./iterations/neb0_image05_iter15_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:42:03
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 0.311 0.769 0.536- 4 1.57 6 1.58 5 1.59 3 1.84
2 0.323 0.369 0.525- 10 1.55 8 1.59 7 1.63 11 1.83
3 0.391 0.604 0.521- 9 1.40 1 1.84
4 0.317 0.850 0.401- 1 1.57
5 0.385 0.849 0.651- 1 1.59
6 0.162 0.736 0.578- 1 1.58
7 0.201 0.439 0.607- 2 1.63
8 0.340 0.248 0.628- 2 1.59
9 0.519 0.647 0.482- 3 1.40
10 0.257 0.314 0.396- 2 1.55
11 0.454 0.425 0.411- 2 1.83
12 0.565 0.324 0.511-
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)
0.310888030 0.768575390 0.535589870
0.322964760 0.368707250 0.525410160
0.391077530 0.604042230 0.521184520
0.317106270 0.849955130 0.400905820
0.384861850 0.849442080 0.650668790
0.161539500 0.736271090 0.577574570
0.200602370 0.438635790 0.607335950
0.340255200 0.247934900 0.627964370
0.519191070 0.646539620 0.482394440
0.256818450 0.313722430 0.396440880
0.453668350 0.425336440 0.410517900
0.565430330 0.323589430 0.511283460
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)
0.31088803 0.76857539 0.53558987
0.32296476 0.36870725 0.52541016
0.39107753 0.60404223 0.52118452
0.31710627 0.84995513 0.40090582
0.38486185 0.84944208 0.65066879
0.16153950 0.73627109 0.57757457
0.20060237 0.43863579 0.60733595
0.34025520 0.24793490 0.62796437
0.51919107 0.64653962 0.48239444
0.25681845 0.31372243 0.39644088
0.45366835 0.42533644 0.41051790
0.56543033 0.32358943 0.51128346
position of ions in cartesian coordinates (Angst):
3.10888030 7.68575390 5.35589870
3.22964760 3.68707250 5.25410160
3.91077530 6.04042230 5.21184520
3.17106270 8.49955130 4.00905820
3.84861850 8.49442080 6.50668790
1.61539500 7.36271090 5.77574570
2.00602370 4.38635790 6.07335950
3.40255200 2.47934900 6.27964370
5.19191070 6.46539620 4.82394440
2.56818450 3.13722430 3.96440880
4.53668350 4.25336440 4.10517900
5.65430330 3.23589430 5.11283460
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2266
Maximum index for augmentation-charges 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) : 0.7896862E+03 (-0.2586847E+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 = 1745.70963053
-Hartree energ DENC = -7254.91846088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75463104
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00895530
eigenvalues EBANDS = -448.68244592
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.68617873 eV
energy without entropy = 789.67722343 energy(sigma->0) = 789.68319363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6851716E+03 (-0.6674623E+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 = 1745.70963053
-Hartree energ DENC = -7254.91846088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75463104
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00421898
eigenvalues EBANDS = -1133.84927887
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.51460946 eV
energy without entropy = 104.51039048 energy(sigma->0) = 104.51320313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1634675E+03 (-0.1627714E+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 = 1745.70963053
-Hartree energ DENC = -7254.91846088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75463104
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00197076
eigenvalues EBANDS = -1297.31457336
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95293325 eV
energy without entropy = -58.95490401 energy(sigma->0) = -58.95359017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4784314E+01 (-0.4770225E+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 = 1745.70963053
-Hartree energ DENC = -7254.91846088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75463104
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01203393
eigenvalues EBANDS = -1302.10895099
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.73724772 eV
energy without entropy = -63.74928164 energy(sigma->0) = -63.74125903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.8387458E-01 (-0.8378087E-01)
number of electron 76.0000066 magnetization
augmentation part 12.1121152 magnetization
Broyden mixing:
rms(total) = 0.20354E+01 rms(broyden)= 0.20313E+01
rms(prec ) = 0.25479E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7254.91846088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75463104
