./iterations/neb0_image06_iter84_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 03:44:32
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 0.770 0.542- 6 1.57 4 1.57 5 1.58 3 1.85
2 0.329 0.350 0.507- 8 1.58 10 1.59 7 1.62 11 1.64
3 0.422 0.625 0.559- 9 1.35 1 1.85
4 0.320 0.832 0.398- 1 1.57
5 0.370 0.862 0.654- 1 1.58
6 0.158 0.735 0.576- 1 1.57
7 0.227 0.458 0.572- 2 1.62
8 0.355 0.257 0.632- 2 1.58
9 0.535 0.665 0.497- 3 1.35
10 0.240 0.267 0.403- 2 1.59
11 0.408 0.454 0.408- 2 1.64
12 0.554 0.298 0.500-
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)
0.307643580 0.769637280 0.541547410
0.328949120 0.349753730 0.506609290
0.421512010 0.624931040 0.559120710
0.319606350 0.831793950 0.397512690
0.369811780 0.862311190 0.654099280
0.158337770 0.735068980 0.576191130
0.226574510 0.457745940 0.571576990
0.355391310 0.257118900 0.632342270
0.534833740 0.665313530 0.497295500
0.240230300 0.267360490 0.403037460
0.407752610 0.454030620 0.407882060
0.553760630 0.297686150 0.500055970
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)
0.30764358 0.76963728 0.54154741
0.32894912 0.34975373 0.50660929
0.42151201 0.62493104 0.55912071
0.31960635 0.83179395 0.39751269
0.36981178 0.86231119 0.65409928
0.15833777 0.73506898 0.57619113
0.22657451 0.45774594 0.57157699
0.35539131 0.25711890 0.63234227
0.53483374 0.66531353 0.49729550
0.24023030 0.26736049 0.40303746
0.40775261 0.45403062 0.40788206
0.55376063 0.29768615 0.50005597
position of ions in cartesian coordinates (Angst):
3.07643580 7.69637280 5.41547410
3.28949120 3.49753730 5.06609290
4.21512010 6.24931040 5.59120710
3.19606350 8.31793950 3.97512690
3.69811780 8.62311190 6.54099280
1.58337770 7.35068980 5.76191130
2.26574510 4.57745940 5.71576990
3.55391310 2.57118900 6.32342270
5.34833740 6.65313530 4.97295500
2.40230300 2.67360490 4.03037460
4.07752610 4.54030620 4.07882060
5.53760630 2.97686150 5.00055970
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2276
Maximum index for augmentation-charges 4051 (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) : 0.7894318E+03 (-0.2593874E+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 = 1718.99253344
-Hartree energ DENC = -7221.44039993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81877949
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01052829
eigenvalues EBANDS = -455.74240745
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.43184591 eV
energy without entropy = 789.44237420 energy(sigma->0) = 789.43535534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6877037E+03 (-0.6707787E+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 = 1718.99253344
-Hartree energ DENC = -7221.44039993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81877949
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00206701
eigenvalues EBANDS = -1143.45867827
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.72817038 eV
energy without entropy = 101.72610337 energy(sigma->0) = 101.72748138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1636984E+03 (-0.1631890E+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 = 1718.99253344
-Hartree energ DENC = -7221.44039993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81877949
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01078893
eigenvalues EBANDS = -1307.16576557
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.97019499 eV
energy without entropy = -61.98098392 energy(sigma->0) = -61.97379130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4477709E+01 (-0.4448549E+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 = 1718.99253344
-Hartree energ DENC = -7221.44039993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81877949
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162409
eigenvalues EBANDS = -1311.64430960
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.44790386 eV
energy without entropy = -66.45952795 energy(sigma->0) = -66.45177856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.8964522E-01 (-0.8953073E-01)
number of electron 75.9999882 magnetization
augmentation part 12.0765870 magnetization
Broyden mixing:
rms(total) = 0.20185E+01 rms(broyden)= 0.20149E+01
rms(prec ) = 0.24496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7221.44039993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81877949
