602382750
0.374547850 0.309908220 0.625481930
0.507797220 0.613496470 0.499533320
0.241576500 0.353290100 0.393581780
0.475430630 0.383702460 0.414542320
0.607639670 0.327273260 0.490887330
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)
0.30161725 0.74520332 0.53982604
0.31178717 0.41335009 0.52427756
0.37241166 0.58372416 0.52335947
0.31802471 0.82045299 0.40125704
0.38452579 0.82088401 0.65181346
0.14960986 0.73984368 0.58032773
0.17943543 0.46162302 0.60238275
0.37454785 0.30990822 0.62548193
0.50779722 0.61349647 0.49953332
0.24157650 0.35329010 0.39358178
0.47543063 0.38370246 0.41454232
0.60763967 0.32727326 0.49088733
position of ions in cartesian coordinates (Angst):
3.01617250 7.45203320 5.39826040
3.11787170 4.13350090 5.24277560
3.72411660 5.83724160 5.23359470
3.18024710 8.20452990 4.01257040
3.84525790 8.20884010 6.51813460
1.49609860 7.39843680 5.80327730
1.79435430 4.61623020 6.02382750
3.74547850 3.09908220 6.25481930
5.07797220 6.13496470 4.99533320
2.41576500 3.53290100 3.93581780
4.75430630 3.83702460 4.14542320
6.07639670 3.27273260 4.90887330
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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 4057 (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) : 0.7942198E+03 (-0.2591198E+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 = 1901.48504970
-Hartree energ DENC = -7404.43203454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49371513
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00057783
eigenvalues EBANDS = -451.14133701
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.21983976 eV
energy without entropy = 794.21926193 energy(sigma->0) = 794.21964715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6922902E+03 (-0.6729584E+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 = 1901.48504970
-Hartree energ DENC = -7404.43203454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49371513
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00167520
eigenvalues EBANDS = -1143.43261173
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.92966241 eV
energy without entropy = 101.92798721 energy(sigma->0) = 101.92910401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.1614336E+03 (-0.1609877E+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 = 1901.48504970
-Hartree energ DENC = -7404.43203454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49371513
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01045476
eigenvalues EBANDS = -1304.87502050
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50396679 eV
energy without entropy = -59.51442155 energy(sigma->0) = -59.50745171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4503690E+01 (-0.4466454E+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 = 1901.48504970
-Hartree energ DENC = -7404.43203454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49371513
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162087
eigenvalues EBANDS = -1309.37987648
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.00765666 eV
energy without entropy = -64.01927753 energy(sigma->0) = -64.01153028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.9907125E-01 (-0.9890673E-01)
number of electron 76.0000273 magnetization
augmentation part 11.8376196 magnetization
Broyden mixing:
rms(total) = 0.20339E+01 rms(broyden)= 0.20250E+01
rms(prec ) = 0.23378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7404.43203454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49371513
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1309.47892328
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.10672791 eV
energy without entropy = -64.11832434 energy(sigma->0) = -64.11059339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2308034E+01 (-0.4896928E+01)
number of electron 76.0000229 magnetization
augmentation part 11.5104441 magnetization
Broyden mixing:
rms(total) = 0.17735E+01 rms(broyden)= 0.17657E+01
rms(prec ) = 0.24491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5934