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01203160
eigenvalues EBANDS = -1302.19282324
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.82112230 eV
energy without entropy = -63.83315389 energy(sigma->0) = -63.82513283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) :-0.1537637E+00 (-0.1194399E+02)
number of electron 76.0000088 magnetization
augmentation part 10.9079981 magnetization
Broyden mixing:
rms(total) = 0.19897E+01 rms(broyden)= 0.19826E+01
rms(prec ) = 0.25366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
0.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7362.18076453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80412841
PAW double counting = 6434.03603133 -6449.08426359
entropy T*S EENTRO = 0.01857123
eigenvalues EBANDS = -1199.01072318
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.97488603 eV
energy without entropy = -63.99345725 energy(sigma->0) = -63.98107644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.5937267E+01 (-0.1405061E+01)
number of electron 76.0000086 magnetization
augmentation part 11.1292121 magnetization
Broyden mixing:
rms(total) = 0.83286E+00 rms(broyden)= 0.83052E+00
rms(prec ) = 0.94623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
1.0628 0.5633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7354.31415439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40671499
PAW double counting = 6893.28981600 -6907.14335769
entropy T*S EENTRO = 0.01877917
eigenvalues EBANDS = -1201.73755180
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.03761941 eV
energy without entropy = -58.05639857 energy(sigma->0) = -58.04387913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3466914E+00 (-0.1064636E+01)
number of electron 76.0000056 magnetization
augmentation part 11.2979298 magnetization
Broyden mixing:
rms(total) = 0.90322E+00 rms(broyden)= 0.89759E+00
rms(prec ) = 0.12829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
1.5742 0.4882 0.4882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7357.63404005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73417014
PAW double counting = 7620.74625431 -7633.77808133
entropy T*S EENTRO = 0.01692822
eigenvalues EBANDS = -1199.91167637
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38431076 eV
energy without entropy = -58.40123898 energy(sigma->0) = -58.38995350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1051
total energy-change (2. order) :-0.1356395E+00 (-0.1716770E+01)
number of electron 76.0000089 magnetization
augmentation part 10.9802260 magnetization
Broyden mixing:
rms(total) = 0.10358E+01 rms(broyden)= 0.10271E+01
rms(prec ) = 0.14244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
1.7317 0.9728 0.3895 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7365.21588426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21562866
PAW double counting = 8134.70600211 -8147.41143775
entropy T*S EENTRO = 0.02031728
eigenvalues EBANDS = -1193.27671064
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.51995029 eV
energy without entropy = -58.54026757 energy(sigma->0) = -58.52672272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.6473776E-01 (-0.2022083E+01)
number of electron 76.0000055 magnetization
augmentation part 11.2964213 magnetization
Broyden mixing:
rms(total) = 0.94936E+00 rms(broyden)= 0.93998E+00
rms(prec ) = 0.13640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9465
2.1618 1.0021 0.8244 0.3721 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7364.05058230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18477144
PAW double counting = 8370.80755499 -8383.08596278
entropy T*S EENTRO = 0.01301152
eigenvalues EBANDS = -1194.89561524
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58468806 eV
energy without entropy = -58.59769958 energy(sigma->0) = -58.58902523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 977
total energy-change (2. order) : 0.6345708E+00 (-0.1648141E+00)
number of electron 76.0000069 magnetization
augmentation part 11.1943832 magnetization
Broyden mixing:
rms(total) = 0.48928E+00 rms(broyden)= 0.48856E+00
rms(prec ) = 0.69699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
2.2218 1.0729 0.6639 0.6639 0.3756 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.40658375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44154043
