./neb0_image06_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 04:36:40
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 0.307 0.770 0.544- 6 1.56 5 1.58 4 1.59 3 1.86
2 0.327 0.351 0.504- 8 1.59 10 1.59 11 1.62 7 1.63
3 0.423 0.625 0.565- 9 1.36 1 1.86
4 0.323 0.829 0.398- 1 1.59
5 0.366 0.869 0.653- 1 1.58
6 0.160 0.731 0.578- 1 1.56
7 0.224 0.460 0.566- 2 1.63
8 0.357 0.265 0.634- 2 1.59
9 0.536 0.665 0.503- 3 1.36
10 0.241 0.262 0.405- 2 1.59
11 0.406 0.452 0.405- 2 1.62
12 0.554 0.294 0.493-
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)
0.307479510 0.769783200 0.544308290
0.327238780 0.351090670 0.504014250
0.422668010 0.624936760 0.565426010
0.323024650 0.828502670 0.397510870
0.366239450 0.869223160 0.652643020
0.160026270 0.731015800 0.578120590
0.223657760 0.459991350 0.565919410
0.356707720 0.265331320 0.634264610
0.535992600 0.664540860 0.502529070
0.241212250 0.261627480 0.404665760
0.406369380 0.452472300 0.405263620
0.553787320 0.294236250 0.492605260
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)
0.30747951 0.76978320 0.54430829
0.32723878 0.35109067 0.50401425
0.42266801 0.62493676 0.56542601
0.32302465 0.82850267 0.39751087
0.36623945 0.86922316 0.65264302
0.16002627 0.73101580 0.57812059
0.22365776 0.45999135 0.56591941
0.35670772 0.26533132 0.63426461
0.53599260 0.66454086 0.50252907
0.24121225 0.26162748 0.40466576
0.40636938 0.45247230 0.40526362
0.55378732 0.29423625 0.49260526
position of ions in cartesian coordinates (Angst):
3.07479510 7.69783200 5.44308290
3.27238780 3.51090670 5.04014250
4.22668010 6.24936760 5.65426010
3.23024650 8.28502670 3.97510870
3.66239450 8.69223160 6.52643020
1.60026270 7.31015800 5.78120590
2.23657760 4.59991350 5.65919410
3.56707720 2.65331320 6.34264610
5.35992600 6.64540860 5.02529070
2.41212250 2.61627480 4.04665760
4.06369380 4.52472300 4.05263620
5.53787320 2.94236250 4.92605260
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2268
Maximum index for augmentation-charges 4063 (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) : 0.7887939E+03 (-0.2594156E+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 = 1703.86495856
-Hartree energ DENC = -7206.62446242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75153810
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01623667
eigenvalues EBANDS = -455.99581601
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.79385022 eV
energy without entropy = 788.81008689 energy(sigma->0) = 788.79926245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6883588E+03 (-0.6719526E+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 = 1703.86495856
-Hartree energ DENC = -7206.62446242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75153810
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00390131
eigenvalues EBANDS = -1144.37474649
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.43505772 eV
energy without entropy = 100.43115641 energy(sigma->0) = 100.43375729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1626820E+03 (-0.1622397E+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 = 1703.86495856
-Hartree energ DENC = -7206.62446242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75153810
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01186291
eigenvalues EBANDS = -1307.06467122
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.24690541 eV
energy without entropy = -62.25876832 energy(sigma->0) = -62.25085972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4277535E+01 (-0.4250775E+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 = 1703.86495856
-Hartree energ DENC = -7206.62446242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75153810
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161062
eigenvalues EBANDS = -1311.34195386
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.52444034 eV
energy without entropy = -66.53605096 energy(sigma->0) = -66.52831055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.8351298E-01 (-0.8342042E-01)
number of electron 75.9999775 magnetization
augmentation part 12.0761653 magnetization
Broyden mixing:
rms(total) = 0.20217E+01 rms(broyden)= 0.20182E+01
rms(prec ) = 0.24579E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7206.62446242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75153810
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1311.42545249
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.60795332 eV
energy without entropy = -66.61954959 energy(sigma->0) = -66.61181875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.3571700E+01 (-0.6510612E+01)
number of electron 75.9999791 magnetization
augmentation part 10.9782996 magnetization