0.5934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7487.87259307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13254142
PAW double counting = 6463.46551841 -6477.46979934
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -1227.28351185
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.79869378 eV
energy without entropy = -61.81029095 energy(sigma->0) = -61.80255950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.1203423E+01 (-0.6308226E+01)
number of electron 76.0000247 magnetization
augmentation part 11.0692065 magnetization
Broyden mixing:
rms(total) = 0.11214E+01 rms(broyden)= 0.11102E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
1.3825 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7503.78469578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23733258
PAW double counting = 6957.00395903 -6971.16456793
entropy T*S EENTRO = 0.02370806
eigenvalues EBANDS = -1211.12855979
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.59527035 eV
energy without entropy = -60.61897841 energy(sigma->0) = -60.60317304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7394932E+00 (-0.1077841E+00)
number of electron 76.0000251 magnetization
augmentation part 11.0731146 magnetization
Broyden mixing:
rms(total) = 0.69342E+00 rms(broyden)= 0.69269E+00
rms(prec ) = 0.87831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
0.3705 0.8883 1.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7509.52174712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69349659
PAW double counting = 8068.59442458 -8081.71351384
entropy T*S EENTRO = 0.03059728
eigenvalues EBANDS = -1206.15658816
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85577719 eV
energy without entropy = -59.88637447 energy(sigma->0) = -59.86597628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5783667E+00 (-0.1013343E+00)
number of electron 76.0000245 magnetization
augmentation part 11.0852159 magnetization
Broyden mixing:
rms(total) = 0.47095E+00 rms(broyden)= 0.47072E+00
rms(prec ) = 0.64710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
1.9934 0.9782 0.3489 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7511.76964951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95450473
PAW double counting = 8685.70381772 -8698.15224707
entropy T*S EENTRO = 0.01159795
eigenvalues EBANDS = -1204.24298773
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.27741044 eV
energy without entropy = -59.28900839 energy(sigma->0) = -59.28127642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2201492E+00 (-0.1336402E+00)
number of electron 76.0000244 magnetization
augmentation part 11.1698867 magnetization
Broyden mixing:
rms(total) = 0.20967E+00 rms(broyden)= 0.20261E+00
rms(prec ) = 0.27444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
2.0068 1.3039 0.3415 0.7151 0.6388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7512.70554005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98941125
PAW double counting = 8855.61572518 -8867.85361261
entropy T*S EENTRO = -0.00342859
eigenvalues EBANDS = -1203.31736992
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05726125 eV
energy without entropy = -59.05383266 energy(sigma->0) = -59.05611839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.6667851E-01 (-0.5603232E-01)
number of electron 76.0000249 magnetization
augmentation part 11.1060261 magnetization
Broyden mixing:
rms(total) = 0.26704E+00 rms(broyden)= 0.26481E+00
rms(prec ) = 0.38496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
2.3430 1.6122 1.0812 0.3372 0.5855 0.5855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7512.83734137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97281173
PAW double counting = 8864.83070709 -8876.98571579
entropy T*S EENTRO = 0.04818375
eigenvalues EBANDS = -1203.37013865
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.12393976 eV
energy without entropy = -59.17212351 energy(sigma->0) = -59.14000101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1259224E+00 (-0.2700478E+00)
number of electron 76.0000233 magnetization
