./iterations/neb0_image05_iter25_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 00:16:56
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 0.308 0.767 0.536- 4 1.56 6 1.57 5 1.58 3 1.79
2 0.324 0.369 0.516- 8 1.56 7 1.58 10 1.58 11 1.61
3 0.389 0.608 0.526- 9 1.37 1 1.79
4 0.318 0.847 0.402- 1 1.56
5 0.384 0.846 0.649- 1 1.58
6 0.159 0.738 0.578- 1 1.57
7 0.214 0.448 0.597- 2 1.58
8 0.355 0.259 0.622- 2 1.56
9 0.516 0.644 0.489- 3 1.37
10 0.242 0.309 0.395- 2 1.58
11 0.443 0.422 0.421- 2 1.61
12 0.573 0.316 0.516-
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)
0.308174680 0.766886690 0.535899480
0.323731270 0.369414110 0.516212540
0.389077290 0.607671360 0.526012660
0.317664470 0.847141070 0.402042270
0.384285820 0.846408370 0.648645010
0.159448030 0.737517060 0.577725770
0.213728020 0.448267210 0.597011620
0.354572160 0.259127500 0.621939420
0.516154320 0.643526670 0.489141520
0.241876490 0.309255550 0.395157810
0.442935620 0.421591520 0.421098860
0.572755550 0.315944660 0.516383790
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)
0.30817468 0.76688669 0.53589948
0.32373127 0.36941411 0.51621254
0.38907729 0.60767136 0.52601266
0.31766447 0.84714107 0.40204227
0.38428582 0.84640837 0.64864501
0.15944803 0.73751706 0.57772577
0.21372802 0.44826721 0.59701162
0.35457216 0.25912750 0.62193942
0.51615432 0.64352667 0.48914152
0.24187649 0.30925555 0.39515781
0.44293562 0.42159152 0.42109886
0.57275555 0.31594466 0.51638379
position of ions in cartesian coordinates (Angst):
3.08174680 7.66886690 5.35899480
3.23731270 3.69414110 5.16212540
3.89077290 6.07671360 5.26012660
3.17664470 8.47141070 4.02042270
3.84285820 8.46408370 6.48645010
1.59448030 7.37517060 5.77725770
2.13728020 4.48267210 5.97011620
3.54572160 2.59127500 6.21939420
5.16154320 6.43526670 4.89141520
2.41876490 3.09255550 3.95157810
4.42935620 4.21591520 4.21098860
5.72755550 3.15944660 5.16383790
--------------------------------------------------------------------------------------------------------
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 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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 2292
Maximum index for augmentation-charges 4065 (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) : 0.8052864E+03 (-0.2588120E+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 = 1867.62107254
-Hartree energ DENC = -7360.93188141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44302622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00431499
eigenvalues EBANDS = -449.65540114
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 805.28636988 eV
energy without entropy = 805.29068487 energy(sigma->0) = 805.28780821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6992175E+03 (-0.6816804E+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 = 1867.62107254
-Hartree energ DENC = -7360.93188141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44302622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00304622
eigenvalues EBANDS = -1148.87417777
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.06886202 eV
energy without entropy = 106.07190823 energy(sigma->0) = 106.06987742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1662356E+03 (-0.1653160E+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 = 1867.62107254
-Hartree energ DENC = -7360.93188141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44302622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00187721
eigenvalues EBANDS = -1315.11473797
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.16677476 eV
energy without entropy = -60.16865196 energy(sigma->0) = -60.16740049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4714754E+01 (-0.4699661E+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 = 1867.62107254
-Hartree energ DENC = -7360.93188141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44302622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01163551
eigenvalues EBANDS = -1319.83925077
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.88152926 eV
energy without entropy = -64.89316477 energy(sigma->0) = -64.88540776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.8752310E-01 (-0.8738570E-01)
number of electron 75.9999915 magnetization