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1311.73392707
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.53754908 eV
energy without entropy = -66.54914542 energy(sigma->0) = -66.54141453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) : 0.3769028E+01 (-0.6166821E+01)
number of electron 75.9999847 magnetization
augmentation part 10.9800681 magnetization
Broyden mixing:
rms(total) = 0.21552E+01 rms(broyden)= 0.21478E+01
rms(prec ) = 0.28481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4727
0.4727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7322.55536028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63852634
PAW double counting = 6495.80424568 -6510.70987848
entropy T*S EENTRO = -0.01359815
eigenvalues EBANDS = -1210.65749331
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.76852098 eV
energy without entropy = -62.75492283 energy(sigma->0) = -62.76398826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1025468E+01 (-0.7768617E+01)
number of electron 75.9999889 magnetization
augmentation part 11.2961030 magnetization
Broyden mixing:
rms(total) = 0.10442E+01 rms(broyden)= 0.10340E+01
rms(prec ) = 0.13488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
1.3200 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7321.05403591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47368669
PAW double counting = 6910.55161958 -6924.54484672
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1211.90611023
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.74305282 eV
energy without entropy = -61.75464937 energy(sigma->0) = -61.74691833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 926
total energy-change (2. order) : 0.1213109E+01 (-0.1075867E+00)
number of electron 75.9999892 magnetization
augmentation part 11.2127234 magnetization
Broyden mixing:
rms(total) = 0.65482E+00 rms(broyden)= 0.65413E+00
rms(prec ) = 0.93338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
0.3398 1.0113 2.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7331.93033527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20471916
PAW double counting = 7937.04779844 -7950.25460387
entropy T*S EENTRO = 0.01159673
eigenvalues EBANDS = -1201.33415611
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.52994370 eV
energy without entropy = -60.54154043 energy(sigma->0) = -60.53380928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4090408E-01 (-0.1268221E+01)
number of electron 75.9999841 magnetization
augmentation part 11.0074971 magnetization
Broyden mixing:
rms(total) = 0.15686E+01 rms(broyden)= 0.15611E+01
rms(prec ) = 0.22901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
1.9755 1.0164 0.3354 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7335.58441490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62444341
PAW double counting = 8802.50582391 -8814.75292226
entropy T*S EENTRO = -0.08603735
eigenvalues EBANDS = -1199.00277782
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.57084778 eV
energy without entropy = -60.48481043 energy(sigma->0) = -60.54216866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) : 0.9757121E+00 (-0.1680724E+00)
number of electron 75.9999877 magnetization
augmentation part 11.1041698 magnetization
Broyden mixing:
rms(total) = 0.49578E+00 rms(broyden)= 0.48968E+00
rms(prec ) = 0.68836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
1.9502 1.1281 0.5896 0.3403 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7335.77740089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67223233
PAW double counting = 8772.37402200 -8784.63862045
entropy T*S EENTRO = -0.07803896
eigenvalues EBANDS = -1197.87236698
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.59513573 eV
energy without entropy = -59.51709676 energy(sigma->0) = -59.56912274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2403697E+00 (-0.1620633E+00)
number of electron 75.9999890 magnetization
augmentation part 11.2079610 magnetization
Broyden mixing:
rms(total) = 0.40944E+00 rms(broyden)= 0.40291E+00
rms(prec ) = 0.63190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9149
2.1684 1.2762 1.1299 0.3695 0.3695 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7335.98213892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60923436