augmentation part 11.3149925 magnetization
Broyden mixing:
rms(total) = 0.95909E+00 rms(broyden)= 0.95144E+00
rms(prec ) = 0.13729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
2.0961 1.9827 1.0419 0.8529 0.5604 0.3504 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7513.37790277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00312488
PAW double counting = 8873.28832401 -8885.39158141
entropy T*S EENTRO = -0.00824010
eigenvalues EBANDS = -1202.98114029
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24986220 eV
energy without entropy = -59.24162210 energy(sigma->0) = -59.24711550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.2409118E+00 (-0.3847871E+00)
number of electron 76.0000249 magnetization
augmentation part 11.1034219 magnetization
Broyden mixing:
rms(total) = 0.29266E+00 rms(broyden)= 0.27358E+00
rms(prec ) = 0.39665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
2.4350 2.0328 1.0286 1.0286 0.8466 0.5824 0.3474 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7514.56769157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13746697
PAW double counting = 8869.88213430 -8881.99591761
entropy T*S EENTRO = 0.04864095
eigenvalues EBANDS = -1201.73113694
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.00895040 eV
energy without entropy = -59.05759135 energy(sigma->0) = -59.02516405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) :-0.8780721E-01 (-0.1010209E-01)
number of electron 76.0000247 magnetization
augmentation part 11.1339185 magnetization
Broyden mixing:
rms(total) = 0.91575E-01 rms(broyden)= 0.91546E-01
rms(prec ) = 0.13127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
2.4142 2.0250 1.0262 0.9043 0.9043 0.5627 0.3503 0.3795 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7514.93650954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08446541
PAW double counting = 8867.97643930 -8880.07248698
entropy T*S EENTRO = 0.02214791
eigenvalues EBANDS = -1201.38836719
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09675761 eV
energy without entropy = -59.11890552 energy(sigma->0) = -59.10414025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2725400E-02 (-0.1617041E-02)
number of electron 76.0000245 magnetization
augmentation part 11.1480061 magnetization
Broyden mixing:
rms(total) = 0.12065E-01 rms(broyden)= 0.84041E-02
rms(prec ) = 0.12539E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
2.5385 2.0425 0.8948 0.8948 1.1496 0.9083 0.7617 0.5881 0.3478 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7514.98384455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08497082
PAW double counting = 8867.17305735 -8879.26492907
entropy T*S EENTRO = 0.01000635
eigenvalues EBANDS = -1201.33084660
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09403221 eV
energy without entropy = -59.10403856 energy(sigma->0) = -59.09736766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.5431444E-02 (-0.3781167E-03)
number of electron 76.0000245 magnetization
augmentation part 11.1557396 magnetization
Broyden mixing:
rms(total) = 0.42912E-01 rms(broyden)= 0.42446E-01
rms(prec ) = 0.61895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.5407 2.5407 1.5560 0.9981 0.9981 1.0229 0.8428 0.7564 0.5931 0.3478
0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.10485478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08413175
PAW double counting = 8865.34046556 -8877.42069880
entropy T*S EENTRO = 0.00402003
eigenvalues EBANDS = -1201.22008089
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09946365 eV
energy without entropy = -59.10348368 energy(sigma->0) = -59.10080366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.3659612E-03 (-0.1887397E-03)
number of electron 76.0000245 magnetization
augmentation part 11.1506449 magnetization
Broyden mixing:
rms(total) = 0.13889E-01 rms(broyden)= 0.13773E-01
rms(prec ) = 0.20385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.3849 2.3849 1.9435 1.2255 1.0515 1.0515 0.8809 0.8809 0.6526 0.6068