augmentation part 12.1226099 magnetization
Broyden mixing:
rms(total) = 0.21359E+01 rms(broyden)= 0.21318E+01
rms(prec ) = 0.26144E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7360.93188141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44302622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1319.92673465
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.96905236 eV
energy without entropy = -64.98064865 energy(sigma->0) = -64.97291779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.7312132E+00 (-0.1074123E+02)
number of electron 75.9999937 magnetization
augmentation part 10.9927336 magnetization
Broyden mixing:
rms(total) = 0.21141E+01 rms(broyden)= 0.21068E+01
rms(prec ) = 0.26972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5103
0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7466.92265242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49008372
PAW double counting = 6610.52732050 -6625.62700095
entropy T*S EENTRO = 0.02360154
eigenvalues EBANDS = -1217.08276789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.23783918 eV
energy without entropy = -64.26144072 energy(sigma->0) = -64.24570636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.5089001E+01 (-0.3015432E+01)
number of electron 75.9999915 magnetization
augmentation part 11.3282099 magnetization
Broyden mixing:
rms(total) = 0.10147E+01 rms(broyden)= 0.10058E+01
rms(prec ) = 0.13148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8615
1.3614 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7463.62980540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27615837
PAW double counting = 7139.99634433 -7154.05141209
entropy T*S EENTRO = 0.01219676
eigenvalues EBANDS = -1216.10589628
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14883798 eV
energy without entropy = -59.16103474 energy(sigma->0) = -59.15290357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1962638E+00 (-0.1488866E+01)
number of electron 75.9999930 magnetization
augmentation part 11.0139786 magnetization
Broyden mixing:
rms(total) = 0.12510E+01 rms(broyden)= 0.12438E+01
rms(prec ) = 0.16976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
1.6077 1.0994 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7475.93844041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10856451
PAW double counting = 8319.42529259 -8332.76785460
entropy T*S EENTRO = 0.04522453
eigenvalues EBANDS = -1205.57146473
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34510178 eV
energy without entropy = -59.39032631 energy(sigma->0) = -59.36017662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.4076988E+00 (-0.3350017E+01)
number of electron 75.9999916 magnetization
augmentation part 11.3450208 magnetization
Broyden mixing:
rms(total) = 0.96589E+00 rms(broyden)= 0.95459E+00
rms(prec ) = 0.13798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
1.9421 0.8917 0.5600 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7475.34279788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13646617
PAW double counting = 8924.64916910 -8937.27989780
entropy T*S EENTRO = 0.01160488
eigenvalues EBANDS = -1207.28092136
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.75280056 eV
energy without entropy = -59.76440544 energy(sigma->0) = -59.75666885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.7962685E+00 (-0.6529635E-01)
number of electron 75.9999917 magnetization
augmentation part 11.3041186 magnetization
Broyden mixing:
rms(total) = 0.79455E+00 rms(broyden)= 0.79419E+00
rms(prec ) = 0.11551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
2.1014 1.0227 0.6966 0.6966 0.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7479.56687171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38807395
PAW double counting = 9191.60361741 -9204.13671171
entropy T*S EENTRO = 0.01389983
eigenvalues EBANDS = -1202.61211614
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95653204 eV
energy without entropy = -58.97043188 energy(sigma->0) = -58.96116532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4241788E+00 (-0.4716163E+00)
number of electron 75.9999924 magnetization
augmentation part 11.0884644 magnetization
Broyden mixing:
rms(total) = 0.55598E+00 rms(broyden)= 0.54385E+00
rms(prec ) = 0.76270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