PAW double counting = 8811.07123353 -8823.23455907
entropy T*S EENTRO = 0.04084866
eigenvalues EBANDS = -1198.06516117
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.83550538 eV
energy without entropy = -59.87635404 energy(sigma->0) = -59.84912160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9340633E-01 (-0.7732726E-02)
number of electron 75.9999894 magnetization
augmentation part 11.1979225 magnetization
Broyden mixing:
rms(total) = 0.41710E+00 rms(broyden)= 0.41668E+00
rms(prec ) = 0.64097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
2.3912 1.7816 1.0539 0.5685 0.4305 0.3541 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.62875733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71070042
PAW double counting = 8875.65982271 -8887.75774348
entropy T*S EENTRO = 0.05726371
eigenvalues EBANDS = -1196.50842230
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.74209905 eV
energy without entropy = -59.79936277 energy(sigma->0) = -59.76118696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7704529E-01 (-0.2331843E+00)
number of electron 75.9999863 magnetization
augmentation part 11.0357483 magnetization
Broyden mixing:
rms(total) = 0.10632E+01 rms(broyden)= 0.10564E+01
rms(prec ) = 0.15539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
2.2377 1.8343 1.0137 0.6989 0.3727 0.3727 0.1767 0.0963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.96730619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76544273
PAW double counting = 8878.23854536 -8890.28949174
entropy T*S EENTRO = -0.09151049
eigenvalues EBANDS = -1196.19986124
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.81914434 eV
energy without entropy = -59.72763385 energy(sigma->0) = -59.78864085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.2225057E+00 (-0.1410082E+00)
number of electron 75.9999886 magnetization
augmentation part 11.1548563 magnetization
Broyden mixing:
rms(total) = 0.11979E+00 rms(broyden)= 0.98643E-01
rms(prec ) = 0.13049E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
2.2881 2.0828 0.9765 0.8425 0.8425 0.3666 0.3666 0.1940 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.72951733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78270748
PAW double counting = 8859.75223084 -8871.81591896
entropy T*S EENTRO = -0.02522333
eigenvalues EBANDS = -1196.28595458
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.59663866 eV
energy without entropy = -59.57141533 energy(sigma->0) = -59.58823089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.9859125E-01 (-0.6168091E-02)
number of electron 75.9999879 magnetization
augmentation part 11.1172020 magnetization
Broyden mixing:
rms(total) = 0.31629E+00 rms(broyden)= 0.31592E+00
rms(prec ) = 0.46025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
2.3714 2.1595 1.0734 0.9060 0.9060 0.5538 0.3682 0.3682 0.1844 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.67565793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72871090
PAW double counting = 8846.27097319 -8858.32079702
entropy T*S EENTRO = -0.08001175
eigenvalues EBANDS = -1196.34348453
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69522991 eV
energy without entropy = -59.61521816 energy(sigma->0) = -59.66855933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) : 0.1828676E-01 (-0.9906727E-02)
number of electron 75.9999887 magnetization
augmentation part 11.1658018 magnetization
Broyden mixing:
rms(total) = 0.12641E+00 rms(broyden)= 0.12235E+00
rms(prec ) = 0.18618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
2.4213 2.2326 1.1104 0.9610 0.9610 0.5518 0.5518 0.3629 0.3629 0.1857
0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.63650389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72623424
PAW double counting = 8837.99498732 -8850.04581681
entropy T*S EENTRO = -0.01932814
eigenvalues EBANDS = -1196.42155310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67694315 eV
energy without entropy = -59.65761501 energy(sigma->0) = -59.67050044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1990363E-01 (-0.3765364E-03)
number of electron 75.9999886 magnetization
augmentation part 11.1580514 magnetization
Broyden mixing:
rms(total) = 0.55602E-01 rms(broyden)= 0.55472E-01