PAW double counting = 8605.47702164 -8617.54818535
entropy T*S EENTRO = 0.02457458
eigenvalues EBANDS = -1190.38061910
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.95011724 eV
energy without entropy = -57.97469182 energy(sigma->0) = -57.95830876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.4091373E-01 (-0.1579916E+00)
number of electron 76.0000084 magnetization
augmentation part 11.0702550 magnetization
Broyden mixing:
rms(total) = 0.33455E+00 rms(broyden)= 0.32744E+00
rms(prec ) = 0.45041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
2.2185 1.0954 0.8383 0.5932 0.5932 0.3501 0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.97612302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46665053
PAW double counting = 8624.60497124 -8636.64067348
entropy T*S EENTRO = 0.04210509
eigenvalues EBANDS = -1189.84826818
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.90920350 eV
energy without entropy = -57.95130859 energy(sigma->0) = -57.92323853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.1136796E-01 (-0.1071958E-01)
number of electron 76.0000080 magnetization
augmentation part 11.0967379 magnetization
Broyden mixing:
rms(total) = 0.17400E+00 rms(broyden)= 0.17392E+00
rms(prec ) = 0.23448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
2.2079 1.2785 0.8417 0.8417 0.9507 0.3558 0.3558 0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.66755906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43568842
PAW double counting = 8608.66602319 -8620.67345579
entropy T*S EENTRO = 0.04910058
eigenvalues EBANDS = -1190.14976719
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.89783554 eV
energy without entropy = -57.94693612 energy(sigma->0) = -57.91420240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.4276534E-01 (-0.8237640E-01)
number of electron 76.0000067 magnetization
augmentation part 11.1898655 magnetization
Broyden mixing:
rms(total) = 0.41083E+00 rms(broyden)= 0.40771E+00
rms(prec ) = 0.59084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
2.1072 2.1072 0.9708 0.9708 0.7304 0.7304 0.3585 0.3585 0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.41942507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41992999
PAW double counting = 8579.52444049 -8591.49600424
entropy T*S EENTRO = 0.04986295
eigenvalues EBANDS = -1190.46153931
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.94060088 eV
energy without entropy = -57.99046383 energy(sigma->0) = -57.95722186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.5379354E-01 (-0.8247070E-01)
number of electron 76.0000079 magnetization
augmentation part 11.0926182 magnetization
Broyden mixing:
rms(total) = 0.18486E+00 rms(broyden)= 0.17949E+00
rms(prec ) = 0.25612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9926
2.5568 1.9926 1.0416 0.9022 0.9022 0.6677 0.6677 0.3590 0.3590 0.4767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.57592982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44146542
PAW double counting = 8552.80666094 -8564.74360455
entropy T*S EENTRO = 0.04603420
eigenvalues EBANDS = -1190.30356785
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.88680734 eV
energy without entropy = -57.93284154 energy(sigma->0) = -57.90215207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.2218214E-01 (-0.2319032E-01)
number of electron 76.0000072 magnetization
augmentation part 11.1443801 magnetization
Broyden mixing:
rms(total) = 0.13829E+00 rms(broyden)= 0.13680E+00
rms(prec ) = 0.19844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0116
2.5923 1.8870 1.2410 0.9222 0.8713 0.8713 0.7591 0.7591 0.3587 0.3587
0.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.53416072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42798132
PAW double counting = 8551.10839357 -8563.01899335
entropy T*S EENTRO = 0.04457847
eigenvalues EBANDS = -1190.37892309
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.90898947 eV
energy without entropy = -57.95356795 energy(sigma->0) = -57.92384896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3067133E-02 (-0.6949185E-03)
number of electron 76.0000074 magnetization
augmentation part 11.1361475 magnetization
Broyden mixing:
rms(total) = 0.88613E-01 rms(broyden)= 0.88610E-01
rms(prec ) = 0.12856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
