./iterations/neb0_image04_iter54_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 01:59:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.302 0.757 0.539- 6 1.57 5 1.58 4 1.58 3 1.83
2 0.319 0.394 0.514- 8 1.59 10 1.60 7 1.61 11 1.68 3 2.10
3 0.382 0.593 0.527- 9 1.38 1 1.83 2 2.10
4 0.316 0.830 0.400- 1 1.58
5 0.383 0.832 0.652- 1 1.58
6 0.150 0.743 0.578- 1 1.57
7 0.198 0.464 0.595- 2 1.61
8 0.367 0.287 0.621- 2 1.59
9 0.513 0.629 0.501- 3 1.38
10 0.228 0.330 0.399- 2 1.60
11 0.457 0.401 0.419- 2 1.68
12 0.610 0.312 0.504-
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)
0.301534680 0.757337620 0.539114090
0.318667810 0.393904090 0.513587780
0.382143930 0.593259300 0.527187750
0.316332680 0.830008170 0.399839610
0.382922540 0.832167900 0.651668940
0.150338440 0.743011870 0.578424510
0.198211800 0.463830880 0.594791610
0.367188960 0.287043290 0.620736040
0.513130750 0.628743370 0.501099780
0.227750600 0.330385760 0.398579130
0.456555430 0.400660850 0.418711760
0.609626120 0.312398690 0.503529740
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)
0.30153468 0.75733762 0.53911409
0.31866781 0.39390409 0.51358778
0.38214393 0.59325930 0.52718775
0.31633268 0.83000817 0.39983961
0.38292254 0.83216790 0.65166894
0.15033844 0.74301187 0.57842451
0.19821180 0.46383088 0.59479161
0.36718896 0.28704329 0.62073604
0.51313075 0.62874337 0.50109978
0.22775060 0.33038576 0.39857913
0.45655543 0.40066085 0.41871176
0.60962612 0.31239869 0.50352974
position of ions in cartesian coordinates (Angst):
3.01534680 7.57337620 5.39114090
3.18667810 3.93904090 5.13587780
3.82143930 5.93259300 5.27187750
3.16332680 8.30008170 3.99839610
3.82922540 8.32167900 6.51668940
1.50338440 7.43011870 5.78424510
1.98211800 4.63830880 5.94791610
3.67188960 2.87043290 6.20736040
5.13130750 6.28743370 5.01099780
2.27750600 3.30385760 3.98579130
4.56555430 4.00660850 4.18711760
6.09626120 3.12398690 5.03529740
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2273
Maximum index for augmentation-charges 4058 (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 : 904
total energy-change (2. order) : 0.7971446E+03 (-0.2587984E+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 = 1785.08036412
-Hartree energ DENC = -7286.75439050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16384652
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00322059
eigenvalues EBANDS = -449.16232435
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.14458503 eV
energy without entropy = 797.14136444 energy(sigma->0) = 797.14351150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6930735E+03 (-0.6739892E+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 = 1785.08036412
-Hartree energ DENC = -7286.75439050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16384652
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00683807
eigenvalues EBANDS = -1142.22578003
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.07107069 eV
energy without entropy = 104.07790876 energy(sigma->0) = 104.07335005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1646692E+03 (-0.1640323E+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 = 1785.08036412
-Hartree energ DENC = -7286.75439050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16384652
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00198017
eigenvalues EBANDS = -1306.90378880
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.59811983 eV
energy without entropy = -60.60010001 energy(sigma->0) = -60.59877989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4718822E+01 (-0.4705691E+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 = 1785.08036412
-Hartree energ DENC = -7286.75439050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16384652
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01192864
eigenvalues EBANDS = -1311.63255893
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.31694150 eV
energy without entropy = -65.32887014 energy(sigma->0) = -65.32091772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.7378989E-01 (-0.7366487E-01)
number of electron 76.0000306 magnetization
augmentation part 12.1092380 magnetization
Broyden mixing:
rms(total) = 0.20821E+01 rms(broyden)= 0.20780E+01
rms(prec ) = 0.26354E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7286.75439050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16384652