0.3478 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.25603359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08516490
PAW double counting = 8861.80023531 -8873.87361744
entropy T*S EENTRO = 0.00698621
eigenvalues EBANDS = -1201.08011847
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09982961 eV
energy without entropy = -59.10681582 energy(sigma->0) = -59.10215835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1471528E-02 (-0.1920544E-03)
number of electron 76.0000245 magnetization
augmentation part 11.1558832 magnetization
Broyden mixing:
rms(total) = 0.45570E-01 rms(broyden)= 0.45475E-01
rms(prec ) = 0.65940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1390
2.4863 2.4863 1.8927 1.3269 1.0864 1.0864 0.8850 0.8850 0.8245 0.6893
0.6024 0.3478 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.30125196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08393439
PAW double counting = 8862.80748452 -8874.87987003
entropy T*S EENTRO = 0.00324125
eigenvalues EBANDS = -1201.03239279
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10130114 eV
energy without entropy = -59.10454239 energy(sigma->0) = -59.10238156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.9967887E-03 (-0.2979353E-03)
number of electron 76.0000245 magnetization
augmentation part 11.1491058 magnetization
Broyden mixing:
rms(total) = 0.65844E-02 rms(broyden)= 0.54906E-02
rms(prec ) = 0.80639E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
2.7086 2.7086 1.8953 1.4832 1.4832 1.0311 1.0311 0.9261 0.8991 0.8991
0.6210 0.6210 0.3478 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.35601511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08512789
PAW double counting = 8863.03808660 -8875.11175451
entropy T*S EENTRO = 0.00825353
eigenvalues EBANDS = -1200.98155623
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10030435 eV
energy without entropy = -59.10855788 energy(sigma->0) = -59.10305553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1339124E-02 (-0.8070396E-05)
number of electron 76.0000245 magnetization
augmentation part 11.1486141 magnetization
Broyden mixing:
rms(total) = 0.27359E-02 rms(broyden)= 0.25468E-02
rms(prec ) = 0.38868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
3.6855 2.5347 1.7623 1.7623 1.3951 1.3951 1.0126 1.0126 0.8698 0.8698
0.8398 0.3478 0.6410 0.6128 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.42255315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08552907
PAW double counting = 8863.12839150 -8875.20383778
entropy T*S EENTRO = 0.00864687
eigenvalues EBANDS = -1200.91537346
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10164348 eV
energy without entropy = -59.11029034 energy(sigma->0) = -59.10452577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.2680903E-03 (-0.1152332E-04)
number of electron 76.0000245 magnetization
augmentation part 11.1474171 magnetization
Broyden mixing:
rms(total) = 0.50606E-02 rms(broyden)= 0.49647E-02
rms(prec ) = 0.71351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
4.8786 2.3520 2.1333 2.1333 1.5648 1.1740 1.1740 1.0882 0.9352 0.9352
0.3478 0.8362 0.8362 0.6196 0.6302 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.44170843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08494664
PAW double counting = 8863.04460403 -8875.12071358
entropy T*S EENTRO = 0.00960404
eigenvalues EBANDS = -1200.89619774
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10191157 eV
energy without entropy = -59.11151560 energy(sigma->0) = -59.10511291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.9190800E-04 (-0.9332795E-05)
number of electron 76.0000245 magnetization
augmentation part 11.1485455 magnetization
Broyden mixing:
rms(total) = 0.19995E-02 rms(broyden)= 0.19304E-02
rms(prec ) = 0.28496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
5.9423 2.5837 2.5837 1.9563 1.9563 1.1896 1.1896 1.0732 1.0732 0.9460
0.9460 0.8231 0.8231 0.6235 0.6235 0.3478 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.45109186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08479534