rms(prec ) = 0.83349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9736
2.8233 2.1879 1.3879 1.0043 1.0043 0.8777 0.8777 0.4452 0.3650 0.3650
0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.64171493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71545446
PAW double counting = 8832.03469638 -8844.08765972
entropy T*S EENTRO = -0.03461533
eigenvalues EBANDS = -1196.40804488
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69684678 eV
energy without entropy = -59.66223146 energy(sigma->0) = -59.68530834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.4675466E-02 (-0.9586955E-03)
number of electron 75.9999883 magnetization
augmentation part 11.1408385 magnetization
Broyden mixing:
rms(total) = 0.10098E+00 rms(broyden)= 0.10026E+00
rms(prec ) = 0.15215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
2.7843 1.9053 1.7973 1.7973 1.0328 0.8064 0.8064 0.5782 0.3651 0.3651
0.4407 0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.60000359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71478965
PAW double counting = 8831.49380790 -8843.54644012
entropy T*S EENTRO = -0.06242577
eigenvalues EBANDS = -1196.42628754
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70152225 eV
energy without entropy = -59.63909647 energy(sigma->0) = -59.68071366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1089415E-03 (-0.4844245E-03)
number of electron 75.9999885 magnetization
augmentation part 11.1525241 magnetization
Broyden mixing:
rms(total) = 0.82663E-02 rms(broyden)= 0.65146E-02
rms(prec ) = 0.10704E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
3.2549 2.7921 2.3415 1.4026 1.0832 0.8639 0.8639 0.7811 0.5683 0.3654
0.3654 0.4244 0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.47545728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70693592
PAW double counting = 8836.66048638 -8848.70801775
entropy T*S EENTRO = -0.04707035
eigenvalues EBANDS = -1196.56354533
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70163119 eV
energy without entropy = -59.65456084 energy(sigma->0) = -59.68594107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.7360846E-02 (-0.1048569E-02)
number of electron 75.9999888 magnetization
augmentation part 11.1703805 magnetization
Broyden mixing:
rms(total) = 0.14937E+00 rms(broyden)= 0.14878E+00
rms(prec ) = 0.22417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
3.7574 2.8201 2.2445 1.2083 1.0229 1.0229 0.7641 0.7641 0.7374 0.7374
0.3654 0.3654 0.4280 0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.38343545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69785403
PAW double counting = 8835.72243274 -8847.77480723
entropy T*S EENTRO = -0.01830778
eigenvalues EBANDS = -1196.67776558
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70899203 eV
energy without entropy = -59.69068426 energy(sigma->0) = -59.70288944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7179173E-02 (-0.3874741E-03)
number of electron 75.9999886 magnetization
augmentation part 11.1591745 magnetization
Broyden mixing:
rms(total) = 0.56366E-01 rms(broyden)= 0.56169E-01
rms(prec ) = 0.83241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
4.7945 2.5898 2.0833 1.6365 1.2079 1.2079 1.0484 0.7642 0.7642 0.6582
0.6582 0.3654 0.3654 0.4291 0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.39599187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70179780
PAW double counting = 8836.45864975 -8848.51301511
entropy T*S EENTRO = -0.03731523
eigenvalues EBANDS = -1196.64097542
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70181286 eV
energy without entropy = -59.66449763 energy(sigma->0) = -59.68937445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.2719958E-02 (-0.4156822E-04)
number of electron 75.9999885 magnetization
augmentation part 11.1557722 magnetization
Broyden mixing:
rms(total) = 0.26342E-01 rms(broyden)= 0.26127E-01
rms(prec ) = 0.38288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
5.3623 2.5266 2.2733 2.2733 1.1989 0.9897 0.9409 0.9409 0.7878 0.7878
0.6775 0.6775 0.3654 0.3654 0.4284 0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.38150681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69970922
PAW double counting = 8836.68821290 -8848.74159925
entropy T*S EENTRO = -0.04269570
eigenvalues EBANDS = -1196.65169041