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01189642
eigenvalues EBANDS = -1311.70631661
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.39073139 eV
energy without entropy = -65.40262782 energy(sigma->0) = -65.39469687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.2279183E+00 (-0.1318277E+02)
number of electron 76.0000263 magnetization
augmentation part 10.9711479 magnetization
Broyden mixing:
rms(total) = 0.21059E+01 rms(broyden)= 0.20970E+01
rms(prec ) = 0.26718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4966
0.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7388.84821731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16137920
PAW double counting = 6506.74031269 -6521.77577339
entropy T*S EENTRO = 0.02363647
eigenvalues EBANDS = -1213.73285522
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.61864966 eV
energy without entropy = -65.64228613 energy(sigma->0) = -65.62652848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) : 0.6534526E+01 (-0.1586438E+01)
number of electron 76.0000283 magnetization
augmentation part 11.1156056 magnetization
Broyden mixing:
rms(total) = 0.96979E+00 rms(broyden)= 0.96811E+00
rms(prec ) = 0.11337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7438
0.7438 0.7438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7384.78683890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84273529
PAW double counting = 6993.62775956 -7007.57529530
entropy T*S EENTRO = 0.04956854
eigenvalues EBANDS = -1212.05492067
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08412356 eV
energy without entropy = -59.13369210 energy(sigma->0) = -59.10064641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.8027255E+00 (-0.2083396E+01)
number of electron 76.0000288 magnetization
augmentation part 11.3654514 magnetization
Broyden mixing:
rms(total) = 0.10577E+01 rms(broyden)= 0.10500E+01
rms(prec ) = 0.15488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
1.5818 0.4750 0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7385.51499934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97174574
PAW double counting = 7636.79042530 -7649.99027937
entropy T*S EENTRO = 0.04130751
eigenvalues EBANDS = -1212.99791677
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.88684902 eV
energy without entropy = -59.92815654 energy(sigma->0) = -59.90061820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1916960E+00 (-0.2197484E+01)
number of electron 76.0000281 magnetization
augmentation part 11.0446612 magnetization
Broyden mixing:
rms(total) = 0.10574E+01 rms(broyden)= 0.10514E+01
rms(prec ) = 0.15374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8160
1.6086 0.8932 0.3810 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7394.35392489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63981589
PAW double counting = 8347.42714518 -8360.30086864
entropy T*S EENTRO = -0.09834043
eigenvalues EBANDS = -1204.82184804
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69515303 eV
energy without entropy = -59.59681259 energy(sigma->0) = -59.66237288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2618639E+00 (-0.2038070E+01)
number of electron 76.0000289 magnetization
augmentation part 11.3313098 magnetization
Broyden mixing:
rms(total) = 0.10206E+01 rms(broyden)= 0.10134E+01
rms(prec ) = 0.15039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
1.9751 0.8932 0.8932 0.3698 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7394.67735412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52008361
PAW double counting = 8538.97298039 -8551.53400659
entropy T*S EENTRO = 0.01282142
eigenvalues EBANDS = -1205.06440952
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.95701690 eV
energy without entropy = -59.96983832 energy(sigma->0) = -59.96129070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.9811779E+00 (-0.2684551E+00)
number of electron 76.0000285 magnetization
augmentation part 11.1737157 magnetization
Broyden mixing:
rms(total) = 0.36330E+00 rms(broyden)= 0.35905E+00
rms(prec ) = 0.50788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8809
2.2062 1.0085 0.6541 0.6541 0.3814 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7400.04122913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86755981