2.2322 1.0371 1.0371 0.2795 0.5063 0.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7482.01740294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58682956
PAW double counting = 9339.53981447 -9351.95253323
entropy T*S EENTRO = 0.07018422
eigenvalues EBANDS = -1200.11282167
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.53235327 eV
energy without entropy = -58.60253749 energy(sigma->0) = -58.55574801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 895
total energy-change (2. order) : 0.1205316E-01 (-0.1086834E+00)
number of electron 75.9999919 magnetization
augmentation part 11.1967407 magnetization
Broyden mixing:
rms(total) = 0.19662E+00 rms(broyden)= 0.19278E+00
rms(prec ) = 0.29605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
2.3390 1.1198 1.1198 0.5871 0.5871 0.2806 0.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.77091828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53684506
PAW double counting = 9376.05636331 -9388.39116159
entropy T*S EENTRO = 0.07119320
eigenvalues EBANDS = -1200.37619814
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.52030011 eV
energy without entropy = -58.59149331 energy(sigma->0) = -58.54403117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1693607E-01 (-0.2076792E-01)
number of electron 75.9999924 magnetization
augmentation part 11.1521369 magnetization
Broyden mixing:
rms(total) = 0.17093E+00 rms(broyden)= 0.16994E+00
rms(prec ) = 0.24177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
2.1659 1.6273 1.0187 0.6214 0.6214 0.5565 0.2793 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.67282365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53313797
PAW double counting = 9383.82722699 -9396.12186847
entropy T*S EENTRO = 0.02809451
eigenvalues EBANDS = -1200.48457985
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.53723618 eV
energy without entropy = -58.56533069 energy(sigma->0) = -58.54660102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1230481E+00 (-0.1532623E+00)
number of electron 75.9999917 magnetization
augmentation part 11.2696438 magnetization
Broyden mixing:
rms(total) = 0.60617E+00 rms(broyden)= 0.60332E+00
rms(prec ) = 0.89329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
2.1497 2.1497 0.9655 0.6883 0.6883 0.5811 0.5811 0.2787 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7480.89067884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47556952
PAW double counting = 9330.10284049 -9342.37608466
entropy T*S EENTRO = 0.06779146
eigenvalues EBANDS = -1201.39329861
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.66028432 eV
energy without entropy = -58.72807578 energy(sigma->0) = -58.68288148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1720593E+00 (-0.9130892E-01)
number of electron 75.9999923 magnetization
augmentation part 11.1666575 magnetization
Broyden mixing:
rms(total) = 0.75862E-01 rms(broyden)= 0.62452E-01
rms(prec ) = 0.87178E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
2.3180 2.1145 1.0242 0.7610 0.7610 0.5699 0.5699 0.4517 0.2796 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.42645488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54510588
PAW double counting = 9328.03272544 -9340.28634449
entropy T*S EENTRO = 0.03715397
eigenvalues EBANDS = -1200.74398731
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48822507 eV
energy without entropy = -58.52537904 energy(sigma->0) = -58.50060972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.6704705E-01 (-0.2199070E-01)
number of electron 75.9999919 magnetization
augmentation part 11.2187881 magnetization
Broyden mixing:
rms(total) = 0.29527E+00 rms(broyden)= 0.29461E+00
rms(prec ) = 0.43817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
2.6460 2.2110 1.1032 0.8941 0.8941 0.5882 0.5882 0.5317 0.5317 0.2794
0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.25146461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50318783
PAW double counting = 9321.43490817 -9333.67347518
entropy T*S EENTRO = 0.06391200
eigenvalues EBANDS = -1200.98591666
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.55527211 eV
energy without entropy = -58.61918412 energy(sigma->0) = -58.57657611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) : 0.3298970E-01 (-0.1180979E-01)