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70453282 eV
energy without entropy = -59.66183712 energy(sigma->0) = -59.69030092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 763
total energy-change (2. order) :-0.1863680E-02 (-0.8127908E-04)
number of electron 75.9999884 magnetization
augmentation part 11.1508026 magnetization
Broyden mixing:
rms(total) = 0.20048E-01 rms(broyden)= 0.19587E-01
rms(prec ) = 0.29669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
6.1003 2.5561 2.3954 2.3954 1.1109 1.1109 1.1556 1.1556 0.8300 0.8300
0.8215 0.6539 0.6539 0.3654 0.3654 0.4288 0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.36071615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69842686
PAW double counting = 8836.88815599 -8848.94076931
entropy T*S EENTRO = -0.05043135
eigenvalues EBANDS = -1196.66609976
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70639650 eV
energy without entropy = -59.65596515 energy(sigma->0) = -59.68958605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6219721E-03 (-0.1305474E-04)
number of electron 75.9999885 magnetization
augmentation part 11.1525990 magnetization
Broyden mixing:
rms(total) = 0.43092E-02 rms(broyden)= 0.42760E-02
rms(prec ) = 0.63981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
6.7322 3.4493 2.5342 2.1043 2.1043 1.0988 1.0988 0.9940 0.8998 0.8998
0.8469 0.8469 0.6652 0.6652 0.3654 0.3654 0.4287 0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.34807093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69740775
PAW double counting = 8837.12594426 -8849.17852298
entropy T*S EENTRO = -0.04759898
eigenvalues EBANDS = -1196.68121481
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70701847 eV
energy without entropy = -59.65941949 energy(sigma->0) = -59.69115214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.1203283E-03 (-0.1501360E-05)
number of electron 75.9999885 magnetization
augmentation part 11.1531122 magnetization
Broyden mixing:
rms(total) = 0.97985E-03 rms(broyden)= 0.85548E-03
rms(prec ) = 0.12898E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
7.3793 3.4810 2.4129 2.4129 2.1378 1.0887 1.0887 1.1328 1.1328 0.8318
0.8318 0.8748 0.8748 0.6678 0.6678 0.3654 0.3654 0.4287 0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.34975981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69749074
PAW double counting = 8837.17632850 -8849.22939292
entropy T*S EENTRO = -0.04665818
eigenvalues EBANDS = -1196.68018436
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70713880 eV
energy without entropy = -59.66048062 energy(sigma->0) = -59.69158607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4877264E-04 (-0.4267142E-06)
number of electron 75.9999885 magnetization
augmentation part 11.1528709 magnetization
Broyden mixing:
rms(total) = 0.10573E-02 rms(broyden)= 0.10549E-02
rms(prec ) = 0.14895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
7.6355 3.8353 2.7382 2.1801 2.1801 1.2523 1.2523 1.1217 1.1217 1.0781
0.8242 0.8242 0.8689 0.8689 0.6659 0.6659 0.3654 0.3654 0.4287 0.1854
0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.35191611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69763685
PAW double counting = 8837.08587101 -8849.13916982
entropy T*S EENTRO = -0.04691349
eigenvalues EBANDS = -1196.67773323
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70718757 eV
energy without entropy = -59.66027408 energy(sigma->0) = -59.69154974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.1902667E-04 (-0.9789072E-07)
number of electron 75.9999885 magnetization
augmentation part 11.1528435 magnetization
Broyden mixing:
rms(total) = 0.13014E-02 rms(broyden)= 0.13010E-02
rms(prec ) = 0.19108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
7.7498 4.0027 2.5705 2.3193 2.3193 1.7697 1.1093 1.1093 1.1538 1.1538
0.8236 0.8236 0.9920 0.8653 0.8653 0.6672 0.6672 0.3654 0.3654 0.4287
0.1854 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.35003765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69753781
PAW double counting = 8837.05288510 -8849.10605692
entropy T*S EENTRO = -0.04695395
eigenvalues EBANDS = -1196.67961822
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70720660 eV
energy without entropy = -59.66025265 energy(sigma->0) = -59.69155528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.8721372E-05 (-0.5210405E-07)