Broyden mixing:
rms(total) = 0.21438E+01 rms(broyden)= 0.21365E+01
rms(prec ) = 0.28374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4765
0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7307.84605226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57740932
PAW double counting = 6497.09106579 -6512.00269979
entropy T*S EENTRO = -0.02639083
eigenvalues EBANDS = -1210.42704763
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.03625305 eV
energy without entropy = -63.00986222 energy(sigma->0) = -63.02745611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1266678E+01 (-0.7523510E+01)
number of electron 75.9999780 magnetization
augmentation part 11.2955660 magnetization
Broyden mixing:
rms(total) = 0.10449E+01 rms(broyden)= 0.10350E+01
rms(prec ) = 0.13590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8227
1.3263 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7306.17897926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40523744
PAW double counting = 6916.30692558 -6930.29323722
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1211.61858028
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.76957488 eV
energy without entropy = -61.78117138 energy(sigma->0) = -61.77344038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) : 0.1271568E+01 (-0.1066633E+00)
number of electron 75.9999782 magnetization
augmentation part 11.2143576 magnetization
Broyden mixing:
rms(total) = 0.65770E+00 rms(broyden)= 0.65704E+00
rms(prec ) = 0.94492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
0.3412 1.0131 2.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7317.17673301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14350634
PAW double counting = 7945.83796694 -7959.03604127
entropy T*S EENTRO = 0.01159829
eigenvalues EBANDS = -1200.87576646
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.49800683 eV
energy without entropy = -60.50960511 energy(sigma->0) = -60.50187292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.4992524E+00 (-0.1810960E+01)
number of electron 75.9999794 magnetization
augmentation part 11.0019537 magnetization
Broyden mixing:
rms(total) = 0.15809E+01 rms(broyden)= 0.15732E+01
rms(prec ) = 0.23047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
1.9965 1.0185 0.3370 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7321.04080615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57730575
PAW double counting = 8822.17567707 -8834.42210656
entropy T*S EENTRO = -0.08481613
eigenvalues EBANDS = -1198.79997560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.99725928 eV
energy without entropy = -60.91244314 energy(sigma->0) = -60.96898723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) : 0.1127869E+01 (-0.4354989E-01)
number of electron 75.9999793 magnetization
augmentation part 11.0100472 magnetization
Broyden mixing:
rms(total) = 0.13463E+01 rms(broyden)= 0.13455E+01
rms(prec ) = 0.19979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8000
1.9339 1.0971 0.3211 0.3239 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7321.13836751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62512359
PAW double counting = 8789.41351615 -8801.67688290
entropy T*S EENTRO = -0.09748305
eigenvalues EBANDS = -1197.59275899
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.86939035 eV
energy without entropy = -59.77190730 energy(sigma->0) = -59.83689600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1901839E+00 (-0.1397594E+01)
number of electron 75.9999782 magnetization
augmentation part 11.2326039 magnetization
Broyden mixing:
rms(total) = 0.54854E+00 rms(broyden)= 0.53216E+00
rms(prec ) = 0.82726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
2.1689 1.1435 1.1435 0.3147 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7321.15872587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56181488
PAW double counting = 8785.48997114 -8797.70778277
entropy T*S EENTRO = 0.01809229
eigenvalues EBANDS = -1197.86040626
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.05957423 eV
energy without entropy = -60.07766652 energy(sigma->0) = -60.06560499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.1932899E-01 (-0.7574313E-02)
number of electron 75.9999782 magnetization
augmentation part 11.2313247 magnetization
Broyden mixing:
rms(total) = 0.60353E+00 rms(broyden)= 0.60285E+00
rms(prec ) = 0.93490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
2.1211 1.3060 1.0931 0.2932 0.2932 0.3189 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.59505999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63474841
PAW double counting = 8872.26075113 -8884.41659460