PAW double counting = 8863.21508683 -8875.29163988
entropy T*S EENTRO = 0.00873198
eigenvalues EBANDS = -1200.88543938
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10200348 eV
energy without entropy = -59.11073546 energy(sigma->0) = -59.10491414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.5866414E-04 (-0.4557245E-06)
number of electron 76.0000245 magnetization
augmentation part 11.1485396 magnetization
Broyden mixing:
rms(total) = 0.19257E-02 rms(broyden)= 0.19233E-02
rms(prec ) = 0.27838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
6.8878 2.8336 2.2727 2.2727 1.6681 1.6681 0.2086 0.3478 1.0650 1.0650
1.0750 1.0750 1.0118 1.0118 0.8470 0.8470 0.6232 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.45108297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08454126
PAW double counting = 8863.38353890 -8875.46019073
entropy T*S EENTRO = 0.00873786
eigenvalues EBANDS = -1200.88515994
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10206214 eV
energy without entropy = -59.11080000 energy(sigma->0) = -59.10497476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.2226712E-04 (-0.5628290E-06)
number of electron 76.0000245 magnetization
augmentation part 11.1483010 magnetization
Broyden mixing:
rms(total) = 0.48915E-03 rms(broyden)= 0.47052E-03
rms(prec ) = 0.68373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
7.2616 3.1404 2.5403 2.2772 1.8533 1.8533 0.2086 0.3478 1.2413 1.2413
1.0480 1.0480 0.9813 0.9813 0.6233 0.6233 0.8586 0.8586 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.45035605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08440649
PAW double counting = 8863.31114465 -8875.38768115
entropy T*S EENTRO = 0.00891609
eigenvalues EBANDS = -1200.88606792
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10208441 eV
energy without entropy = -59.11100050 energy(sigma->0) = -59.10505644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1473497E-04 (-0.1832447E-06)
number of electron 76.0000245 magnetization
augmentation part 11.1481761 magnetization
Broyden mixing:
rms(total) = 0.30849E-03 rms(broyden)= 0.29009E-03
rms(prec ) = 0.41856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
7.5977 3.7727 2.4811 2.3065 2.3065 2.0004 0.2086 0.3478 1.1713 1.1713
1.0466 1.0466 1.1940 0.6233 0.6233 0.9516 0.9516 0.8700 0.8700 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.45010510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08439150
PAW double counting = 8863.25582747 -8875.33229313
entropy T*S EENTRO = 0.00901067
eigenvalues EBANDS = -1200.88648404
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10209914 eV
energy without entropy = -59.11110981 energy(sigma->0) = -59.10510270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 479
total energy-change (2. order) :-0.5527995E-05 (-0.3690807E-07)
number of electron 76.0000245 magnetization
augmentation part 11.1481761 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1901.48504970
-Hartree energ DENC = -7515.45071306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08442552
PAW double counting = 8863.26607016 -8875.34254542
entropy T*S EENTRO = 0.00902052
eigenvalues EBANDS = -1200.88591587
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10210467 eV
energy without entropy = -59.11112519 energy(sigma->0) = -59.10511151
--------------------------------------------------------------------------------------------------------
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 -96.2372 2 -95.8814 3 -76.3497 4 -86.0732 5 -86.0550
6 -86.1696 7 -85.1264 8 -85.5141 9 -87.2481 10 -85.5538
11 -87.1264 12 -85.9221
E-fermi : -7.1009 XC(G=0): -2.1785 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8551 2.00000
2 -31.0492 2.00000
3 -30.7507 2.00000
4 -30.1097 2.00000
5 -30.0549 2.00000
6 -30.0241 2.00000
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11 -15.2121 2.00000
12 -14.5647 2.00000
13 -13.6880 2.00000
14 -13.2207 2.00000
15 -12.9947 2.00000
16 -12.5252 2.00000
17 -12.3442 2.00000
18 -12.2048 2.00000
19 -12.0024 2.00000
20 -11.7829 2.00000