2.7811 2.0498 2.0498 1.0097 1.0097 0.8625 0.8625 0.6757 0.6757 0.3588
0.3588 0.4945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.51093732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42720977
PAW double counting = 8548.53863904 -8560.44237667
entropy T*S EENTRO = 0.04476896
eigenvalues EBANDS = -1190.40536044
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.90592234 eV
energy without entropy = -57.95069130 energy(sigma->0) = -57.92084533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1437065E-02 (-0.4205924E-02)
number of electron 76.0000077 magnetization
augmentation part 11.1134923 magnetization
Broyden mixing:
rms(total) = 0.44709E-01 rms(broyden)= 0.43026E-01
rms(prec ) = 0.61081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
2.7391 2.3286 1.7181 1.0469 1.0469 0.8522 0.8522 0.9215 0.6778 0.6778
0.3589 0.3589 0.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.53041834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42883007
PAW double counting = 8546.87072771 -8558.77265987
entropy T*S EENTRO = 0.04512929
eigenvalues EBANDS = -1190.39110258
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.90735941 eV
energy without entropy = -57.95248869 energy(sigma->0) = -57.92240250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3911571E-02 (-0.3144886E-03)
number of electron 76.0000076 magnetization
augmentation part 11.1195262 magnetization
Broyden mixing:
rms(total) = 0.10921E-01 rms(broyden)= 0.10901E-01
rms(prec ) = 0.14997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
2.9642 2.5399 1.5839 1.2302 1.2302 0.8387 0.8387 0.8944 0.8944 0.6602
0.6602 0.3589 0.3589 0.4958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.45515924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42257027
PAW double counting = 8544.55844268 -8556.46089732
entropy T*S EENTRO = 0.04460747
eigenvalues EBANDS = -1190.46296916
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91127098 eV
energy without entropy = -57.95587845 energy(sigma->0) = -57.92614013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1516322E-02 (-0.4733680E-03)
number of electron 76.0000077 magnetization
augmentation part 11.1122622 magnetization
Broyden mixing:
rms(total) = 0.53588E-01 rms(broyden)= 0.53440E-01
rms(prec ) = 0.76649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
3.5445 2.6294 1.9496 1.9496 1.0509 1.0509 0.8788 0.8788 0.3589 0.3589
0.8191 0.8191 0.6776 0.6776 0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.45323104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42188090
PAW double counting = 8543.75922075 -8555.66537107
entropy T*S EENTRO = 0.04467949
eigenvalues EBANDS = -1190.46210065
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91278730 eV
energy without entropy = -57.95746679 energy(sigma->0) = -57.92768046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.1238742E-02 (-0.3457187E-03)
number of electron 76.0000076 magnetization
augmentation part 11.1183223 magnetization
Broyden mixing:
rms(total) = 0.15502E-01 rms(broyden)= 0.15259E-01
rms(prec ) = 0.21878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
4.5416 2.4368 2.4368 1.9158 1.0593 1.0593 0.8474 0.8474 0.9680 0.9680
0.3589 0.3589 0.6720 0.6720 0.8115 0.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.44424223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42094595
PAW double counting = 8546.58898038 -8558.49864686
entropy T*S EENTRO = 0.04480665
eigenvalues EBANDS = -1190.46552678
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91154856 eV
energy without entropy = -57.95635521 energy(sigma->0) = -57.92648411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1065922E-02 (-0.7594024E-04)
number of electron 76.0000076 magnetization
augmentation part 11.1213076 magnetization
Broyden mixing:
rms(total) = 0.46924E-02 rms(broyden)= 0.41813E-02
rms(prec ) = 0.55874E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
4.7216 2.5901 2.5901 1.7998 1.1802 1.1802 0.8595 0.8595 0.3589 0.3589
1.0075 0.9336 0.8303 0.8303 0.6741 0.6741 0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.42382909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41910145
PAW double counting = 8547.40936959 -8559.31848210
entropy T*S EENTRO = 0.04488060
eigenvalues EBANDS = -1190.48578925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91261448 eV