PAW double counting = 8839.35457952 -8851.69716763
entropy T*S EENTRO = 0.03591706
eigenvalues EBANDS = -1199.30836652
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.97583899 eV
energy without entropy = -59.01175605 energy(sigma->0) = -58.98781134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.8489182E-04 (-0.1192714E+00)
number of electron 76.0000277 magnetization
augmentation part 11.0818064 magnetization
Broyden mixing:
rms(total) = 0.56599E+00 rms(broyden)= 0.55963E+00
rms(prec ) = 0.73052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
2.1779 1.0514 0.4593 0.4593 0.4981 0.3485 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7400.15936069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89354858
PAW double counting = 8939.25653762 -8951.48272429
entropy T*S EENTRO = 0.07406200
eigenvalues EBANDS = -1199.37068523
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.97575410 eV
energy without entropy = -59.04981610 energy(sigma->0) = -59.00044143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.8593070E-01 (-0.1500752E+00)
number of electron 76.0000285 magnetization
augmentation part 11.2051306 magnetization
Broyden mixing:
rms(total) = 0.37768E+00 rms(broyden)= 0.37100E+00
rms(prec ) = 0.56628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
2.0541 1.1676 0.7587 0.7587 0.5794 0.3542 0.3542 0.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.75176710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88982788
PAW double counting = 8922.27127780 -8934.49719103
entropy T*S EENTRO = 0.03429384
eigenvalues EBANDS = -1199.64913269
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88982339 eV
energy without entropy = -58.92411724 energy(sigma->0) = -58.90125468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) : 0.2700529E-02 (-0.7788670E-02)
number of electron 76.0000282 magnetization
augmentation part 11.1863272 magnetization
Broyden mixing:
rms(total) = 0.25798E+00 rms(broyden)= 0.25778E+00
rms(prec ) = 0.39703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8624
1.7953 1.6049 1.0372 1.0372 0.6506 0.6506 0.3645 0.3645 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.40670769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85645380
PAW double counting = 8889.20659047 -8901.40476592
entropy T*S EENTRO = 0.05371866
eigenvalues EBANDS = -1200.00528009
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88712287 eV
energy without entropy = -58.94084153 energy(sigma->0) = -58.90502909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1154941E-01 (-0.5038540E-01)
number of electron 76.0000283 magnetization
augmentation part 11.1102413 magnetization
Broyden mixing:
rms(total) = 0.31172E+00 rms(broyden)= 0.30911E+00
rms(prec ) = 0.46892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
2.0965 2.0965 1.0616 0.8693 0.8693 0.5484 0.5484 0.3544 0.3544 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7398.99353691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85983724
PAW double counting = 8869.99916792 -8882.14442843
entropy T*S EENTRO = 0.00022027
eigenvalues EBANDS = -1200.40970144
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87557345 eV
energy without entropy = -58.87579372 energy(sigma->0) = -58.87564688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.1603269E-01 (-0.1682087E-01)
number of electron 76.0000284 magnetization
augmentation part 11.1532676 magnetization
Broyden mixing:
rms(total) = 0.88734E-01 rms(broyden)= 0.86339E-01
rms(prec ) = 0.10921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
2.4208 1.8735 0.9175 0.9175 1.0651 0.5623 0.5623 0.3578 0.3578 0.4220
0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.31510581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87647870
PAW double counting = 8868.13948266 -8880.25061881
entropy T*S EENTRO = -0.00426587
eigenvalues EBANDS = -1200.11837955
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85954077 eV
energy without entropy = -58.85527490 energy(sigma->0) = -58.85811881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) :-0.7612454E-02 (-0.6218619E-03)
number of electron 76.0000283 magnetization
augmentation part 11.1551248 magnetization
Broyden mixing:
rms(total) = 0.37148E-01 rms(broyden)= 0.36786E-01