entropy T*S EENTRO = 0.04403113
eigenvalues EBANDS = -1195.60424165
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.07890322 eV
energy without entropy = -60.12293435 energy(sigma->0) = -60.09358026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1328743E+00 (-0.2630219E-01)
number of electron 75.9999782 magnetization
augmentation part 11.1985549 magnetization
Broyden mixing:
rms(total) = 0.44156E+00 rms(broyden)= 0.44123E+00
rms(prec ) = 0.66974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
2.1294 1.4753 0.9873 0.5129 0.3028 0.3028 0.3098 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.73825147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65995618
PAW double counting = 8861.62742601 -8873.77113637
entropy T*S EENTRO = 0.05145202
eigenvalues EBANDS = -1195.37293758
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.94602887 eV
energy without entropy = -59.99748088 energy(sigma->0) = -59.96317954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.4684261E-01 (-0.4432183E-03)
number of electron 75.9999782 magnetization
augmentation part 11.2029580 magnetization
Broyden mixing:
rms(total) = 0.44583E+00 rms(broyden)= 0.44582E+00
rms(prec ) = 0.68288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
2.1620 2.1620 0.9872 0.9154 0.9154 0.2945 0.2945 0.3319 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.71997490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66101530
PAW double counting = 8865.69726939 -8877.80783245
entropy T*S EENTRO = 0.04778826
eigenvalues EBANDS = -1195.37491421
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.89918625 eV
energy without entropy = -59.94697452 energy(sigma->0) = -59.91511567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1969862E+00 (-0.4832793E-01)
number of electron 75.9999786 magnetization
augmentation part 11.1170014 magnetization
Broyden mixing:
rms(total) = 0.29386E+00 rms(broyden)= 0.28930E+00
rms(prec ) = 0.40981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
2.2701 2.2701 1.0121 0.9604 0.9604 0.2948 0.2948 0.3705 0.3414 0.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.78435565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68734755
PAW double counting = 8846.12535831 -8858.19134893
entropy T*S EENTRO = -0.06321367
eigenvalues EBANDS = -1195.07345001
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70220005 eV
energy without entropy = -59.63898637 energy(sigma->0) = -59.68112882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.8970169E-02 (-0.5532107E-02)
number of electron 75.9999785 magnetization
augmentation part 11.1522764 magnetization
Broyden mixing:
rms(total) = 0.72872E-01 rms(broyden)= 0.71418E-01
rms(prec ) = 0.85513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
2.4702 2.2054 1.0283 1.0283 1.0369 0.6378 0.2943 0.2943 0.3266 0.3958
0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.47476601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65584883
PAW double counting = 8834.40024069 -8846.45756092
entropy T*S EENTRO = -0.02942399
eigenvalues EBANDS = -1195.40297118
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71117022 eV
energy without entropy = -59.68174623 energy(sigma->0) = -59.70136222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7686608E-02 (-0.2848643E-03)
number of electron 75.9999785 magnetization
augmentation part 11.1442423 magnetization
Broyden mixing:
rms(total) = 0.74498E-01 rms(broyden)= 0.74344E-01
rms(prec ) = 0.99737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
2.7545 2.1150 1.2715 1.2715 0.9495 0.9495 0.7398 0.2944 0.2944 0.3285
0.3403 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.42731843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65194053
PAW double counting = 8839.36208506 -8851.40980447
entropy T*S EENTRO = -0.04542005
eigenvalues EBANDS = -1195.44780181
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71885682 eV
energy without entropy = -59.67343677 energy(sigma->0) = -59.70371681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.6354182E-02 (-0.4603207E-03)
number of electron 75.9999786 magnetization
augmentation part 11.1332498 magnetization
Broyden mixing:
rms(total) = 0.15816E+00 rms(broyden)= 0.15784E+00
rms(prec ) = 0.23684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
2.7947 2.0977 1.4787 1.4787 1.0273 1.0273 0.7072 0.2944 0.2944 0.3309
0.3443 0.3550 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.34137274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64844420
PAW double counting = 8842.07704645 -8854.12141756
entropy T*S EENTRO = -0.06416054
eigenvalues EBANDS = -1195.52121315
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72521101 eV