energy without entropy = -57.95749508 energy(sigma->0) = -57.92757468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.4009989E-03 (-0.6408107E-05)
number of electron 76.0000076 magnetization
augmentation part 11.1205814 magnetization
Broyden mixing:
rms(total) = 0.24619E-02 rms(broyden)= 0.24600E-02
rms(prec ) = 0.34794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
5.7319 2.5747 2.5747 1.9233 1.9233 1.0203 1.0203 0.8457 0.8457 0.3589
0.3589 0.6725 0.6725 0.8677 0.8677 1.0029 1.0029 0.4963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.42359575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41933281
PAW double counting = 8547.60556712 -8559.51502781
entropy T*S EENTRO = 0.04480183
eigenvalues EBANDS = -1190.48622800
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91301548 eV
energy without entropy = -57.95781731 energy(sigma->0) = -57.92794942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7692507E-04 (-0.1726142E-04)
number of electron 76.0000075 magnetization
augmentation part 11.1220098 magnetization
Broyden mixing:
rms(total) = 0.63068E-02 rms(broyden)= 0.62602E-02
rms(prec ) = 0.89890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
6.2375 2.7773 2.7773 2.5553 1.7495 1.1387 1.1387 1.0769 1.0769 0.3589
0.3589 0.8567 0.8567 0.8662 0.8662 0.6732 0.6732 0.4963 0.7824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.41065976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41882159
PAW double counting = 8547.05909652 -8558.96833811
entropy T*S EENTRO = 0.04471757
eigenvalues EBANDS = -1190.49886453
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91309240 eV
energy without entropy = -57.95780997 energy(sigma->0) = -57.92799826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.1794556E-04 (-0.5872718E-05)
number of electron 76.0000076 magnetization
augmentation part 11.1212258 magnetization
Broyden mixing:
rms(total) = 0.16745E-02 rms(broyden)= 0.16488E-02
rms(prec ) = 0.23009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
7.2349 2.8071 2.8071 2.5878 1.6476 1.6476 1.1237 1.1237 0.8552 0.8552
0.3589 0.3589 0.6732 0.6732 0.4963 1.0177 0.8349 0.8349 0.8450 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.40859417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41879828
PAW double counting = 8546.73592190 -8558.64485740
entropy T*S EENTRO = 0.04469091
eigenvalues EBANDS = -1190.50120418
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91311035 eV
energy without entropy = -57.95780126 energy(sigma->0) = -57.92800732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2902856E-04 (-0.4367330E-06)
number of electron 76.0000076 magnetization
augmentation part 11.1210599 magnetization
Broyden mixing:
rms(total) = 0.76466E-03 rms(broyden)= 0.74906E-03
rms(prec ) = 0.98527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
7.3690 3.0969 2.4282 2.4282 2.0464 1.3802 1.2139 1.2139 0.3589 0.3589
1.1475 0.8578 0.8578 0.4963 0.6731 0.6731 0.9317 0.9317 0.8650 0.8650
0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.40810822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41875898
PAW double counting = 8546.75025025 -8558.65894705
entropy T*S EENTRO = 0.04469466
eigenvalues EBANDS = -1190.50192231
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91313938 eV
energy without entropy = -57.95783403 energy(sigma->0) = -57.92803760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1107540E-04 (-0.1616791E-06)
number of electron 76.0000076 magnetization
augmentation part 11.1209613 magnetization
Broyden mixing:
rms(total) = 0.21941E-03 rms(broyden)= 0.20456E-03
rms(prec ) = 0.26492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
7.5899 3.2201 2.5854 2.5854 2.0198 1.5359 1.5359 1.1696 1.1696 0.3589
0.3589 0.8567 0.8567 0.6732 0.6732 0.4963 0.9978 0.9978 0.8659 0.8659
0.8374 0.8374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.40992665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41882527
PAW double counting = 8546.89455461 -8558.80326131
entropy T*S EENTRO = 0.04472077
eigenvalues EBANDS = -1190.50019747
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91315045 eV
energy without entropy = -57.95787122 energy(sigma->0) = -57.92805737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.8836744E-05 (-0.2351606E-06)
number of electron 76.0000076 magnetization