rms(prec ) = 0.48064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
2.5108 1.6934 1.1443 1.1443 0.9416 0.5737 0.5737 0.5670 0.5670 0.3573
0.3573 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.51822566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87997105
PAW double counting = 8876.74898640 -8888.84814813
entropy T*S EENTRO = 0.00679446
eigenvalues EBANDS = -1199.94939925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86715322 eV
energy without entropy = -58.87394768 energy(sigma->0) = -58.86941804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.1242657E-01 (-0.5420621E-02)
number of electron 76.0000281 magnetization
augmentation part 11.1792136 magnetization
Broyden mixing:
rms(total) = 0.18191E+00 rms(broyden)= 0.18132E+00
rms(prec ) = 0.28213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
2.5241 1.8445 0.9775 0.9775 0.9269 0.7889 0.7889 0.6178 0.6178 0.4903
0.3575 0.3575 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.76057499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87929790
PAW double counting = 8882.04171308 -8894.13538935
entropy T*S EENTRO = 0.04125591
eigenvalues EBANDS = -1199.75875025
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87957979 eV
energy without entropy = -58.92083570 energy(sigma->0) = -58.89333176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.1052795E-01 (-0.5411449E-02)
number of electron 76.0000282 magnetization
augmentation part 11.1525112 magnetization
Broyden mixing:
rms(total) = 0.25557E-01 rms(broyden)= 0.23012E-01
rms(prec ) = 0.31947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
2.6615 2.3155 1.0130 1.0130 1.2101 0.9218 0.9218 0.5763 0.5763 0.3582
0.3582 0.4362 0.4362 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.51635611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87798936
PAW double counting = 8870.08033401 -8882.16906504
entropy T*S EENTRO = 0.01555623
eigenvalues EBANDS = -1199.97037819
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86905184 eV
energy without entropy = -58.88460807 energy(sigma->0) = -58.87423725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.7122013E-02 (-0.6791356E-03)
number of electron 76.0000284 magnetization
augmentation part 11.1504837 magnetization
Broyden mixing:
rms(total) = 0.80719E-01 rms(broyden)= 0.80162E-01
rms(prec ) = 0.10605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
3.0165 2.4021 1.3782 0.9729 0.9729 0.9113 0.9113 0.6396 0.6396 0.5917
0.5917 0.3573 0.3573 0.4468 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.35267481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87143277
PAW double counting = 8861.83393991 -8873.92242963
entropy T*S EENTRO = -0.00261572
eigenvalues EBANDS = -1200.11669429
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87617385 eV
energy without entropy = -58.87355814 energy(sigma->0) = -58.87530195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.8922949E-03 (-0.4987697E-03)
number of electron 76.0000283 magnetization
augmentation part 11.1439563 magnetization
Broyden mixing:
rms(total) = 0.94039E-01 rms(broyden)= 0.93914E-01
rms(prec ) = 0.14262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
2.9675 2.3750 1.7506 0.8903 0.8903 1.1147 0.9666 0.9666 0.6229 0.6229
0.5980 0.5980 0.3575 0.3575 0.2702 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.38336914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87207801
PAW double counting = 8865.18821090 -8877.27798762
entropy T*S EENTRO = -0.00103501
eigenvalues EBANDS = -1200.08604660
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87528156 eV
energy without entropy = -58.87424654 energy(sigma->0) = -58.87493655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1905164E-02 (-0.5100729E-02)
number of electron 76.0000282 magnetization
augmentation part 11.1698739 magnetization
Broyden mixing:
rms(total) = 0.10502E+00 rms(broyden)= 0.10425E+00
rms(prec ) = 0.16105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
3.0570 2.4078 1.6716 1.0168 1.0168 0.8673 0.8673 0.9883 0.6506 0.6506
0.5939 0.5939 0.3575 0.3575 0.2702 0.4817 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.49146368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86844379
PAW double counting = 8869.30780558 -8881.40090808
entropy T*S EENTRO = 0.02482796
eigenvalues EBANDS = -1199.99876020