number of electron 75.9999885 magnetization
augmentation part 11.1528435 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1718.99253344
-Hartree energ DENC = -7337.34948838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69751124
PAW double counting = 8837.04735096 -8849.10049752
entropy T*S EENTRO = -0.04683579
eigenvalues EBANDS = -1196.68029304
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70721532 eV
energy without entropy = -59.66037953 energy(sigma->0) = -59.69160339
--------------------------------------------------------------------------------------------------------
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 -96.6935 2 -95.7944 3 -77.5308 4 -86.6574 5 -86.6488
6 -86.6052 7 -85.1377 8 -85.2337 9 -88.6924 10 -85.1821
11 -85.9434 12 -83.3394
E-fermi : -7.1996 XC(G=0): -2.2029 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -30.6343 2.00000
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23 -11.4512 2.00000
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38 -7.2936 1.70600
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42 -0.1066 0.00000
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44 1.0062 0.00000
45 1.2158 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -30.6356 2.00000
4 -30.5853 2.00000
5 -30.2724 2.00000
6 -29.5526 2.00000
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8 -29.0130 2.00000
9 -26.1755 2.00000
10 -21.0659 2.00000
11 -15.3812 2.00000
12 -13.9601 2.00000
13 -13.9128 2.00000
14 -13.5566 2.00000
15 -13.2774 2.00000
16 -12.8339 2.00000
17 -12.7086 2.00000
18 -12.0987 2.00000
19 -11.8166 2.00000
20 -11.6759 2.00000
21 -11.5761 2.00000
22 -11.4767 2.00000
23 -11.4528 2.00000
24 -10.9987 2.00000
25 -10.8811 2.00000
26 -10.6977 2.00000
27 -10.5432 2.00000
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29 -10.1816 2.00000
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31 -9.9434 2.00000
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34 -8.9950 2.00000
35 -7.9511 2.00000
36 -7.5942 2.01745
37 -7.3416 1.92632
38 -7.2952 1.71524
39 -7.1143 0.34567
40 -1.6752 0.00000
41 -1.0824 0.00000
42 -0.0928 0.00000
43 0.7471 0.00000
44 0.8835 0.00000
45 1.3042 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4797 2.00000
2 -31.2766 2.00000
3 -30.6356 2.00000
4 -30.5857 2.00000
5 -30.2724 2.00000
6 -29.5529 2.00000
7 -29.1465 2.00000
8 -29.0128 2.00000
9 -26.1756 2.00000
10 -21.0658 2.00000
11 -15.3813 2.00000
12 -13.9587 2.00000
13 -13.9132 2.00000
14 -13.5586 2.00000
15 -13.2777 2.00000
16 -12.8326 2.00000
17 -12.7089 2.00000
18 -12.0981 2.00000
19 -11.8179 2.00000
20 -11.6790 2.00000
21 -11.5701 2.00000
22 -11.4751 2.00000
23 -11.4533 2.00000
24 -10.9992 2.00000
25 -10.8811 2.00000
26 -10.7035 2.00000
27 -10.5431 2.00000
28 -10.4512 2.00000
29 -10.1808 2.00000
30 -10.1170 2.00000
31 -9.9403 2.00000
32 -9.2528 2.00000
33 -9.2072 2.00000
34 -8.9957 2.00000
35 -7.9522 2.00000
36 -7.5942 2.01745
37 -7.3415 1.92617
38 -7.2946 1.71201
39 -7.1150 0.34978
40 -1.6568 0.00000
41 -0.9726 0.00000
42 -0.4251 0.00000
43 0.9589 0.00000
44 1.1151 0.00000
45 1.4004 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4797 2.00000
2 -31.2770 2.00000
3 -30.6356 2.00000
4 -30.5854 2.00000
5 -30.2728 2.00000
6 -29.5527 2.00000
7 -29.1465 2.00000
8 -29.0125 2.00000
9 -26.1756 2.00000
10 -21.0658 2.00000
11 -15.3814 2.00000
12 -13.9599 2.00000
13 -13.9127 2.00000
14 -13.5565 2.00000
15 -13.2778 2.00000
16 -12.8337 2.00000
17 -12.7085 2.00000
18 -12.0987 2.00000
19 -11.8166 2.00000
20 -11.6758 2.00000
21 -11.5762 2.00000
22 -11.4765 2.00000
23 -11.4527 2.00000
24 -10.9987 2.00000
25 -10.8813 2.00000
26 -10.6972 2.00000
27 -10.5434 2.00000
28 -10.4510 2.00000
29 -10.1820 2.00000
30 -10.1163 2.00000
31 -9.9438 2.00000
32 -9.2535 2.00000
33 -9.2077 2.00000
34 -8.9950 2.00000
35 -7.9512 2.00000
36 -7.5939 2.01752
37 -7.3416 1.92660
38 -7.2951 1.71488
39 -7.1149 0.34933
40 -1.6607 0.00000
41 -1.0895 0.00000
42 -0.0915 0.00000
43 0.5832 0.00000
44 1.0238 0.00000
45 1.3027 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4797 2.00000
2 -31.2769 2.00000
3 -30.6356 2.00000
4 -30.5853 2.00000
5 -30.2724 2.00000
6 -29.5528 2.00000
7 -29.1463 2.00000
8 -29.0127 2.00000