augmentation part 11.1209613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1745.70963053
-Hartree energ DENC = -7368.41003168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41882355
PAW double counting = 8546.86355973 -8558.77222234
entropy T*S EENTRO = 0.04473041
eigenvalues EBANDS = -1190.50015327
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91315929 eV
energy without entropy = -57.95788970 energy(sigma->0) = -57.92806943
--------------------------------------------------------------------------------------------------------
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 -96.3433 2 -96.5292 3 -76.6220 4 -86.3677 5 -86.2630
6 -86.1953 7 -85.4305 8 -85.4823 9 -87.5975 10 -85.5037
11 -86.4113 12 -84.2634
E-fermi : -6.9445 XC(G=0): -2.1982 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.0927 2.00000
2 -30.9024 2.00000
3 -30.5175 2.00000
4 -30.2794 2.00000
5 -30.1760 2.00000
6 -29.8479 2.00000
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18 -12.2363 2.00000
19 -11.9476 2.00000
20 -11.6435 2.00000
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22 -11.2468 2.00000
23 -11.1298 2.00000
24 -11.0859 2.00000
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34 -9.1451 2.00000
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41 -1.6710 -0.00000
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44 1.0616 0.00000
45 1.3158 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.0939 2.00000
2 -30.9040 2.00000
3 -30.5183 2.00000
4 -30.2807 2.00000
5 -30.1771 2.00000
6 -29.8491 2.00000
7 -29.4700 2.00000
8 -29.2043 2.00000
9 -26.7540 2.00000
10 -20.5175 2.00000
11 -14.7283 2.00000
12 -14.2471 2.00000
13 -13.4014 2.00000
14 -13.0793 2.00000
15 -12.6830 2.00000
16 -12.4860 2.00000
17 -12.4103 2.00000
18 -12.2376 2.00000
19 -11.9490 2.00000
20 -11.6446 2.00000
21 -11.5034 2.00000
22 -11.2479 2.00000
23 -11.1316 2.00000
24 -11.0874 2.00000
25 -10.7139 2.00000
26 -10.5768 2.00000
27 -10.5459 2.00000
28 -10.4492 2.00000
29 -10.3780 2.00000
30 -10.1168 2.00000
31 -10.0673 2.00000
32 -9.5923 2.00000
33 -9.1896 2.00000
34 -9.1466 2.00000
35 -8.0923 2.00000
36 -7.9255 2.00000
37 -7.6962 2.00000
38 -7.1536 2.05841
39 -6.7359 -0.05810
40 -2.4477 -0.00000
41 -1.6754 -0.00000
42 -0.4610 0.00000
43 0.7941 0.00000
44 1.0561 0.00000
45 1.1462 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.0940 2.00000
2 -30.9038 2.00000
3 -30.5186 2.00000
4 -30.2808 2.00000
5 -30.1771 2.00000
6 -29.8489 2.00000
7 -29.4699 2.00000
8 -29.2044 2.00000
9 -26.7540 2.00000
10 -20.5175 2.00000
11 -14.7289 2.00000
12 -14.2474 2.00000
13 -13.4008 2.00000
14 -13.0781 2.00000
15 -12.6827 2.00000
16 -12.4880 2.00000
17 -12.4079 2.00000
18 -12.2401 2.00000
19 -11.9483 2.00000
20 -11.6445 2.00000
21 -11.5024 2.00000
22 -11.2455 2.00000
23 -11.1316 2.00000
24 -11.0872 2.00000
25 -10.7141 2.00000
26 -10.5758 2.00000
27 -10.5488 2.00000
28 -10.4511 2.00000
29 -10.3787 2.00000
30 -10.1169 2.00000
31 -10.0678 2.00000
32 -9.5917 2.00000
33 -9.1896 2.00000
34 -9.1452 2.00000
35 -8.0929 2.00000
36 -7.9257 2.00000
37 -7.6961 2.00000
38 -7.1533 2.05824
39 -6.7365 -0.05759
40 -2.4262 -0.00000
41 -1.6530 -0.00000
42 -0.5846 0.00000
43 0.7307 0.00000
44 1.2011 0.00000
45 1.3434 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.0940 2.00000
2 -30.9035 2.00000
3 -30.5186 2.00000
4 -30.2810 2.00000
5 -30.1773 2.00000
6 -29.8488 2.00000
7 -29.4699 2.00000
8 -29.2044 2.00000
9 -26.7539 2.00000
10 -20.5175 2.00000
11 -14.7282 2.00000
12 -14.2471 2.00000
13 -13.4015 2.00000
14 -13.0791 2.00000
15 -12.6830 2.00000
16 -12.4862 2.00000
17 -12.4103 2.00000
18 -12.2378 2.00000
19 -11.9493 2.00000
20 -11.6445 2.00000
21 -11.5035 2.00000
22 -11.2479 2.00000
23 -11.1310 2.00000
24 -11.0873 2.00000
25 -10.7138 2.00000
26 -10.5767 2.00000
27 -10.5459 2.00000
28 -10.4495 2.00000
29 -10.3779 2.00000
30 -10.1169 2.00000
31 -10.0676 2.00000
32 -9.5925 2.00000
33 -9.1895 2.00000
34 -9.1467 2.00000
35 -8.0920 2.00000
36 -7.9250 2.00000
37 -7.6962 2.00000
38 -7.1538 2.05862
39 -6.7359 -0.05809
40 -2.4462 -0.00000
41 -1.6712 -0.00000
42 -0.4467 0.00000
43 0.5887 0.00000
44 1.0437 0.00000
45 1.4423 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.0940 2.00000
2 -30.9037 2.00000
3 -30.5185 2.00000
4 -30.2806 2.00000
5 -30.1772 2.00000
6 -29.8487 2.00000
7 -29.4697 2.00000
8 -29.2046 2.00000
9 -26.7537 2.00000