energy without entropy = -59.66105047 energy(sigma->0) = -59.70382416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.6703355E-03 (-0.4319563E-02)
number of electron 75.9999784 magnetization
augmentation part 11.1683629 magnetization
Broyden mixing:
rms(total) = 0.14315E+00 rms(broyden)= 0.14149E+00
rms(prec ) = 0.21547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
2.7920 2.1037 1.5972 1.5972 1.0208 1.0208 0.7284 0.2944 0.2944 0.4911
0.3214 0.3400 0.3400 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.27044449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64224776
PAW double counting = 8842.61260587 -8854.66166089
entropy T*S EENTRO = -0.01750554
eigenvalues EBANDS = -1195.62724573
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72454067 eV
energy without entropy = -59.70703513 energy(sigma->0) = -59.71870549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.5559208E-02 (-0.2545159E-03)
number of electron 75.9999784 magnetization
augmentation part 11.1723515 magnetization
Broyden mixing:
rms(total) = 0.17354E+00 rms(broyden)= 0.17340E+00
rms(prec ) = 0.26286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
2.9386 2.2547 1.8895 1.8895 0.9569 0.9569 0.9965 0.7616 0.7616 0.2944
0.2944 0.3328 0.3328 0.3399 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.15714452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63441127
PAW double counting = 8842.37585813 -8854.42795169
entropy T*S EENTRO = -0.01445410
eigenvalues EBANDS = -1195.73828132
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73009988 eV
energy without entropy = -59.71564578 energy(sigma->0) = -59.72528185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) :-0.2065629E-02 (-0.6141187E-02)
number of electron 75.9999787 magnetization
augmentation part 11.1228901 magnetization
Broyden mixing:
rms(total) = 0.25400E+00 rms(broyden)= 0.25193E+00
rms(prec ) = 0.38176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
2.6981 2.6981 2.0272 2.0272 1.1238 1.1238 1.0906 0.7018 0.6444 0.6444
0.2944 0.2944 0.3331 0.3331 0.3494 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.03101603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63398079
PAW double counting = 8840.57022224 -8852.62248636
entropy T*S EENTRO = -0.08426005
eigenvalues EBANDS = -1195.79606844
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73216551 eV
energy without entropy = -59.64790545 energy(sigma->0) = -59.70407882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.9317688E-02 (-0.2928165E-02)
number of electron 75.9999785 magnetization
augmentation part 11.1558016 magnetization
Broyden mixing:
rms(total) = 0.35225E-01 rms(broyden)= 0.31441E-01
rms(prec ) = 0.47727E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
4.1223 2.5740 1.8508 1.4914 1.4914 1.0211 0.9332 0.9332 0.6362 0.6362
0.6446 0.2944 0.2944 0.3335 0.3335 0.3495 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.03339049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63150983
PAW double counting = 8841.48669537 -8853.54116278
entropy T*S EENTRO = -0.04240855
eigenvalues EBANDS = -1195.82155354
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72284782 eV
energy without entropy = -59.68043927 energy(sigma->0) = -59.70871164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.9710113E-02 (-0.7456411E-03)
number of electron 75.9999786 magnetization
augmentation part 11.1394116 magnetization
Broyden mixing:
rms(total) = 0.11182E+00 rms(broyden)= 0.11152E+00
rms(prec ) = 0.16898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
4.2006 2.5354 1.9161 1.6370 1.6370 0.8709 0.8709 0.9042 0.8444 0.7868
0.7868 0.2944 0.2944 0.4523 0.3340 0.3340 0.3523 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7322.98123816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62594073
PAW double counting = 8841.26071312 -8853.31447970
entropy T*S EENTRO = -0.06531260
eigenvalues EBANDS = -1195.85564368
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73255793 eV
energy without entropy = -59.66724534 energy(sigma->0) = -59.71078707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4066247E-02 (-0.2415873E-03)
number of electron 75.9999785 magnetization
augmentation part 11.1492216 magnetization
Broyden mixing:
rms(total) = 0.26594E-01 rms(broyden)= 0.26073E-01
rms(prec ) = 0.39037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
5.4453 2.6447 2.1251 1.8443 1.8443 1.0740 1.0740 0.9922 0.8503 0.8503
0.6427 0.6427 0.6471 0.2944 0.2944 0.3338 0.3338 0.3514 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.01017927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62773679
PAW double counting = 8841.73287318 -8853.78813011