21 -11.2328 2.00000
22 -11.0876 2.00000
23 -10.9771 2.00000
24 -10.9726 2.00000
25 -10.7740 2.00000
26 -10.5823 2.00000
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31 -9.9233 2.00000
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34 -9.1723 2.00000
35 -9.0987 2.00000
36 -8.7348 2.00000
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38 -7.2511 1.95271
39 -6.9480 0.03914
40 -2.2086 -0.00000
41 -0.7773 0.00000
42 0.7305 0.00000
43 0.9429 0.00000
44 1.2307 0.00000
45 1.3918 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.8562 2.00000
2 -31.0505 2.00000
3 -30.7520 2.00000
4 -30.1110 2.00000
5 -30.0562 2.00000
6 -30.0255 2.00000
7 -29.5626 2.00000
8 -29.1034 2.00000
9 -27.5256 2.00000
10 -21.1747 2.00000
11 -15.2127 2.00000
12 -14.5655 2.00000
13 -13.6892 2.00000
14 -13.2214 2.00000
15 -12.9956 2.00000
16 -12.5261 2.00000
17 -12.3454 2.00000
18 -12.2059 2.00000
19 -12.0036 2.00000
20 -11.7840 2.00000
21 -11.2336 2.00000
22 -11.0891 2.00000
23 -10.9785 2.00000
24 -10.9735 2.00000
25 -10.7752 2.00000
26 -10.5836 2.00000
27 -10.4391 2.00000
28 -10.3412 2.00000
29 -10.2720 2.00000
30 -9.9452 2.00000
31 -9.9252 2.00000
32 -9.8890 2.00000
33 -9.3925 2.00000
34 -9.1733 2.00000
35 -9.1005 2.00000
36 -8.7368 2.00000
37 -8.5927 2.00000
38 -7.2530 1.95829
39 -6.9503 0.04598
40 -2.2182 -0.00000
41 -0.7295 0.00000
42 0.7224 0.00000
43 0.8487 0.00000
44 1.2514 0.00000
45 1.3290 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.8563 2.00000
2 -31.0506 2.00000
3 -30.7517 2.00000
4 -30.1111 2.00000
5 -30.0563 2.00000
6 -30.0256 2.00000
7 -29.5627 2.00000
8 -29.1031 2.00000
9 -27.5257 2.00000
10 -21.1746 2.00000
11 -15.2131 2.00000
12 -14.5654 2.00000
13 -13.6888 2.00000
14 -13.2216 2.00000
15 -12.9956 2.00000
16 -12.5256 2.00000
17 -12.3457 2.00000
18 -12.2058 2.00000
19 -12.0044 2.00000
20 -11.7838 2.00000
21 -11.2313 2.00000
22 -11.0892 2.00000
23 -10.9783 2.00000
24 -10.9743 2.00000
25 -10.7763 2.00000
26 -10.5824 2.00000
27 -10.4407 2.00000
28 -10.3416 2.00000
29 -10.2714 2.00000
30 -9.9455 2.00000
31 -9.9252 2.00000
32 -9.8893 2.00000
33 -9.3929 2.00000
34 -9.1735 2.00000
35 -9.1006 2.00000
36 -8.7368 2.00000
37 -8.5929 2.00000
38 -7.2526 1.95715
39 -6.9506 0.04680
40 -2.2111 -0.00000
41 -0.6053 0.00000
42 0.1286 0.00000
43 1.1100 0.00000
44 1.3355 0.00000
45 1.5838 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.8563 2.00000
2 -31.0507 2.00000
3 -30.7519 2.00000
4 -30.1110 2.00000
5 -30.0562 2.00000
6 -30.0257 2.00000
7 -29.5625 2.00000
8 -29.1033 2.00000
9 -27.5255 2.00000
10 -21.1746 2.00000
11 -15.2127 2.00000
12 -14.5655 2.00000
13 -13.6890 2.00000
14 -13.2218 2.00000
15 -12.9956 2.00000
16 -12.5264 2.00000
17 -12.3455 2.00000
18 -12.2057 2.00000
19 -12.0036 2.00000
20 -11.7843 2.00000
21 -11.2341 2.00000
22 -11.0890 2.00000
23 -10.9782 2.00000
24 -10.9735 2.00000
25 -10.7755 2.00000
26 -10.5836 2.00000
27 -10.4392 2.00000
28 -10.3413 2.00000
29 -10.2722 2.00000
30 -9.9454 2.00000
31 -9.9252 2.00000
32 -9.8887 2.00000
33 -9.3924 2.00000
34 -9.1737 2.00000
35 -9.1003 2.00000
36 -8.7369 2.00000
37 -8.5923 2.00000
38 -7.2526 1.95733
39 -6.9502 0.04569
40 -2.2115 -0.00000
41 -0.7246 0.00000
42 0.6501 0.00000
43 0.7950 0.00000
44 1.1772 0.00000
45 1.5181 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.8562 2.00000
2 -31.0504 2.00000
3 -30.7518 2.00000
4 -30.1109 2.00000
5 -30.0562 2.00000
6 -30.0255 2.00000
7 -29.5625 2.00000
8 -29.1034 2.00000
9 -27.5257 2.00000
10 -21.1746 2.00000
11 -15.2130 2.00000
12 -14.5652 2.00000
13 -13.6890 2.00000
14 -13.2216 2.00000
15 -12.9957 2.00000
16 -12.5256 2.00000
17 -12.3456 2.00000
18 -12.2060 2.00000
19 -12.0046 2.00000
20 -11.7836 2.00000
21 -11.2311 2.00000
22 -11.0889 2.00000
23 -10.9783 2.00000
24 -10.9742 2.00000
25 -10.7765 2.00000
26 -10.5823 2.00000
27 -10.4405 2.00000
28 -10.3415 2.00000
29 -10.2711 2.00000
30 -9.9457 2.00000
31 -9.9250 2.00000
32 -9.8890 2.00000
33 -9.3928 2.00000
34 -9.1736 2.00000
35 -9.1005 2.00000
36 -8.7367 2.00000
37 -8.5927 2.00000
38 -7.2521 1.95576
39 -6.9499 0.04482