10 -20.5175 2.00000
11 -14.7289 2.00000
12 -14.2474 2.00000
13 -13.4010 2.00000
14 -13.0778 2.00000
15 -12.6826 2.00000
16 -12.4880 2.00000
17 -12.4079 2.00000
18 -12.2402 2.00000
19 -11.9484 2.00000
20 -11.6445 2.00000
21 -11.5018 2.00000
22 -11.2458 2.00000
23 -11.1316 2.00000
24 -11.0870 2.00000
25 -10.7142 2.00000
26 -10.5754 2.00000
27 -10.5490 2.00000
28 -10.4509 2.00000
29 -10.3786 2.00000
30 -10.1170 2.00000
31 -10.0674 2.00000
32 -9.5919 2.00000
33 -9.1896 2.00000
34 -9.1448 2.00000
35 -8.0927 2.00000
36 -7.9260 2.00000
37 -7.6954 2.00000
38 -7.1532 2.05812
39 -6.7367 -0.05745
40 -2.4248 -0.00000
41 -1.6546 -0.00000
42 -0.5530 0.00000
43 0.8869 0.00000
44 1.0621 0.00000
45 1.1893 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.0940 2.00000
2 -30.9039 2.00000
3 -30.5186 2.00000
4 -30.2804 2.00000
5 -30.1772 2.00000
6 -29.8488 2.00000
7 -29.4697 2.00000
8 -29.2045 2.00000
9 -26.7537 2.00000
10 -20.5175 2.00000
11 -14.7289 2.00000
12 -14.2473 2.00000
13 -13.4008 2.00000
14 -13.0778 2.00000
15 -12.6826 2.00000
16 -12.4880 2.00000
17 -12.4080 2.00000
18 -12.2403 2.00000
19 -11.9482 2.00000
20 -11.6444 2.00000
21 -11.5019 2.00000
22 -11.2456 2.00000
23 -11.1318 2.00000
24 -11.0871 2.00000
25 -10.7141 2.00000
26 -10.5755 2.00000
27 -10.5489 2.00000
28 -10.4512 2.00000
29 -10.3788 2.00000
30 -10.1171 2.00000
31 -10.0674 2.00000
32 -9.5919 2.00000
33 -9.1898 2.00000
34 -9.1448 2.00000
35 -8.0927 2.00000
36 -7.9255 2.00000
37 -7.6958 2.00000
38 -7.1534 2.05826
39 -6.7363 -0.05777
40 -2.4241 -0.00000
41 -1.6509 -0.00000
42 -0.5432 0.00000
43 0.7778 0.00000
44 0.9794 0.00000
45 1.1459 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.0940 2.00000
2 -30.9037 2.00000
3 -30.5185 2.00000
4 -30.2807 2.00000
5 -30.1770 2.00000
6 -29.8491 2.00000
7 -29.4697 2.00000
8 -29.2042 2.00000
9 -26.7538 2.00000
10 -20.5175 2.00000
11 -14.7281 2.00000
12 -14.2471 2.00000
13 -13.4013 2.00000
14 -13.0793 2.00000
15 -12.6829 2.00000
16 -12.4860 2.00000
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18 -12.2373 2.00000
19 -11.9492 2.00000
20 -11.6445 2.00000
21 -11.5033 2.00000
22 -11.2478 2.00000
23 -11.1316 2.00000
24 -11.0872 2.00000
25 -10.7137 2.00000
26 -10.5766 2.00000
27 -10.5458 2.00000
28 -10.4493 2.00000
29 -10.3780 2.00000
30 -10.1168 2.00000
31 -10.0676 2.00000
32 -9.5923 2.00000
33 -9.1896 2.00000
34 -9.1467 2.00000
35 -8.0919 2.00000
36 -7.9250 2.00000
37 -7.6961 2.00000
38 -7.1540 2.05875
39 -6.7357 -0.05825
40 -2.4451 -0.00000
41 -1.6725 -0.00000
42 -0.4209 0.00000
43 0.7090 0.00000
44 0.9950 0.00000
45 1.3182 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.0930 2.00000
2 -30.9029 2.00000
3 -30.5176 2.00000
4 -30.2795 2.00000
5 -30.1760 2.00000
6 -29.8478 2.00000
7 -29.4687 2.00000
8 -29.2033 2.00000
9 -26.7526 2.00000
10 -20.5172 2.00000
11 -14.7282 2.00000
12 -14.2470 2.00000
13 -13.4001 2.00000
14 -13.0772 2.00000
15 -12.6817 2.00000
16 -12.4874 2.00000
17 -12.4069 2.00000
18 -12.2391 2.00000
19 -11.9473 2.00000
20 -11.6437 2.00000
21 -11.5010 2.00000
22 -11.2447 2.00000
23 -11.1309 2.00000
24 -11.0861 2.00000
25 -10.7130 2.00000
26 -10.5743 2.00000
27 -10.5482 2.00000
28 -10.4499 2.00000
29 -10.3776 2.00000
30 -10.1156 2.00000
31 -10.0664 2.00000
32 -9.5907 2.00000
33 -9.1886 2.00000
34 -9.1436 2.00000
35 -8.0916 2.00000
36 -7.9248 2.00000
37 -7.6946 2.00000
38 -7.1521 2.05728
39 -6.7351 -0.05868
40 -2.4222 -0.00000
41 -1.6504 -0.00000
42 -0.5154 0.00000
43 0.8696 0.00000
44 1.1204 0.00000
45 1.1881 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
19.919 27.800 0.005 -0.001 0.001 0.009 -0.001 0.002
27.800 38.804 0.007 -0.001 0.002 0.013 -0.002 0.003
0.005 0.007 4.387 -0.001 0.001 8.186 -0.002 0.003
-0.001 -0.001 -0.001 4.390 0.000 -0.002 8.192 0.000
0.001 0.002 0.001 0.000 4.390 0.003 0.000 8.192
0.009 0.013 8.186 -0.002 0.003 15.286 -0.003 0.005
-0.001 -0.002 -0.002 8.192 0.000 -0.003 15.298 0.000
0.002 0.003 0.003 0.000 8.192 0.005 0.000 15.297
total augmentation occupancy for first ion, spin component: 1
12.524 -6.780 1.349 0.122 -0.769 -0.556 -0.048 0.318
-6.780 3.915 -0.926 -0.086 0.514 0.358 0.030 -0.200
1.349 -0.926 5.099 -0.379 0.823 -1.626 0.159 -0.357
0.122 -0.086 -0.379 6.353 0.097 0.159 -2.183 -0.041
-0.769 0.514 0.823 0.097 5.819 -0.357 -0.041 -1.963
-0.556 0.358 -1.626 0.159 -0.357 0.550 -0.065 0.148