9 -26.1754 2.00000
10 -21.0657 2.00000
11 -15.3814 2.00000
12 -13.9586 2.00000
13 -13.9132 2.00000
14 -13.5587 2.00000
15 -13.2778 2.00000
16 -12.8323 2.00000
17 -12.7086 2.00000
18 -12.0979 2.00000
19 -11.8177 2.00000
20 -11.6788 2.00000
21 -11.5699 2.00000
22 -11.4754 2.00000
23 -11.4537 2.00000
24 -10.9992 2.00000
25 -10.8807 2.00000
26 -10.7032 2.00000
27 -10.5431 2.00000
28 -10.4508 2.00000
29 -10.1804 2.00000
30 -10.1168 2.00000
31 -9.9405 2.00000
32 -9.2528 2.00000
33 -9.2070 2.00000
34 -8.9959 2.00000
35 -7.9520 2.00000
36 -7.5945 2.01737
37 -7.3415 1.92617
38 -7.2945 1.71135
39 -7.1147 0.34772
40 -1.6701 0.00000
41 -0.9389 0.00000
42 -0.3866 0.00000
43 0.9310 0.00000
44 1.0167 0.00000
45 1.2390 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4795 2.00000
2 -31.2766 2.00000
3 -30.6356 2.00000
4 -30.5856 2.00000
5 -30.2727 2.00000
6 -29.5525 2.00000
7 -29.1465 2.00000
8 -29.0125 2.00000
9 -26.1755 2.00000
10 -21.0658 2.00000
11 -15.3813 2.00000
12 -13.9586 2.00000
13 -13.9132 2.00000
14 -13.5583 2.00000
15 -13.2778 2.00000
16 -12.8322 2.00000
17 -12.7088 2.00000
18 -12.0981 2.00000
19 -11.8176 2.00000
20 -11.6793 2.00000
21 -11.5694 2.00000
22 -11.4751 2.00000
23 -11.4533 2.00000
24 -10.9996 2.00000
25 -10.8807 2.00000
26 -10.7032 2.00000
27 -10.5432 2.00000
28 -10.4512 2.00000
29 -10.1808 2.00000
30 -10.1169 2.00000
31 -9.9403 2.00000
32 -9.2530 2.00000
33 -9.2070 2.00000
34 -8.9958 2.00000
35 -7.9523 2.00000
36 -7.5943 2.01742
37 -7.3413 1.92551
38 -7.2945 1.71114
39 -7.1151 0.35072
40 -1.6568 0.00000
41 -0.9440 0.00000
42 -0.3922 0.00000
43 0.7525 0.00000
44 1.1800 0.00000
45 1.2392 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4796 2.00000
2 -31.2769 2.00000
3 -30.6355 2.00000
4 -30.5853 2.00000
5 -30.2729 2.00000
6 -29.5525 2.00000
7 -29.1461 2.00000
8 -29.0128 2.00000
9 -26.1755 2.00000
10 -21.0659 2.00000
11 -15.3813 2.00000
12 -13.9598 2.00000
13 -13.9126 2.00000
14 -13.5565 2.00000
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22 -11.4765 2.00000
23 -11.4528 2.00000
24 -10.9987 2.00000
25 -10.8812 2.00000
26 -10.6972 2.00000
27 -10.5435 2.00000
28 -10.4513 2.00000
29 -10.1818 2.00000
30 -10.1161 2.00000
31 -9.9438 2.00000
32 -9.2534 2.00000
33 -9.2071 2.00000
34 -8.9946 2.00000
35 -7.9511 2.00000
36 -7.5940 2.01751
37 -7.3415 1.92608
38 -7.2952 1.71531
39 -7.1149 0.34908
40 -1.6740 0.00000
41 -1.0525 0.00000
42 -0.0779 0.00000
43 0.6831 0.00000
44 0.9011 0.00000
45 1.1789 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4786 2.00000
2 -31.2759 2.00000
3 -30.6345 2.00000
4 -30.5843 2.00000
5 -30.2716 2.00000
6 -29.5514 2.00000
7 -29.1454 2.00000
8 -29.0117 2.00000
9 -26.1743 2.00000
10 -21.0655 2.00000
11 -15.3808 2.00000
12 -13.9579 2.00000
13 -13.9127 2.00000
14 -13.5575 2.00000
15 -13.2767 2.00000
16 -12.8314 2.00000
17 -12.7079 2.00000
18 -12.0975 2.00000
19 -11.8170 2.00000
20 -11.6781 2.00000
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23 -11.4528 2.00000
24 -10.9982 2.00000
25 -10.8798 2.00000
26 -10.7023 2.00000
27 -10.5421 2.00000
28 -10.4498 2.00000
29 -10.1794 2.00000
30 -10.1162 2.00000
31 -9.9396 2.00000
32 -9.2514 2.00000
33 -9.2057 2.00000
34 -8.9943 2.00000
35 -7.9512 2.00000
36 -7.5932 2.01770
37 -7.3403 1.92191
38 -7.2933 1.70435
39 -7.1137 0.34209
40 -1.6669 0.00000
41 -0.9124 0.00000
42 -0.3573 0.00000
43 0.8234 0.00000
44 1.1111 0.00000
45 1.2979 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
19.965 27.864 0.001 -0.000 -0.002 0.003 -0.000 -0.005
27.864 38.894 0.002 -0.000 -0.003 0.004 -0.000 -0.006
0.001 0.002 4.396 -0.000 0.002 8.203 -0.001 0.004
-0.000 -0.000 -0.000 4.399 -0.000 -0.001 8.209 -0.000
-0.002 -0.003 0.002 -0.000 4.397 0.004 -0.000 8.207
0.003 0.004 8.203 -0.001 0.004 15.318 -0.002 0.007
-0.000 -0.000 -0.001 8.209 -0.000 -0.002 15.328 -0.000
-0.005 -0.006 0.004 -0.000 8.207 0.007 -0.000 15.325
total augmentation occupancy for first ion, spin component: 1
12.807 -6.970 1.335 0.067 -0.814 -0.543 -0.023 0.331
-6.970 4.047 -0.900 -0.044 0.565 0.342 0.013 -0.214
1.335 -0.900 4.720 -0.142 0.813 -1.494 0.057 -0.360
0.067 -0.044 -0.142 6.654 0.028 0.057 -2.302 -0.011
-0.814 0.565 0.813 0.028 6.170 -0.361 -0.010 -2.083
-0.543 0.342 -1.494 0.057 -0.361 0.504 -0.022 0.150
-0.023 0.013 0.057 -2.302 -0.010 -0.022 0.833 0.003