number of electron 75.9999922 magnetization
augmentation part 11.1798550 magnetization
Broyden mixing:
rms(total) = 0.51478E-01 rms(broyden)= 0.48514E-01
rms(prec ) = 0.68282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
2.5105 1.8109 1.8109 1.0130 1.0130 0.5843 0.5843 0.6389 0.6389 0.5314
0.2794 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.38723126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52479955
PAW double counting = 9311.78607144 -9324.01360536
entropy T*S EENTRO = 0.04420913
eigenvalues EBANDS = -1200.83010224
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.52228241 eV
energy without entropy = -58.56649154 energy(sigma->0) = -58.53701879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1721457E-01 (-0.1658285E-02)
number of electron 75.9999922 magnetization
augmentation part 11.1653476 magnetization
Broyden mixing:
rms(total) = 0.46045E-01 rms(broyden)= 0.44679E-01
rms(prec ) = 0.67093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9820
2.2208 2.2208 1.6269 1.4595 0.5842 0.5842 0.8950 0.7631 0.7631 0.5877
0.5877 0.2794 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.54885159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52238670
PAW double counting = 9313.40506882 -9325.63979955
entropy T*S EENTRO = 0.04253947
eigenvalues EBANDS = -1200.67441715
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.53949698 eV
energy without entropy = -58.58203645 energy(sigma->0) = -58.55367680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.5955599E-02 (-0.7361988E-03)
number of electron 75.9999921 magnetization
augmentation part 11.1747836 magnetization
Broyden mixing:
rms(total) = 0.23055E-01 rms(broyden)= 0.22866E-01
rms(prec ) = 0.34748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
2.7142 2.2406 2.2406 1.3062 1.0915 0.8772 0.8772 0.5819 0.5819 0.6151
0.6151 0.5734 0.2794 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.55376434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51437331
PAW double counting = 9307.98114965 -9320.22088273
entropy T*S EENTRO = 0.05034183
eigenvalues EBANDS = -1200.67024661
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54545258 eV
energy without entropy = -58.59579441 energy(sigma->0) = -58.56223319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.1470159E-02 (-0.4582871E-04)
number of electron 75.9999921 magnetization
augmentation part 11.1756717 magnetization
Broyden mixing:
rms(total) = 0.27250E-01 rms(broyden)= 0.27219E-01
rms(prec ) = 0.41379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
3.6243 2.4073 1.9580 1.9580 0.8769 0.8769 0.9358 0.9358 0.5828 0.5828
0.6149 0.6149 0.5858 0.2794 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.57635270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51501249
PAW double counting = 9308.35116017 -9320.59328679
entropy T*S EENTRO = 0.04919361
eigenvalues EBANDS = -1200.64622584
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54692274 eV
energy without entropy = -58.59611635 energy(sigma->0) = -58.56332061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.5809405E-03 (-0.2641033E-04)
number of electron 75.9999921 magnetization
augmentation part 11.1763155 magnetization
Broyden mixing:
rms(total) = 0.26949E-01 rms(broyden)= 0.26935E-01
rms(prec ) = 0.40474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
4.0058 2.2817 2.2817 1.5656 1.0765 1.0765 0.9503 0.9503 0.5829 0.5829
0.2794 0.6168 0.6168 0.7088 0.5914 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.51643467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51068309
PAW double counting = 9308.81481479 -9321.05807330
entropy T*S EENTRO = 0.04770352
eigenvalues EBANDS = -1200.69977343
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54750368 eV
energy without entropy = -58.59520720 energy(sigma->0) = -58.56340485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7497561E-04 (-0.1318132E-03)
number of electron 75.9999922 magnetization
augmentation part 11.1721101 magnetization
Broyden mixing:
rms(total) = 0.32738E-02 rms(broyden)= 0.25315E-02
rms(prec ) = 0.32143E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
4.1721 2.4215 2.4215 1.5843 1.5843 0.5829 0.5829 0.9260 0.9260 0.9608
0.8325 0.8325 0.2794 0.6125 0.6125 0.5721 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.52499634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51118461