-0.048 0.030 0.159 -2.183 -0.041 -0.065 0.786 0.016
0.318 -0.200 -0.357 -0.041 -1.963 0.148 0.016 0.696
------------------------ 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 250.15021 2801.99991 -1306.44528 -55.52482 -57.50398 -357.53180
Hartree 2067.92423 4584.59381 715.89672 -78.69634 -7.74747 -260.29242
E(xc) -406.48331 -407.02445 -407.59436 0.18661 -0.09422 -0.44054
Local -3385.09175 -8498.80813 -496.65560 141.08167 52.65224 613.69285
n-local -305.19619 -309.68416 -301.44375 -1.42970 -2.26380 1.38085
augment 148.18921 153.89924 149.87486 -0.01443 2.64286 -0.04198
Kinetic 1598.58747 1643.40560 1614.67722 -7.42022 13.61748 7.82190
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8414920 -11.5395423 -11.6115475 -1.8172309 1.3031090 4.5888656
in kB -18.9721700 -18.4883931 -18.6037581 -2.9115262 2.0878117 7.3521765
external PRESSURE = -18.6881071 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
-----------------------------------------------------------------------------------------------
0.239E+02 -.293E+02 -.527E+01 -.247E+02 0.287E+02 0.536E+01 0.458E+00 0.175E+00 0.275E+00 0.324E-02 -.564E-02 -.178E-03
-.987E+01 -.402E+01 -.420E+02 -.135E+01 -.511E+01 0.408E+02 0.119E+02 0.973E+01 0.142E+01 -.420E-02 0.469E-02 0.152E-02
0.798E+02 0.105E+02 -.700E+02 -.956E+02 -.316E+02 0.805E+02 0.159E+02 0.220E+02 -.101E+02 -.117E-02 0.717E-02 0.281E-03
0.386E+02 -.199E+03 0.332E+03 -.367E+02 0.226E+03 -.376E+03 -.189E+01 -.270E+02 0.438E+02 0.183E-02 -.669E-02 0.270E-02
-.135E+03 -.192E+03 -.308E+03 0.158E+03 0.218E+03 0.344E+03 -.232E+02 -.262E+02 -.366E+02 0.912E-05 -.766E-02 -.289E-02
0.381E+03 -.512E+02 -.107E+03 -.429E+03 0.406E+02 0.121E+03 0.478E+02 0.107E+02 -.137E+02 0.663E-02 -.311E-02 -.120E-02
0.337E+03 -.333E+02 -.231E+03 -.372E+03 0.501E+02 0.254E+03 0.359E+02 -.162E+02 -.239E+02 0.222E-02 0.605E-02 -.681E-03
-.364E+01 0.268E+03 -.299E+03 0.810E+01 -.305E+03 0.330E+03 -.361E+01 0.374E+02 -.317E+02 -.571E-02 -.977E-04 0.318E-02
-.446E+03 -.159E+03 0.927E+02 0.490E+03 0.169E+03 -.106E+03 -.444E+02 -.969E+01 0.136E+02 -.172E-01 0.178E-02 0.579E-02
0.260E+03 0.186E+03 0.348E+03 -.282E+03 -.205E+03 -.392E+03 0.207E+02 0.182E+02 0.430E+02 -.447E-02 0.175E-02 -.153E-03
-.158E+03 -.368E+01 0.363E+03 0.177E+03 0.143E+02 -.382E+03 -.198E+02 -.105E+02 0.200E+02 -.143E-01 0.205E-01 -.583E-02
-.397E+03 0.195E+03 -.779E+02 0.407E+03 -.200E+03 0.800E+02 -.981E+01 0.360E+01 -.155E+01 0.182E-02 0.153E-04 0.331E-02
-----------------------------------------------------------------------------------------------
-.298E+02 -.122E+02 -.443E+01 -.227E-12 -.853E-13 0.199E-12 0.298E+02 0.122E+02 0.443E+01 -.313E-01 0.188E-01 0.584E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.10888 7.68575 5.35590 -0.274985 -0.434186 0.357295
3.22965 3.68707 5.25410 0.646825 0.596069 0.239173
3.91078 6.04042 5.21185 0.056072 0.847441 0.292355
3.17106 8.49955 4.00906 0.044863 -0.008395 -0.141800
3.84862 8.49442 6.50669 -0.099055 -0.243158 -0.247572
1.61540 7.36271 5.77575 0.153266 0.141699 -0.091402
2.00602 4.38636 6.07336 0.925831 0.556589 -0.662741
3.40255 2.47935 6.27964 0.845052 0.208799 -0.216335
5.19191 6.46540 4.82394 -0.248353 -0.256095 0.327071
2.56818 3.13722 3.96441 -1.358013 -0.829839 -1.154110
4.53668 4.25336 4.10518 -1.204572 0.159258 0.737715
5.65430 3.23589 5.11283 0.513069 -0.738182 0.560351
-----------------------------------------------------------------------------------
total drift: 0.018692 0.025224 0.010085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.9131592887 eV
energy without entropy= -57.9578896991 energy(sigma->0) = -57.92806943
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.933 0.484 2.049
2 0.595 0.847 0.459 1.901
3 1.067 1.828 0.023 2.918
4 1.477 3.745 0.006 5.228
5 1.477 3.739 0.006 5.222
6 1.477 3.743 0.006 5.225
7 1.477 3.732 0.005 5.214
8 1.477 3.741 0.006 5.224
9 1.497 3.625 0.012 5.134
10 1.475 3.770 0.007 5.252
11 1.503 3.617 0.005 5.126
12 1.500 3.571 0.002 5.073
--------------------------------------------------
tot 15.65 36.89 1.02 53.57
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 200.707
User time (sec): 199.636
System time (sec): 1.072
Elapsed time (sec): 200.877
Maximum memory used (kb): 921884.
Average memory used (kb): N/A
Minor page faults: 207192
Major page faults: 0
Voluntary context switches: 2942