entropy T*S EENTRO = -0.05131942
eigenvalues EBANDS = -1195.83693520
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72849169 eV
energy without entropy = -59.67717227 energy(sigma->0) = -59.71138521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.2377437E-02 (-0.7486407E-05)
number of electron 75.9999785 magnetization
augmentation part 11.1490001 magnetization
Broyden mixing:
rms(total) = 0.25894E-01 rms(broyden)= 0.25872E-01
rms(prec ) = 0.39096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
5.9909 2.6412 2.4343 2.0290 2.0290 1.1119 1.1119 1.1078 0.9802 0.9802
0.7800 0.6684 0.6684 0.2944 0.2944 0.5394 0.3338 0.3338 0.3515 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.02071845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62698047
PAW double counting = 8842.33965647 -8854.39561758
entropy T*S EENTRO = -0.05095082
eigenvalues EBANDS = -1195.82768155
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73086912 eV
energy without entropy = -59.67991830 energy(sigma->0) = -59.71388551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.7321718E-03 (-0.7916897E-05)
number of electron 75.9999785 magnetization
augmentation part 11.1505382 magnetization
Broyden mixing:
rms(total) = 0.11563E-01 rms(broyden)= 0.11478E-01
rms(prec ) = 0.17333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
6.7786 3.2868 2.4612 1.9761 1.6893 1.6893 1.0583 1.0583 0.9981 0.9102
0.8582 0.8582 0.6763 0.6763 0.2944 0.2944 0.5602 0.3338 0.3338 0.3515
0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.03285149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62696582
PAW double counting = 8843.12710768 -8855.18323794
entropy T*S EENTRO = -0.04777616
eigenvalues EBANDS = -1195.81927155
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73160129 eV
energy without entropy = -59.68382513 energy(sigma->0) = -59.71567591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3285969E-03 (-0.2207755E-04)
number of electron 75.9999785 magnetization
augmentation part 11.1534639 magnetization
Broyden mixing:
rms(total) = 0.13865E-01 rms(broyden)= 0.13683E-01
rms(prec ) = 0.20828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
7.0485 3.4391 2.5715 2.1743 1.7248 1.7248 1.0709 1.0709 1.0580 1.0580
0.8127 0.8127 0.8472 0.2944 0.2944 0.6676 0.6676 0.5739 0.3515 0.3515
0.3338 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.03886139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62660863
PAW double counting = 8842.81035487 -8854.86662365
entropy T*S EENTRO = -0.04341373
eigenvalues EBANDS = -1195.81745698
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73192989 eV
energy without entropy = -59.68851616 energy(sigma->0) = -59.71745865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 563
total energy-change (2. order) :-0.4952468E-04 (-0.5885701E-05)
number of electron 75.9999785 magnetization
augmentation part 11.1520624 magnetization
Broyden mixing:
rms(total) = 0.19701E-02 rms(broyden)= 0.19074E-02
rms(prec ) = 0.28243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
7.4254 3.6206 2.9565 2.0844 1.7598 1.7598 1.7804 1.0672 1.0672 1.0232
0.9370 0.9370 0.2944 0.2944 0.7550 0.7550 0.6759 0.6759 0.5726 0.3515
0.3515 0.3338 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.03754456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62658752
PAW double counting = 8842.62178297 -8854.67787466
entropy T*S EENTRO = -0.04551946
eigenvalues EBANDS = -1195.81687358
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73197942 eV
energy without entropy = -59.68645995 energy(sigma->0) = -59.71680626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.4515594E-04 (-0.2436353E-06)
number of electron 75.9999785 magnetization
augmentation part 11.1522091 magnetization
Broyden mixing:
rms(total) = 0.29475E-02 rms(broyden)= 0.29473E-02
rms(prec ) = 0.44836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
7.6265 4.0107 2.7170 2.1867 1.8974 1.8974 1.3489 1.3489 1.0148 1.0148
1.1304 0.9046 0.9046 0.2944 0.2944 0.7753 0.6790 0.6790 0.6233 0.5880
0.3338 0.3338 0.3515 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.03813359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62655012
PAW double counting = 8842.52871758 -8854.58476003
entropy T*S EENTRO = -0.04534833
eigenvalues EBANDS = -1195.81651268
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73202457 eV
energy without entropy = -59.68667625 energy(sigma->0) = -59.71690846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.1550818E-04 (-0.2540721E-06)
number of electron 75.9999785 magnetization
augmentation part 11.1523885 magnetization
Broyden mixing:
rms(total) = 0.43232E-02 rms(broyden)= 0.43218E-02