PAW double counting = 9310.18032652 -9322.42409589
entropy T*S EENTRO = 0.04591730
eigenvalues EBANDS = -1200.68949117
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54757865 eV
energy without entropy = -58.59349595 energy(sigma->0) = -58.56288442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.6584441E-03 (-0.1936712E-04)
number of electron 75.9999922 magnetization
augmentation part 11.1735919 magnetization
Broyden mixing:
rms(total) = 0.94203E-02 rms(broyden)= 0.94122E-02
rms(prec ) = 0.14202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
5.7079 2.8003 2.1270 2.1270 1.3586 1.1228 1.1228 1.1164 0.8525 0.8525
0.5828 0.5828 0.2794 0.6147 0.6147 0.6167 0.5759 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.51265180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50980255
PAW double counting = 9311.40207412 -9323.64547478
entropy T*S EENTRO = 0.04652255
eigenvalues EBANDS = -1200.70208606
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54823710 eV
energy without entropy = -58.59475965 energy(sigma->0) = -58.56374462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1112665E-03 (-0.2528430E-04)
number of electron 75.9999922 magnetization
augmentation part 11.1718587 magnetization
Broyden mixing:
rms(total) = 0.23883E-02 rms(broyden)= 0.22216E-02
rms(prec ) = 0.32834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
6.3713 2.9861 2.3137 2.3137 1.3455 1.3455 1.3306 0.8769 0.8769 0.8823
0.8823 0.5828 0.5828 0.6152 0.6152 0.2794 0.1938 0.6055 0.5655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.51627714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50979458
PAW double counting = 9311.67145570 -9323.91510584
entropy T*S EENTRO = 0.04573829
eigenvalues EBANDS = -1200.69753027
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54834836 eV
energy without entropy = -58.59408666 energy(sigma->0) = -58.56359446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1173009E-03 (-0.2072066E-05)
number of electron 75.9999922 magnetization
augmentation part 11.1722449 magnetization
Broyden mixing:
rms(total) = 0.70536E-03 rms(broyden)= 0.70158E-03
rms(prec ) = 0.10102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
7.1385 3.2691 2.6504 2.2475 1.6953 1.6953 1.0599 1.0599 0.5828 0.5828
0.8901 0.8901 0.9657 0.8868 0.6152 0.6152 0.2794 0.1938 0.6059 0.5652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.52503148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51005976
PAW double counting = 9311.48788217 -9323.73176839
entropy T*S EENTRO = 0.04586956
eigenvalues EBANDS = -1200.68905362
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54846566 eV
energy without entropy = -58.59433523 energy(sigma->0) = -58.56375552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4608923E-04 (-0.4161802E-06)
number of electron 75.9999922 magnetization
augmentation part 11.1721247 magnetization
Broyden mixing:
rms(total) = 0.28439E-03 rms(broyden)= 0.27834E-03
rms(prec ) = 0.36423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
7.5649 3.5050 2.5965 2.0834 2.0834 1.7945 1.2937 1.2937 0.5828 0.5828
0.9020 0.9020 0.9140 0.9140 0.8870 0.2794 0.1938 0.6150 0.6150 0.6034
0.5656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.53264722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51033710
PAW double counting = 9311.37735382 -9323.62103586
entropy T*S EENTRO = 0.04585211
eigenvalues EBANDS = -1200.68194803
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54851175 eV
energy without entropy = -58.59436386 energy(sigma->0) = -58.56379579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 574
total energy-change (2. order) :-0.1382245E-04 (-0.8462520E-07)
number of electron 75.9999922 magnetization
augmentation part 11.1721226 magnetization
Broyden mixing:
rms(total) = 0.22389E-03 rms(broyden)= 0.22237E-03
rms(prec ) = 0.31157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
7.7850 3.7745 2.8687 2.2860 2.2860 1.5393 1.5393 1.0815 1.0815 1.1042
0.5828 0.5828 0.8981 0.8981 0.8738 0.8738 0.2794 0.1938 0.6151 0.6151
0.6036 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.53088462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51015182
PAW double counting = 9311.36841389 -9323.61199274
entropy T*S EENTRO = 0.04587956