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87718672 eV
energy without entropy = -58.90201468 energy(sigma->0) = -58.88546271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1337490E-02 (-0.1194776E-02)
number of electron 76.0000283 magnetization
augmentation part 11.1567573 magnetization
Broyden mixing:
rms(total) = 0.14745E-01 rms(broyden)= 0.14137E-01
rms(prec ) = 0.20664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0475
4.2308 2.4514 1.5015 1.3948 1.3948 0.8576 0.8576 0.8911 0.8911 0.6524
0.6524 0.6325 0.6325 0.3575 0.3575 0.2702 0.4494 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.44414851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86912856
PAW double counting = 8869.39039910 -8881.48454173
entropy T*S EENTRO = 0.01428301
eigenvalues EBANDS = -1200.03383758
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87584923 eV
energy without entropy = -58.89013224 energy(sigma->0) = -58.88061024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1856908E-02 (-0.3508509E-04)
number of electron 76.0000283 magnetization
augmentation part 11.1549233 magnetization
Broyden mixing:
rms(total) = 0.61020E-02 rms(broyden)= 0.58250E-02
rms(prec ) = 0.72622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
5.3214 2.5450 2.4368 1.4401 1.0359 1.0359 0.8448 0.8448 0.8847 0.7736
0.7736 0.6202 0.6202 0.6202 0.3575 0.3575 0.2702 0.5148 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.42130790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86661917
PAW double counting = 8869.86466169 -8881.95955466
entropy T*S EENTRO = 0.01257255
eigenvalues EBANDS = -1200.05356489
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87770614 eV
energy without entropy = -58.89027869 energy(sigma->0) = -58.88189699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.7387367E-03 (-0.6781057E-04)
number of electron 76.0000282 magnetization
augmentation part 11.1525359 magnetization
Broyden mixing:
rms(total) = 0.16168E-01 rms(broyden)= 0.15988E-01
rms(prec ) = 0.22724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
6.0150 2.5965 2.5965 1.3986 1.3986 0.8586 0.8586 1.0155 1.0155 0.7790
0.7790 0.7764 0.6092 0.6092 0.3575 0.3575 0.2702 0.5903 0.4937 0.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.43740544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86600084
PAW double counting = 8872.16846052 -8884.26501783
entropy T*S EENTRO = 0.01423503
eigenvalues EBANDS = -1200.03758591
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87844488 eV
energy without entropy = -58.89267991 energy(sigma->0) = -58.88318989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 683
total energy-change (2. order) :-0.4101563E-04 (-0.6914829E-04)
number of electron 76.0000282 magnetization
augmentation part 11.1555055 magnetization
Broyden mixing:
rms(total) = 0.77378E-02 rms(broyden)= 0.76396E-02
rms(prec ) = 0.11271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
6.5897 2.9424 2.4052 1.5567 1.5567 0.8560 0.8560 0.9884 0.9884 0.9826
0.8011 0.8011 0.6098 0.6098 0.6237 0.6237 0.3575 0.3575 0.2702 0.4803
0.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.44392134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86597763
PAW double counting = 8872.07368419 -8884.17119739
entropy T*S EENTRO = 0.01546412
eigenvalues EBANDS = -1200.03136101
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87848589 eV
energy without entropy = -58.89395002 energy(sigma->0) = -58.88364060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.1509035E-03 (-0.6387130E-05)
number of electron 76.0000282 magnetization
augmentation part 11.1548531 magnetization
Broyden mixing:
rms(total) = 0.96615E-03 rms(broyden)= 0.78820E-03
rms(prec ) = 0.10895E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
6.9572 2.9703 2.2717 2.2717 1.3581 1.3581 1.0893 0.8623 0.8623 0.9132
0.9132 0.7867 0.7867 0.6109 0.6109 0.6323 0.6323 0.3575 0.3575 0.2702
0.4838 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.42969126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86560354
PAW double counting = 8871.65482112 -8883.75251691
entropy T*S EENTRO = 0.01395716
eigenvalues EBANDS = -1200.04367835
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87863680 eV