rms(prec ) = 0.66020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
7.7661 4.1268 3.0483 2.2666 1.9025 1.9025 1.5205 1.3431 1.3431 1.0410
1.0410 0.2944 0.2944 0.9018 0.9018 0.8362 0.7765 0.7765 0.6782 0.6782
0.5726 0.3515 0.3515 0.3338 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.03767015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62648492
PAW double counting = 8842.46663724 -8854.52268726
entropy T*S EENTRO = -0.04518980
eigenvalues EBANDS = -1195.81707737
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73204008 eV
energy without entropy = -59.68685028 energy(sigma->0) = -59.71697681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.4041431E-07 (-0.9898581E-06)
number of electron 75.9999785 magnetization
augmentation part 11.1523885 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1703.86495856
-Hartree energ DENC = -7323.03616135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62649349
PAW double counting = 8842.47557177 -8854.53163215
entropy T*S EENTRO = -0.04615496
eigenvalues EBANDS = -1195.81761927
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73204012 eV
energy without entropy = -59.68588516 energy(sigma->0) = -59.71665513
--------------------------------------------------------------------------------------------------------
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 -96.6902 2 -95.7612 3 -77.4961 4 -86.5342 5 -86.6265
6 -86.6958 7 -85.1357 8 -85.2207 9 -88.6734 10 -85.2331
11 -85.8909 12 -83.3762
E-fermi : -7.2390 XC(G=0): -2.2070 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4201 2.00000
2 -31.2650 2.00000
3 -30.6419 2.00000
4 -30.5169 2.00000
5 -30.2827 2.00000
6 -29.5460 2.00000
7 -29.1871 2.00000
8 -28.9966 2.00000
9 -26.1843 2.00000
10 -21.0071 2.00000
11 -15.3305 2.00000
12 -13.9303 2.00000
13 -13.8719 2.00000
14 -13.5064 2.00000
15 -13.2456 2.00000
16 -12.8031 2.00000
17 -12.6991 2.00000
18 -12.0832 2.00000
19 -11.8410 2.00000
20 -11.6857 2.00000
21 -11.5466 2.00000
22 -11.4781 2.00000
23 -11.4152 2.00000
24 -10.9727 2.00000
25 -10.8520 2.00000
26 -10.6791 2.00000
27 -10.5256 2.00000
28 -10.4355 2.00000
29 -10.1972 2.00000
30 -10.1178 2.00000
31 -9.9412 2.00000
32 -9.2684 2.00000
33 -9.2107 2.00000
34 -8.9917 2.00000
35 -7.9700 2.00000
36 -7.5563 2.04737
37 -7.3682 1.87926
38 -7.3299 1.68789
39 -7.1566 0.36390
40 -1.6407 0.00000
41 -1.1236 0.00000
42 -0.0305 0.00000
43 0.8484 0.00000
44 1.0228 0.00000
45 1.1713 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4213 2.00000
2 -31.2665 2.00000
3 -30.6430 2.00000
4 -30.5182 2.00000
5 -30.2838 2.00000
6 -29.5472 2.00000
7 -29.1886 2.00000
8 -28.9984 2.00000
9 -26.1858 2.00000
10 -21.0076 2.00000
11 -15.3311 2.00000
12 -13.9313 2.00000
13 -13.8727 2.00000
14 -13.5073 2.00000
15 -13.2464 2.00000
16 -12.8043 2.00000
17 -12.7002 2.00000
18 -12.0843 2.00000
19 -11.8420 2.00000
20 -11.6869 2.00000
21 -11.5479 2.00000
22 -11.4794 2.00000
23 -11.4168 2.00000
24 -10.9741 2.00000
25 -10.8535 2.00000
26 -10.6804 2.00000
27 -10.5269 2.00000
28 -10.4369 2.00000
29 -10.1980 2.00000
30 -10.1194 2.00000
31 -9.9425 2.00000
32 -9.2703 2.00000
33 -9.2123 2.00000
34 -8.9936 2.00000
35 -7.9715 2.00000
36 -7.5581 2.04654
37 -7.3697 1.88512
38 -7.3315 1.69776
39 -7.1583 0.37444
40 -1.6584 0.00000
41 -1.0842 0.00000
42 -0.0123 0.00000
43 0.7265 0.00000
44 0.9165 0.00000
45 1.3123 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4213 2.00000
2 -31.2661 2.00000
3 -30.6435 2.00000
4 -30.5182 2.00000
5 -30.2839 2.00000
6 -29.5474 2.00000
7 -29.1883 2.00000
8 -28.9983 2.00000
9 -26.1858 2.00000
10 -21.0075 2.00000
11 -15.3312 2.00000
12 -13.9298 2.00000
13 -13.8736 2.00000
14 -13.5091 2.00000
15 -13.2464 2.00000
16 -12.8028 2.00000
17 -12.7008 2.00000
18 -12.0846 2.00000
19 -11.8426 2.00000
20 -11.6878 2.00000
21 -11.5436 2.00000
22 -11.4789 2.00000
23 -11.4169 2.00000
24 -10.9752 2.00000
25 -10.8529 2.00000
26 -10.6857 2.00000
27 -10.5267 2.00000
28 -10.4373 2.00000
29 -10.1966 2.00000
30 -10.1203 2.00000
31 -9.9397 2.00000
32 -9.2699 2.00000
33 -9.2120 2.00000
34 -8.9939 2.00000
35 -7.9729 2.00000
36 -7.5580 2.04661
37 -7.3698 1.88529
38 -7.3310 1.69452
39 -7.1590 0.37925
40 -1.6396 0.00000
41 -0.9895 0.00000
42 -0.3437 0.00000
43 0.9835 0.00000
44 1.1305 0.00000
45 1.3886 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4213 2.00000
2 -31.2666 2.00000
3 -30.6432 2.00000
4 -30.5180 2.00000
5 -30.2842 2.00000
6 -29.5474 2.00000
7 -29.1884 2.00000
8 -28.9978 2.00000
9 -26.1858 2.00000
10 -21.0075 2.00000
11 -15.3313 2.00000
12 -13.9311 2.00000
13 -13.8727 2.00000
14 -13.5073 2.00000
15 -13.2467 2.00000
16 -12.8040 2.00000
17 -12.7002 2.00000
18 -12.0842 2.00000
19 -11.8421 2.00000