eigenvalues EBANDS = -1200.68366982
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54852558 eV
energy without entropy = -58.59440513 energy(sigma->0) = -58.56381876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.9942399E-05 (-0.9004209E-07)
number of electron 75.9999922 magnetization
augmentation part 11.1721226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1867.62107254
-Hartree energ DENC = -7481.53034526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51008469
PAW double counting = 9311.30577594 -9323.54931441
entropy T*S EENTRO = 0.04591041
eigenvalues EBANDS = -1200.68422322
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54853552 eV
energy without entropy = -58.59444593 energy(sigma->0) = -58.56383899
--------------------------------------------------------------------------------------------------------
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 -96.3249 2 -95.9336 3 -76.8478 4 -86.4835 5 -86.3837
6 -86.3786 7 -85.5651 8 -85.3696 9 -88.1247 10 -85.1315
11 -86.8455 12 -83.7332
E-fermi : -7.1848 XC(G=0): -2.1852 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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43 0.9460 0.00000
44 1.0484 0.00000
45 1.3530 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -31.0719 2.00000
4 -30.4495 2.00000
5 -30.3681 2.00000
6 -30.1375 2.00000
7 -29.4021 2.00000
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12 -14.3314 2.00000
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14 -13.5260 2.00000
15 -13.0061 2.00000
16 -12.6518 2.00000
17 -12.6143 2.00000
18 -12.5217 2.00000
19 -12.2394 2.00000
20 -11.7299 2.00000
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22 -11.4162 2.00000
23 -11.3086 2.00000
24 -11.2570 2.00000
25 -10.9730 2.00000
26 -10.7217 2.00000
27 -10.6555 2.00000
28 -10.6124 2.00000
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31 -10.2243 2.00000
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36 -7.4373 2.07050
37 -7.3575 2.00897
38 -7.3229 1.91295
39 -7.0214 0.01132
40 -1.5285 0.00000
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42 0.1528 0.00000
43 0.8262 0.00000
44 1.1224 0.00000
45 1.2221 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.8549 2.00000
2 -31.1077 2.00000
3 -31.0717 2.00000
4 -30.4496 2.00000
5 -30.3681 2.00000
6 -30.1374 2.00000
7 -29.4022 2.00000
8 -29.2064 2.00000
9 -26.3914 2.00000
10 -20.8825 2.00000
11 -15.0804 2.00000
12 -14.3318 2.00000
13 -13.7155 2.00000
14 -13.5261 2.00000
15 -13.0058 2.00000
16 -12.6502 2.00000
17 -12.6145 2.00000
18 -12.5240 2.00000
19 -12.2388 2.00000
20 -11.7296 2.00000
21 -11.4306 2.00000
22 -11.4252 2.00000
23 -11.3084 2.00000
24 -11.2566 2.00000
25 -10.9725 2.00000
26 -10.7218 2.00000
27 -10.6585 2.00000
28 -10.6101 2.00000
29 -10.2778 2.00000
30 -10.2517 2.00000
31 -10.2238 2.00000
32 -9.5422 2.00000
33 -9.2243 2.00000
34 -9.1152 2.00000
35 -7.9270 2.00000
36 -7.4370 2.07053
37 -7.3572 2.00854
38 -7.3227 1.91222
39 -7.0219 0.01258
40 -1.5144 0.00000
41 -0.7785 0.00000
42 -0.2581 0.00000
43 0.9894 0.00000
44 1.1883 0.00000
45 1.4389 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.8549 2.00000
2 -31.1073 2.00000
3 -31.0719 2.00000
4 -30.4497 2.00000
5 -30.3683 2.00000
6 -30.1373 2.00000
7 -29.4024 2.00000
8 -29.2062 2.00000
9 -26.3914 2.00000
10 -20.8826 2.00000
11 -15.0802 2.00000
12 -14.3313 2.00000
13 -13.7164 2.00000
14 -13.5260 2.00000
15 -13.0062 2.00000
16 -12.6514 2.00000
17 -12.6146 2.00000
18 -12.5218 2.00000
19 -12.2396 2.00000
20 -11.7298 2.00000
21 -11.4407 2.00000
22 -11.4159 2.00000
23 -11.3081 2.00000
24 -11.2569 2.00000
25 -10.9731 2.00000
26 -10.7218 2.00000
27 -10.6556 2.00000
28 -10.6126 2.00000
29 -10.2772 2.00000
30 -10.2488 2.00000
31 -10.2247 2.00000
32 -9.5437 2.00000
33 -9.2249 2.00000
34 -9.1152 2.00000
35 -7.9257 2.00000
36 -7.4374 2.07049
37 -7.3573 2.00867
38 -7.3229 1.91299
39 -7.0210 0.01049
40 -1.5146 0.00000
41 -0.9279 0.00000
42 0.1645 0.00000
43 0.5827 0.00000
44 1.2078 0.00000
45 1.4447 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.8549 2.00000
2 -31.1076 2.00000
3 -31.0715 2.00000
4 -30.4493 2.00000
5 -30.3684 2.00000
6 -30.1372 2.00000
7 -29.4024 2.00000
8 -29.2063 2.00000
9 -26.3914 2.00000
10 -20.8826 2.00000
11 -15.0803 2.00000
12 -14.3317 2.00000