40 -2.2169 -0.00000
41 -0.5665 0.00000
42 0.2211 0.00000
43 1.0717 0.00000
44 1.1625 0.00000
45 1.3860 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.8562 2.00000
2 -31.0507 2.00000
3 -30.7519 2.00000
4 -30.1110 2.00000
5 -30.0562 2.00000
6 -30.0253 2.00000
7 -29.5625 2.00000
8 -29.1032 2.00000
9 -27.5254 2.00000
10 -21.1746 2.00000
11 -15.2130 2.00000
12 -14.5653 2.00000
13 -13.6889 2.00000
14 -13.2215 2.00000
15 -12.9954 2.00000
16 -12.5259 2.00000
17 -12.3455 2.00000
18 -12.2059 2.00000
19 -12.0039 2.00000
20 -11.7837 2.00000
21 -11.2315 2.00000
22 -11.0891 2.00000
23 -10.9783 2.00000
24 -10.9743 2.00000
25 -10.7763 2.00000
26 -10.5824 2.00000
27 -10.4406 2.00000
28 -10.3416 2.00000
29 -10.2712 2.00000
30 -9.9455 2.00000
31 -9.9250 2.00000
32 -9.8893 2.00000
33 -9.3930 2.00000
34 -9.1735 2.00000
35 -9.1006 2.00000
36 -8.7363 2.00000
37 -8.5927 2.00000
38 -7.2521 1.95589
39 -6.9507 0.04704
40 -2.2110 -0.00000
41 -0.5599 0.00000
42 0.2163 0.00000
43 0.8670 0.00000
44 1.1522 0.00000
45 1.3579 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.8562 2.00000
2 -31.0505 2.00000
3 -30.7518 2.00000
4 -30.1108 2.00000
5 -30.0562 2.00000
6 -30.0255 2.00000
7 -29.5626 2.00000
8 -29.1033 2.00000
9 -27.5255 2.00000
10 -21.1746 2.00000
11 -15.2127 2.00000
12 -14.5655 2.00000
13 -13.6889 2.00000
14 -13.2216 2.00000
15 -12.9956 2.00000
16 -12.5263 2.00000
17 -12.3453 2.00000
18 -12.2058 2.00000
19 -12.0032 2.00000
20 -11.7844 2.00000
21 -11.2339 2.00000
22 -11.0887 2.00000
23 -10.9784 2.00000
24 -10.9737 2.00000
25 -10.7752 2.00000
26 -10.5834 2.00000
27 -10.4389 2.00000
28 -10.3413 2.00000
29 -10.2724 2.00000
30 -9.9457 2.00000
31 -9.9245 2.00000
32 -9.8889 2.00000
33 -9.3923 2.00000
34 -9.1736 2.00000
35 -9.1005 2.00000
36 -8.7367 2.00000
37 -8.5923 2.00000
38 -7.2523 1.95625
39 -6.9502 0.04568
40 -2.2175 -0.00000
41 -0.6832 0.00000
42 0.7920 0.00000
43 0.8217 0.00000
44 1.0250 0.00000
45 1.3575 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.8553 2.00000
2 -31.0495 2.00000
3 -30.7508 2.00000
4 -30.1099 2.00000
5 -30.0552 2.00000
6 -30.0243 2.00000
7 -29.5616 2.00000
8 -29.1021 2.00000
9 -27.5244 2.00000
10 -21.1743 2.00000
11 -15.2125 2.00000
12 -14.5647 2.00000
13 -13.6882 2.00000
14 -13.2208 2.00000
15 -12.9949 2.00000
16 -12.5252 2.00000
17 -12.3446 2.00000
18 -12.2052 2.00000
19 -12.0033 2.00000
20 -11.7828 2.00000
21 -11.2306 2.00000
22 -11.0882 2.00000
23 -10.9775 2.00000
24 -10.9731 2.00000
25 -10.7749 2.00000
26 -10.5813 2.00000
27 -10.4395 2.00000
28 -10.3403 2.00000
29 -10.2705 2.00000
30 -9.9443 2.00000
31 -9.9238 2.00000
32 -9.8881 2.00000
33 -9.3916 2.00000
34 -9.1722 2.00000
35 -9.0993 2.00000
36 -8.7353 2.00000
37 -8.5912 2.00000
38 -7.2504 1.95075
39 -6.9486 0.04073
40 -2.2148 -0.00000
41 -0.5260 0.00000
42 0.2952 0.00000
43 0.9870 0.00000
44 1.2738 0.00000
45 1.2980 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
19.907 27.784 0.000 -0.000 0.000 0.000 -0.000 0.000
27.784 38.781 0.000 -0.000 0.000 0.001 -0.000 0.000
0.000 0.000 4.385 -0.000 0.001 8.183 -0.000 0.002
-0.000 -0.000 -0.000 4.387 -0.000 -0.000 8.187 -0.000
0.000 0.000 0.001 -0.000 4.389 0.002 -0.000 8.190
0.000 0.001 8.183 -0.000 0.002 15.281 -0.001 0.003
-0.000 -0.000 -0.000 8.187 -0.000 -0.001 15.288 -0.001
0.000 0.000 0.002 -0.000 8.190 0.003 -0.001 15.293
total augmentation occupancy for first ion, spin component: 1
12.847 -6.926 1.140 0.140 -0.496 -0.512 -0.062 0.223
-6.926 3.945 -0.793 -0.096 0.340 0.342 0.041 -0.148
1.140 -0.793 5.137 -0.106 0.346 -1.627 0.050 -0.167
0.140 -0.096 -0.106 6.306 -0.012 0.050 -2.159 0.004
-0.496 0.340 0.346 -0.012 6.347 -0.167 0.004 -2.175
-0.512 0.342 -1.627 0.050 -0.167 0.539 -0.022 0.076
-0.062 0.041 0.050 -2.159 0.004 -0.022 0.774 -0.001
0.223 -0.148 -0.167 0.004 -2.175 0.076 -0.001 0.779
------------------------ 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 1009.08034 2203.60439 -1311.20465 -338.81019 126.36995 -270.16223
Hartree 2680.24081 4063.20932 772.00301 -272.14619 122.14799 -236.34130
E(xc) -407.04860 -407.99834 -408.20694 0.02103 0.03833 -0.29168