20 -11.6868 2.00000
21 -11.5480 2.00000
22 -11.4794 2.00000
23 -11.4166 2.00000
24 -10.9742 2.00000
25 -10.8535 2.00000
26 -10.6800 2.00000
27 -10.5271 2.00000
28 -10.4371 2.00000
29 -10.1985 2.00000
30 -10.1190 2.00000
31 -9.9428 2.00000
32 -9.2704 2.00000
33 -9.2124 2.00000
34 -8.9932 2.00000
35 -7.9718 2.00000
36 -7.5579 2.04666
37 -7.3698 1.88552
38 -7.3315 1.69728
39 -7.1590 0.37945
40 -1.6436 0.00000
41 -1.0915 0.00000
42 -0.0110 0.00000
43 0.5880 0.00000
44 1.0368 0.00000
45 1.3101 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4213 2.00000
2 -31.2665 2.00000
3 -30.6431 2.00000
4 -30.5181 2.00000
5 -30.2838 2.00000
6 -29.5475 2.00000
7 -29.1882 2.00000
8 -28.9981 2.00000
9 -26.1857 2.00000
10 -21.0074 2.00000
11 -15.3313 2.00000
12 -13.9298 2.00000
13 -13.8735 2.00000
14 -13.5092 2.00000
15 -13.2466 2.00000
16 -12.8025 2.00000
17 -12.7004 2.00000
18 -12.0844 2.00000
19 -11.8425 2.00000
20 -11.6877 2.00000
21 -11.5439 2.00000
22 -11.4792 2.00000
23 -11.4169 2.00000
24 -10.9749 2.00000
25 -10.8528 2.00000
26 -10.6854 2.00000
27 -10.5267 2.00000
28 -10.4369 2.00000
29 -10.1961 2.00000
30 -10.1198 2.00000
31 -9.9399 2.00000
32 -9.2701 2.00000
33 -9.2119 2.00000
34 -8.9941 2.00000
35 -7.9725 2.00000
36 -7.5583 2.04649
37 -7.3698 1.88560
38 -7.3310 1.69465
39 -7.1588 0.37812
40 -1.6532 0.00000
41 -0.9565 0.00000
42 -0.2992 0.00000
43 0.9182 0.00000
44 1.0405 0.00000
45 1.2318 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4211 2.00000
2 -31.2662 2.00000
3 -30.6431 2.00000
4 -30.5183 2.00000
5 -30.2840 2.00000
6 -29.5471 2.00000
7 -29.1885 2.00000
8 -28.9980 2.00000
9 -26.1857 2.00000
10 -21.0075 2.00000
11 -15.3312 2.00000
12 -13.9297 2.00000
13 -13.8736 2.00000
14 -13.5088 2.00000
15 -13.2465 2.00000
16 -12.8025 2.00000
17 -12.7006 2.00000
18 -12.0845 2.00000
19 -11.8424 2.00000
20 -11.6880 2.00000
21 -11.5434 2.00000
22 -11.4788 2.00000
23 -11.4166 2.00000
24 -10.9753 2.00000
25 -10.8530 2.00000
26 -10.6855 2.00000
27 -10.5267 2.00000
28 -10.4373 2.00000
29 -10.1964 2.00000
30 -10.1199 2.00000
31 -9.9396 2.00000
32 -9.2700 2.00000
33 -9.2119 2.00000
34 -8.9943 2.00000
35 -7.9729 2.00000
36 -7.5582 2.04652
37 -7.3697 1.88513
38 -7.3310 1.69439
39 -7.1589 0.37868
40 -1.6396 0.00000
41 -0.9616 0.00000
42 -0.3055 0.00000
43 0.7586 0.00000
44 1.1830 0.00000
45 1.2783 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4212 2.00000
2 -31.2663 2.00000
3 -30.6429 2.00000
4 -30.5183 2.00000
5 -30.2842 2.00000
6 -29.5471 2.00000
7 -29.1881 2.00000
8 -28.9982 2.00000
9 -26.1857 2.00000
10 -21.0076 2.00000
11 -15.3311 2.00000
12 -13.9311 2.00000
13 -13.8725 2.00000
14 -13.5072 2.00000
15 -13.2465 2.00000
16 -12.8042 2.00000
17 -12.7002 2.00000
18 -12.0841 2.00000
19 -11.8421 2.00000
20 -11.6865 2.00000
21 -11.5479 2.00000
22 -11.4793 2.00000
23 -11.4167 2.00000
24 -10.9740 2.00000
25 -10.8534 2.00000
26 -10.6800 2.00000
27 -10.5273 2.00000
28 -10.4375 2.00000
29 -10.1982 2.00000
30 -10.1189 2.00000
31 -9.9426 2.00000
32 -9.2700 2.00000
33 -9.2119 2.00000
34 -8.9932 2.00000
35 -7.9718 2.00000
36 -7.5579 2.04664
37 -7.3697 1.88493
38 -7.3315 1.69744
39 -7.1590 0.37942
40 -1.6570 0.00000
41 -1.0549 0.00000
42 0.0065 0.00000
43 0.6862 0.00000
44 0.8850 0.00000
45 1.2101 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4202 2.00000
2 -31.2654 2.00000
3 -30.6421 2.00000
4 -30.5170 2.00000
5 -30.2829 2.00000
6 -29.5460 2.00000
7 -29.1873 2.00000
8 -28.9972 2.00000
9 -26.1845 2.00000
10 -21.0072 2.00000
11 -15.3307 2.00000
12 -13.9291 2.00000
13 -13.8731 2.00000
14 -13.5080 2.00000
15 -13.2454 2.00000
16 -12.8016 2.00000
17 -12.6997 2.00000
18 -12.0840 2.00000
19 -11.8418 2.00000
20 -11.6869 2.00000
21 -11.5427 2.00000
22 -11.4780 2.00000
23 -11.4160 2.00000
24 -10.9740 2.00000
25 -10.8518 2.00000
26 -10.6848 2.00000
27 -10.5258 2.00000
28 -10.4358 2.00000
29 -10.1950 2.00000
30 -10.1193 2.00000
31 -9.9387 2.00000
32 -9.2687 2.00000
33 -9.2105 2.00000
34 -8.9928 2.00000
35 -7.9718 2.00000
36 -7.5571 2.04701
37 -7.3685 1.88042
38 -7.3298 1.68743
39 -7.1576 0.37025
40 -1.6501 0.00000
41 -0.9306 0.00000
42 -0.2655 0.00000
43 0.8300 0.00000
44 1.0910 0.00000
45 1.3078 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
19.963 27.861 0.001 0.001 -0.004 0.002 0.001 -0.007
27.861 38.890 0.002 0.001 -0.006 0.003 0.001 -0.010
0.001 0.002 4.395 -0.000 0.002 8.202 -0.000 0.004
0.001 0.001 -0.000 4.397 -0.000 -0.000 8.206 -0.000
-0.004 -0.006 0.002 -0.000 4.397 0.004 -0.000 8.206
0.002 0.003 8.202 -0.000 0.004 15.316 -0.000 0.007
0.001 0.001 -0.000 8.206 -0.000 -0.000 15.324 -0.001
-0.007 -0.010 0.004 -0.000 8.206 0.007 -0.001 15.323
total augmentation occupancy for first ion, spin component: 1