13 -13.7156 2.00000
14 -13.5259 2.00000
15 -13.0058 2.00000
16 -12.6503 2.00000
17 -12.6145 2.00000
18 -12.5241 2.00000
19 -12.2389 2.00000
20 -11.7297 2.00000
21 -11.4304 2.00000
22 -11.4254 2.00000
23 -11.3084 2.00000
24 -11.2562 2.00000
25 -10.9725 2.00000
26 -10.7215 2.00000
27 -10.6585 2.00000
28 -10.6099 2.00000
29 -10.2780 2.00000
30 -10.2516 2.00000
31 -10.2235 2.00000
32 -9.5422 2.00000
33 -9.2245 2.00000
34 -9.1150 2.00000
35 -7.9266 2.00000
36 -7.4365 2.07058
37 -7.3575 2.00909
38 -7.3224 1.91111
39 -7.0219 0.01268
40 -1.5261 0.00000
41 -0.7427 0.00000
42 -0.2159 0.00000
43 1.0098 0.00000
44 1.1439 0.00000
45 1.3002 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.8548 2.00000
2 -31.1078 2.00000
3 -31.0714 2.00000
4 -30.4493 2.00000
5 -30.3682 2.00000
6 -30.1374 2.00000
7 -29.4023 2.00000
8 -29.2063 2.00000
9 -26.3913 2.00000
10 -20.8825 2.00000
11 -15.0804 2.00000
12 -14.3319 2.00000
13 -13.7155 2.00000
14 -13.5258 2.00000
15 -13.0060 2.00000
16 -12.6503 2.00000
17 -12.6143 2.00000
18 -12.5240 2.00000
19 -12.2387 2.00000
20 -11.7294 2.00000
21 -11.4304 2.00000
22 -11.4252 2.00000
23 -11.3086 2.00000
24 -11.2563 2.00000
25 -10.9727 2.00000
26 -10.7215 2.00000
27 -10.6585 2.00000
28 -10.6100 2.00000
29 -10.2779 2.00000
30 -10.2517 2.00000
31 -10.2234 2.00000
32 -9.5424 2.00000
33 -9.2245 2.00000
34 -9.1150 2.00000
35 -7.9269 2.00000
36 -7.4366 2.07057
37 -7.3570 2.00807
38 -7.3223 1.91087
39 -7.0218 0.01226
40 -1.5139 0.00000
41 -0.7413 0.00000
42 -0.2125 0.00000
43 0.7666 0.00000
44 1.1198 0.00000
45 1.3262 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.8548 2.00000
2 -31.1075 2.00000
3 -31.0717 2.00000
4 -30.4494 2.00000
5 -30.3681 2.00000
6 -30.1374 2.00000
7 -29.4022 2.00000
8 -29.2062 2.00000
9 -26.3914 2.00000
10 -20.8826 2.00000
11 -15.0801 2.00000
12 -14.3311 2.00000
13 -13.7163 2.00000
14 -13.5260 2.00000
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23 -11.3085 2.00000
24 -11.2570 2.00000
25 -10.9732 2.00000
26 -10.7218 2.00000
27 -10.6557 2.00000
28 -10.6121 2.00000
29 -10.2770 2.00000
30 -10.2484 2.00000
31 -10.2244 2.00000
32 -9.5435 2.00000
33 -9.2247 2.00000
34 -9.1154 2.00000
35 -7.9263 2.00000
36 -7.4371 2.07052
37 -7.3571 2.00833
38 -7.3230 1.91346
39 -7.0211 0.01079
40 -1.5272 0.00000
41 -0.8907 0.00000
42 0.1761 0.00000
43 0.7051 0.00000
44 1.0432 0.00000
45 1.3470 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.8539 2.00000
2 -31.1069 2.00000
3 -31.0706 2.00000
4 -30.4482 2.00000
5 -30.3670 2.00000
6 -30.1363 2.00000
7 -29.4012 2.00000
8 -29.2052 2.00000
9 -26.3901 2.00000
10 -20.8822 2.00000
11 -15.0799 2.00000
12 -14.3312 2.00000
13 -13.7146 2.00000
14 -13.5252 2.00000
15 -13.0051 2.00000
16 -12.6497 2.00000
17 -12.6135 2.00000
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19 -12.2379 2.00000
20 -11.7287 2.00000
21 -11.4292 2.00000
22 -11.4246 2.00000
23 -11.3077 2.00000
24 -11.2554 2.00000
25 -10.9715 2.00000
26 -10.7205 2.00000
27 -10.6576 2.00000
28 -10.6089 2.00000
29 -10.2769 2.00000
30 -10.2506 2.00000
31 -10.2220 2.00000
32 -9.5414 2.00000
33 -9.2234 2.00000
34 -9.1138 2.00000
35 -7.9257 2.00000
36 -7.4353 2.07069
37 -7.3559 2.00574
38 -7.3214 1.90731
39 -7.0202 0.00860
40 -1.5224 0.00000
41 -0.7090 0.00000
42 -0.1760 0.00000
43 0.8623 0.00000
44 1.2217 0.00000
45 1.2841 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
19.930 27.815 0.004 -0.000 -0.001 0.007 -0.001 -0.003
27.815 38.825 0.005 -0.001 -0.002 0.010 -0.001 -0.004
0.004 0.005 4.393 -0.001 0.001 8.198 -0.002 0.003
-0.000 -0.001 -0.001 4.396 0.000 -0.002 8.203 0.000
-0.001 -0.002 0.001 0.000 4.396 0.003 0.000 8.202
0.007 0.010 8.198 -0.002 0.003 15.307 -0.003 0.005
-0.001 -0.001 -0.002 8.203 0.000 -0.003 15.317 0.000
-0.003 -0.004 0.003 0.000 8.202 0.005 0.000 15.316
total augmentation occupancy for first ion, spin component: 1
13.524 -7.388 1.253 0.144 -0.549 -0.526 -0.056 0.229
-7.388 4.278 -0.880 -0.103 0.396 0.345 0.035 -0.152
1.253 -0.880 5.495 -0.400 0.748 -1.773 0.169 -0.335
0.144 -0.103 -0.400 6.659 0.072 0.169 -2.303 -0.032
-0.549 0.396 0.748 0.072 6.289 -0.335 -0.032 -2.143
-0.526 0.345 -1.773 0.169 -0.335 0.604 -0.069 0.142
-0.056 0.035 0.169 -2.303 -0.032 -0.069 0.833 0.013
0.229 -0.152 -0.335 -0.032 -2.143 0.142 0.013 0.765