Local -4733.26226 -7388.62596 -565.85416 604.12355 -257.09346 517.29082
n-local -300.72955 -309.88048 -309.16358 -2.60056 -1.84971 4.58057
augment 143.91767 156.11900 152.21013 1.85241 1.81814 -3.11342
Kinetic 1577.27087 1651.55681 1639.02127 7.26795 8.36609 -12.36694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4520875 -11.9366302 -11.1162907 -0.2920055 -0.2026665 -0.4041708
in kB -16.7460977 -19.1245982 -17.8102690 -0.4678446 -0.3247077 -0.6475533
external PRESSURE = -17.8936550 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
-----------------------------------------------------------------------------------------------
0.318E+02 -.541E+02 -.765E+01 -.323E+02 0.547E+02 0.779E+01 0.518E+00 -.332E+00 -.119E+00 -.121E-02 0.255E-02 0.120E-03
0.323E+02 0.289E+02 -.441E+01 -.377E+02 -.298E+02 0.809E+01 0.528E+01 0.116E+01 -.373E+01 0.122E-02 -.368E-02 -.140E-02
0.721E+02 -.248E+02 -.280E+02 -.870E+02 0.183E+02 0.333E+02 0.149E+02 0.631E+01 -.526E+01 0.204E-03 -.238E-02 -.121E-02
0.160E+02 -.235E+03 0.343E+03 -.108E+02 0.259E+03 -.387E+03 -.513E+01 -.241E+02 0.440E+02 -.296E-03 0.303E-02 -.149E-02
-.151E+03 -.238E+03 -.310E+03 0.178E+03 0.262E+03 0.346E+03 -.263E+02 -.243E+02 -.357E+02 0.397E-03 0.320E-02 0.130E-02
0.387E+03 -.124E+03 -.108E+03 -.437E+03 0.122E+03 0.122E+03 0.500E+02 0.170E+01 -.136E+02 -.240E-02 0.132E-02 0.413E-03
0.378E+03 0.406E+02 -.233E+03 -.417E+03 -.288E+02 0.256E+03 0.386E+02 -.117E+02 -.226E+02 -.251E-02 -.283E-02 0.390E-03
-.489E+02 0.292E+03 -.346E+03 0.688E+02 -.325E+03 0.379E+03 -.198E+02 0.331E+02 -.325E+02 0.310E-02 -.204E-02 -.232E-02
-.456E+03 -.168E+03 0.550E+02 0.504E+03 0.176E+03 -.631E+02 -.470E+02 -.762E+01 0.810E+01 0.809E-02 -.224E-02 -.244E-02
0.267E+03 0.195E+03 0.346E+03 -.289E+03 -.213E+03 -.385E+03 0.221E+02 0.181E+02 0.387E+02 0.214E-02 -.219E-02 -.111E-02
-.115E+03 0.901E+02 0.359E+03 0.118E+03 -.888E+02 -.380E+03 -.252E+01 -.143E+01 0.210E+02 0.924E-02 -.721E-02 0.286E-02
-.428E+03 0.200E+03 -.566E+02 0.443E+03 -.207E+03 0.641E+02 -.146E+02 0.663E+01 -.768E+01 -.427E-02 0.709E-03 -.373E-02
-----------------------------------------------------------------------------------------------
-.160E+02 0.250E+01 0.934E+01 -.568E-13 -.114E-12 -.156E-12 0.160E+02 -.251E+01 -.934E+01 0.137E-01 -.117E-01 -.860E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01617 7.45203 5.39826 0.097200 0.222148 0.016346
3.11787 4.13350 5.24278 -0.137894 0.234397 -0.051216
3.72412 5.83724 5.23359 -0.083496 -0.154314 0.027506
3.18025 8.20453 4.01257 0.009127 -0.051262 0.119452
3.84526 8.20884 6.51813 -0.090116 -0.073705 -0.139420
1.49610 7.39844 5.80328 -0.032720 -0.092743 -0.037207
1.79435 4.61623 6.02383 -0.153095 0.110854 0.110323
3.74548 3.09908 6.25482 0.063758 -0.174569 0.255875
5.07797 6.13496 4.99533 0.151398 -0.060680 0.004349
2.41577 3.53290 3.93582 0.240728 0.011017 -0.081408
4.75431 3.83702 4.14542 0.043532 -0.079736 -0.059251
6.07640 3.27273 4.90887 -0.108421 0.108592 -0.165349
-----------------------------------------------------------------------------------
total drift: 0.016701 -0.021293 -0.009731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.1021046708 eV
energy without entropy= -59.1111251869 energy(sigma->0) = -59.10511151
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.947 0.501 2.073
2 0.603 0.912 0.494 2.009
3 0.999 2.023 0.023 3.046
4 1.476 3.745 0.006 5.227
5 1.476 3.745 0.006 5.227
6 1.476 3.747 0.006 5.230
7 1.474 3.753 0.006 5.232
8 1.475 3.754 0.006 5.236
9 1.495 3.635 0.012 5.142
10 1.476 3.742 0.006 5.224
11 1.504 3.576 0.005 5.085
12 1.511 3.518 0.004 5.032
--------------------------------------------------
tot 15.59 37.10 1.08 53.76
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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): 193.329
User time (sec): 192.369
System time (sec): 0.960
Elapsed time (sec): 193.460
Maximum memory used (kb): 914936.
Average memory used (kb): N/A
Minor page faults: 191565
Major page faults: 0
Voluntary context switches: 2959