12.668 -6.886 1.239 0.231 -0.999 -0.502 -0.091 0.404
-6.886 3.998 -0.838 -0.142 0.680 0.316 0.054 -0.258
1.239 -0.838 4.782 0.014 1.001 -1.521 -0.007 -0.432
0.231 -0.142 0.014 6.395 -0.093 -0.006 -2.199 0.039
-0.999 0.680 1.001 -0.093 6.194 -0.434 0.039 -2.093
-0.502 0.316 -1.521 -0.006 -0.434 0.515 0.004 0.179
-0.091 0.054 -0.007 -2.199 0.039 0.004 0.791 -0.017
0.404 -0.258 -0.432 0.039 -2.093 0.179 -0.017 0.745
------------------------ 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 66.62080 2956.79435 -1319.55482 50.21347 71.00822 -268.00652
Hartree 1923.31127 4707.55340 692.19241 -25.95688 94.02221 -171.35666
E(xc) -406.97459 -407.63558 -407.83173 0.10023 -0.13482 -0.42074
Local -3069.28801 -8769.35152 -455.13336 -3.35968 -166.07566 423.97318
n-local -306.51576 -307.04822 -300.87926 3.05917 0.85732 -0.17781
augment 150.65011 152.74354 149.71751 -2.49738 0.41853 1.67800
Kinetic 1609.70284 1636.30264 1610.08476 -20.40073 -0.16915 14.10884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4146920 -10.5627494 -11.3258629 1.1581928 -0.0733325 -0.2017133
in kB -19.8905380 -16.9233977 -18.1460408 1.8556302 -0.1174917 -0.3231805
external PRESSURE = -18.3199922 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
-----------------------------------------------------------------------------------------------
0.270E+02 -.288E+02 -.141E+02 -.266E+02 0.290E+02 0.143E+02 0.102E+00 -.234E-01 -.749E+00 -.645E-02 0.799E-02 -.176E-02
-.135E+01 0.675E+02 0.562E+01 -.533E+01 -.681E+02 -.513E+01 0.683E+01 0.517E+00 -.428E+00 0.741E-02 -.779E-02 -.651E-03
0.488E+01 0.408E+02 -.197E+03 -.175E+02 -.669E+02 0.219E+03 0.128E+02 0.263E+02 -.222E+02 0.180E-02 -.807E-02 0.422E-02
0.299E+02 -.173E+03 0.355E+03 -.250E+02 0.192E+03 -.402E+03 -.496E+01 -.192E+02 0.471E+02 -.282E-02 0.947E-02 -.636E-02
-.891E+02 -.216E+03 -.297E+03 0.108E+03 0.249E+03 0.332E+03 -.188E+02 -.324E+02 -.348E+02 -.219E-02 0.146E-01 0.275E-02
0.390E+03 -.416E+02 -.104E+03 -.441E+03 0.278E+02 0.115E+03 0.502E+02 0.137E+02 -.115E+02 -.879E-02 0.309E-02 0.159E-03
0.343E+03 -.432E+02 -.169E+03 -.373E+03 0.707E+02 0.186E+03 0.299E+02 -.276E+02 -.175E+02 -.485E-02 -.122E-01 0.750E-04
-.194E+02 0.211E+03 -.358E+03 0.292E+02 -.237E+03 0.398E+03 -.979E+01 0.267E+02 -.400E+02 0.131E-01 -.215E-02 -.838E-02
-.466E+03 -.121E+03 0.102E+03 0.512E+03 0.132E+03 -.126E+03 -.459E+02 -.108E+02 0.237E+02 0.283E-01 0.270E-02 -.142E-01
0.248E+03 0.224E+03 0.275E+03 -.275E+03 -.251E+03 -.306E+03 0.272E+02 0.270E+02 0.306E+02 0.622E-02 -.198E-02 0.108E-02
-.125E+03 -.525E+02 0.367E+03 0.148E+03 0.773E+02 -.395E+03 -.235E+02 -.244E+02 0.282E+02 0.111E-01 -.280E-01 -.447E-02
-.356E+03 0.152E+03 0.307E+02 0.366E+03 -.154E+03 -.308E+02 -.113E+02 0.233E+01 0.429E-01 0.221E-02 -.569E-02 -.688E-03
-----------------------------------------------------------------------------------------------
-.128E+02 0.180E+02 -.255E+01 0.114E-12 0.853E-13 -.142E-12 0.127E+02 -.180E+02 0.259E+01 0.450E-01 -.280E-01 -.282E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07480 7.69783 5.44308 0.521250 0.239873 -0.471896
3.27239 3.51091 5.04014 0.160182 -0.131272 0.059117
4.22668 6.24937 5.65426 0.124483 0.153708 0.016280
3.23025 8.28503 3.97511 -0.117807 -0.170402 0.391482
3.66239 8.69223 6.52643 -0.060239 0.002335 -0.038498
1.60026 7.31016 5.78121 -0.278753 -0.087317 0.063677
2.23658 4.59991 5.65919 0.089754 -0.159318 -0.090729
3.56708 2.65331 6.34265 0.059667 -0.027483 0.148120
5.35993 6.64541 5.02529 0.028517 0.060212 0.081919
2.41212 2.61627 4.04666 0.275782 -0.214817 0.000663
4.06369 4.52472 4.05264 0.004721 0.370853 -0.061947
5.53787 2.94236 4.92605 -0.807557 -0.036371 -0.098187
-----------------------------------------------------------------------------------
total drift: -0.023133 -0.005507 0.012149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7320401201 eV
energy without entropy= -59.6858851557 energy(sigma->0) = -59.71665513
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.635 0.938 0.486 2.059
2 0.597 0.899 0.507 2.004
3 1.099 1.773 0.028 2.900
4 1.477 3.737 0.006 5.221
5 1.478 3.738 0.006 5.222
6 1.478 3.746 0.007 5.231
7 1.473 3.750 0.005 5.228
8 1.477 3.745 0.006 5.228
9 1.498 3.625 0.015 5.139
10 1.474 3.751 0.006 5.231
11 1.481 3.724 0.005 5.211
12 1.490 3.594 0.001 5.084
--------------------------------------------------
tot 15.66 37.02 1.08 53.76
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 200.248
User time (sec): 199.148
System time (sec): 1.100
Elapsed time (sec): 200.338
Maximum memory used (kb): 920764.
Average memory used (kb): N/A
Minor page faults: 225951
Major page faults: 0
Voluntary context switches: 2650