0.331 -0.214 -0.360 -0.011 -2.083 0.150 0.003 0.740
------------------------ 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 80.57278 2958.78594 -1320.37090 50.07429 37.94855 -255.13188
Hartree 1934.73100 4712.10651 690.52225 -19.77395 71.92752 -165.16474
E(xc) -407.00785 -407.68043 -407.89159 0.13036 -0.13092 -0.41859
Local -3094.09087 -8775.90049 -453.10543 -10.11432 -111.57300 405.73828
n-local -306.60025 -307.20709 -300.91309 2.46597 0.64872 0.08179
augment 150.47338 152.81741 149.82858 -2.38245 0.49835 1.54191
Kinetic 1608.73101 1636.87776 1611.24317 -19.21869 0.25324 13.01465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.1121626 -10.1217423 -10.6083850 1.1812179 -0.4275487 -0.3385787
in kB -21.0080097 -16.2168260 -16.9965139 1.8925205 -0.6850088 -0.5424632
external PRESSURE = -18.0737832 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
-----------------------------------------------------------------------------------------------
0.298E+02 -.267E+02 -.124E+02 -.294E+02 0.271E+02 0.124E+02 -.488E+00 -.254E+00 0.768E-01 -.325E-02 0.406E-02 -.799E-03
-.675E+01 0.671E+02 0.383E+01 -.574E+00 -.681E+02 -.320E+01 0.762E+01 0.101E+01 -.835E+00 0.390E-02 -.399E-02 -.278E-03
0.843E+01 0.390E+02 -.186E+03 -.209E+02 -.653E+02 0.208E+03 0.126E+02 0.263E+02 -.226E+02 0.376E-03 -.325E-02 0.157E-02
0.349E+02 -.179E+03 0.355E+03 -.313E+02 0.199E+03 -.402E+03 -.362E+01 -.208E+02 0.476E+02 -.149E-02 0.490E-02 -.342E-02
-.968E+02 -.212E+03 -.306E+03 0.116E+03 0.242E+03 0.342E+03 -.197E+02 -.300E+02 -.362E+02 -.960E-03 0.743E-02 0.201E-02
0.391E+03 -.410E+02 -.102E+03 -.441E+03 0.291E+02 0.113E+03 0.500E+02 0.117E+02 -.116E+02 -.411E-02 0.148E-02 0.161E-03
0.337E+03 -.457E+02 -.187E+03 -.367E+03 0.729E+02 0.206E+03 0.299E+02 -.273E+02 -.183E+02 -.225E-02 -.616E-02 0.130E-03
-.115E+02 0.221E+03 -.347E+03 0.206E+02 -.250E+03 0.386E+03 -.914E+01 0.288E+02 -.388E+02 0.723E-02 -.926E-03 -.402E-02
-.468E+03 -.126E+03 0.111E+03 0.515E+03 0.137E+03 -.134E+03 -.464E+02 -.111E+02 0.234E+02 0.141E-01 0.161E-02 -.729E-02
0.252E+03 0.216E+03 0.285E+03 -.280E+03 -.240E+03 -.316E+03 0.280E+02 0.244E+02 0.316E+02 0.295E-02 -.121E-02 0.386E-03
-.124E+03 -.441E+02 0.365E+03 0.146E+03 0.680E+02 -.392E+03 -.227E+02 -.235E+02 0.272E+02 0.611E-02 -.144E-01 -.227E-02
-.361E+03 0.149E+03 0.197E+02 0.372E+03 -.151E+03 -.196E+02 -.122E+02 0.254E+01 -.208E+00 0.143E-02 -.317E-02 -.499E-03
-----------------------------------------------------------------------------------------------
-.139E+02 0.183E+02 -.135E+01 -.171E-12 0.000E+00 0.568E-13 0.138E+02 -.183E+02 0.139E+01 0.240E-01 -.136E-01 -.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07644 7.69637 5.41547 -0.079041 0.115569 0.075980
3.28949 3.49754 5.06609 0.299510 0.007408 -0.210756
4.21512 6.24931 5.59121 0.191420 -0.046209 0.121361
3.19606 8.31794 3.97513 0.034719 0.039466 -0.073197
3.69812 8.62311 6.54099 -0.050003 0.047896 -0.096357
1.58338 7.35069 5.76191 0.060092 -0.108398 -0.000446
2.26575 4.57746 5.71577 0.148804 -0.103039 -0.021837
3.55391 2.57119 6.32342 -0.016456 -0.146484 0.269065
5.34834 6.65314 4.97295 0.122387 0.119440 0.021813
2.40230 2.67360 4.03037 0.352998 -0.237805 0.021990
4.07753 4.54031 4.07882 -0.125155 0.281460 0.041390
5.53761 2.97686 5.00056 -0.939274 0.030698 -0.149006
-----------------------------------------------------------------------------------
total drift: -0.011824 -0.007284 0.026049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7072153204 eV
energy without entropy= -59.6603795308 energy(sigma->0) = -59.69160339
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.636 0.943 0.491 2.070
2 0.596 0.892 0.501 1.989
3 1.099 1.777 0.029 2.905
4 1.477 3.744 0.006 5.227
5 1.478 3.737 0.006 5.221
6 1.478 3.743 0.007 5.227
7 1.473 3.751 0.005 5.229
8 1.477 3.746 0.006 5.229
9 1.498 3.627 0.015 5.141
10 1.474 3.750 0.006 5.230
11 1.483 3.716 0.005 5.204
12 1.490 3.598 0.001 5.088
--------------------------------------------------
tot 15.66 37.02 1.08 53.76
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 198.637
User time (sec): 197.581
System time (sec): 1.056
Elapsed time (sec): 198.876
Maximum memory used (kb): 917164.
Average memory used (kb): N/A
Minor page faults: 210494
Major page faults: 0
Voluntary context switches: 3866