------------------------ 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 396.52663 2866.27111 -1395.18148 -66.78029 -20.32661 -285.23682
Hartree 2174.94075 4651.04664 655.54235 -89.82151 21.64031 -190.36147
E(xc) -407.82495 -408.39778 -408.96113 0.22367 -0.00695 -0.35576
Local -3634.72224 -8632.05618 -348.90616 162.93541 -11.44584 470.54839
n-local -302.58626 -309.35084 -300.64513 -1.93005 -2.11041 0.67648
augment 148.00950 154.38467 150.35268 0.02864 2.08147 -0.21656
Kinetic 1600.25092 1652.17858 1619.63834 -5.68112 10.04315 4.98379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3270263 -5.8451629 -8.0818887 -1.0252619 -0.1248905 0.0380577
in kB -8.5348408 -9.3649875 -12.9486188 -1.6426514 -0.2000968 0.0609751
external PRESSURE = -10.2828157 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
-----------------------------------------------------------------------------------------------
0.339E+02 -.355E+02 -.299E+01 -.334E+02 0.348E+02 0.299E+01 -.940E+00 0.101E+01 0.339E+00 0.146E-02 -.220E-02 0.632E-04
0.231E+02 0.288E+02 -.153E+02 -.300E+02 -.352E+02 0.153E+02 0.607E+01 0.573E+01 -.316E+00 -.135E-02 0.207E-02 0.104E-03
0.775E+02 0.292E+01 -.700E+02 -.948E+02 -.280E+02 0.823E+02 0.176E+02 0.253E+02 -.118E+02 -.258E-03 0.256E-02 -.820E-03
0.343E+02 -.205E+03 0.340E+03 -.311E+02 0.232E+03 -.385E+03 -.322E+01 -.273E+02 0.442E+02 0.956E-03 -.263E-02 0.102E-02
-.138E+03 -.206E+03 -.313E+03 0.163E+03 0.233E+03 0.350E+03 -.246E+02 -.264E+02 -.364E+02 0.182E-03 -.332E-02 -.102E-02
0.391E+03 -.597E+02 -.109E+03 -.440E+03 0.498E+02 0.123E+03 0.489E+02 0.995E+01 -.141E+02 0.301E-02 -.139E-02 -.387E-03
0.348E+03 -.338E+02 -.241E+03 -.384E+03 0.559E+02 0.268E+03 0.351E+02 -.211E+02 -.260E+02 0.133E-02 0.286E-02 -.701E-03
-.112E+02 0.282E+03 -.319E+03 0.218E+02 -.319E+03 0.355E+03 -.101E+02 0.363E+02 -.350E+02 -.273E-02 0.377E-03 0.122E-02
-.467E+03 -.150E+03 0.928E+02 0.516E+03 0.158E+03 -.106E+03 -.484E+02 -.832E+01 0.135E+02 -.682E-02 0.571E-03 0.174E-02
0.277E+03 0.193E+03 0.336E+03 -.302E+03 -.212E+03 -.374E+03 0.250E+02 0.186E+02 0.377E+02 -.556E-03 0.117E-02 -.159E-03
-.178E+03 0.252E+01 0.357E+03 0.212E+03 0.124E+02 -.385E+03 -.330E+02 -.144E+02 0.270E+02 -.577E-02 0.753E-02 -.192E-02
-.397E+03 0.179E+03 -.528E+02 0.404E+03 -.182E+03 0.541E+02 -.636E+01 0.256E+01 -.122E+01 -.329E-03 0.939E-03 0.255E-03
-----------------------------------------------------------------------------------------------
-.604E+01 -.182E+01 0.212E+01 0.227E-12 0.568E-13 0.995E-13 0.604E+01 0.186E+01 -.213E+01 -.109E-01 0.854E-02 -.603E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.08175 7.66887 5.35899 -0.439818 0.275809 0.333050
3.23731 3.69414 5.16213 -0.775011 -0.732526 -0.257820
3.89077 6.07671 5.26013 0.302589 0.178324 0.465906
3.17664 8.47141 4.02042 -0.018516 0.214859 -0.589039
3.84286 8.46408 6.48645 0.087468 0.067577 0.232428
1.59448 7.37517 5.77726 -0.172539 0.033249 -0.015140
2.13728 4.48267 5.97012 -0.563972 0.997572 0.243235
3.54572 2.59127 6.21939 0.490008 -0.747704 0.509203
5.16154 6.43527 4.89142 0.372448 0.098748 -0.021061
2.41876 3.09256 3.95158 -0.622695 -0.473871 -0.351762
4.42936 4.21592 4.21099 0.574040 0.517318 -0.697476
5.72756 3.15945 5.16384 0.765997 -0.429355 0.148476
-----------------------------------------------------------------------------------
total drift: -0.005210 0.042702 -0.011504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.5485355191 eV
energy without entropy= -58.5944459316 energy(sigma->0) = -58.56383899
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.640 0.971 0.516 2.127
2 0.610 0.949 0.558 2.118
3 1.077 1.849 0.027 2.953
4 1.476 3.751 0.007 5.234
5 1.477 3.745 0.006 5.228
6 1.476 3.747 0.006 5.230
7 1.475 3.760 0.006 5.242
8 1.476 3.761 0.007 5.243
9 1.497 3.632 0.014 5.143
10 1.473 3.762 0.006 5.242
11 1.494 3.695 0.007 5.196
12 1.498 3.572 0.001 5.071
--------------------------------------------------
tot 15.67 37.19 1.16 54.03
total amount of memory used by VASP MPI-rank0 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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): 204.123
User time (sec): 202.923
System time (sec): 1.200
Elapsed time (sec): 204.364
Maximum memory used (kb): 924128.
Average memory used (kb): N/A
Minor page faults: 158706
Major page faults: 0
Voluntary context switches: 7447