energy without entropy = -58.89259395 energy(sigma->0) = -58.88328918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.6679891E-04 (-0.1943814E-05)
number of electron 76.0000282 magnetization
augmentation part 11.1553362 magnetization
Broyden mixing:
rms(total) = 0.34102E-02 rms(broyden)= 0.33993E-02
rms(prec ) = 0.51640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
7.2537 3.3047 2.4010 2.4010 1.4707 1.4707 0.8601 0.8601 1.0792 1.0026
1.0026 0.7842 0.7842 0.7935 0.6109 0.6109 0.6486 0.6486 0.3575 0.3575
0.2702 0.4823 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.42619338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86518724
PAW double counting = 8871.26556487 -8883.36289103
entropy T*S EENTRO = 0.01411050
eigenvalues EBANDS = -1200.04734971
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87870359 eV
energy without entropy = -58.89281409 energy(sigma->0) = -58.88340709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.2461100E-04 (-0.5055278E-05)
number of electron 76.0000282 magnetization
augmentation part 11.1545137 magnetization
Broyden mixing:
rms(total) = 0.21609E-02 rms(broyden)= 0.21253E-02
rms(prec ) = 0.32165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
7.5882 3.6763 2.6070 2.2689 1.7523 1.2327 1.2327 0.8621 0.8621 1.1176
0.9095 0.9095 0.7935 0.7935 0.2702 0.3575 0.3575 0.6110 0.6110 0.7610
0.6445 0.6445 0.4821 0.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.43121663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86553103
PAW double counting = 8871.29515130 -8883.39225035
entropy T*S EENTRO = 0.01381168
eigenvalues EBANDS = -1200.04262315
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87872821 eV
energy without entropy = -58.89253989 energy(sigma->0) = -58.88333210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1096927E-04 (-0.4022402E-06)
number of electron 76.0000282 magnetization
augmentation part 11.1546890 magnetization
Broyden mixing:
rms(total) = 0.79936E-03 rms(broyden)= 0.79852E-03
rms(prec ) = 0.11195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
7.7410 4.0428 2.7115 2.3341 1.6577 1.5485 1.2287 1.2287 0.8617 0.8617
0.9792 0.9792 0.7927 0.7927 0.8631 0.6109 0.6109 0.3575 0.3575 0.2702
0.6456 0.6456 0.6384 0.4822 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.43317351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86558075
PAW double counting = 8871.36705704 -8883.46417062
entropy T*S EENTRO = 0.01398967
eigenvalues EBANDS = -1200.04089041
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87873918 eV
energy without entropy = -58.89272885 energy(sigma->0) = -58.88340240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5650992E-05 (-0.3120908E-06)
number of electron 76.0000282 magnetization
augmentation part 11.1546890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1785.08036412
-Hartree energ DENC = -7399.43111713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86546772
PAW double counting = 8871.35485376 -8883.45188002
entropy T*S EENTRO = 0.01396330
eigenvalues EBANDS = -1200.04290037
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87874483 eV
energy without entropy = -58.89270812 energy(sigma->0) = -58.88339926
--------------------------------------------------------------------------------------------------------
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 -96.6985 2 -95.8357 3 -77.2796 4 -86.5882 5 -86.5534
6 -86.5709 7 -85.2641 8 -85.1139 9 -88.2223 10 -85.0711
11 -86.3377 12 -84.2436
E-fermi : -7.5312 XC(G=0): -2.2016 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8629 2.00000
2 -31.2284 2.00000
3 -30.5641 2.00000
4 -30.5448 2.00000
5 -30.4208 2.00000
6 -29.6872 2.00000
7 -29.1197 2.00000
8 -28.9604 2.00000
9 -26.6891 2.00000
10 -21.2274 2.00000
11 -15.2407 2.00000
12 -14.7223 2.00000
13 -13.7914 2.00000
14 -13.3785 2.00000
15 -13.1254 2.00000
16 -12.7485 2.00000
17 -12.6801 2.00000
18 -12.3577 2.00000
19 -11.8951 2.00000
20 -11.5851 2.00000
21 -11.4231 2.00000
22 -11.4133 2.00000
23 -11.3440 2.00000
24 -11.0985 2.00000
25 -10.8662 2.00000
26 -10.8043 2.00000
27 -10.5631 2.00000
28 -10.3918 2.00000
29 -10.2034 2.00000
30 -10.0681 2.00000
31 -9.9033 2.00000
32 -9.3356 2.00000
33 -9.0943 2.00000
34 -8.8784 2.00000
35 -8.7161 2.00000
36 -7.7213 2.03846
37 -7.6839 1.96016
38 -7.6601 1.87827
39 -7.3983 0.10639
40 -2.0431 0.00000
41 -1.1097 0.00000
42 0.3584 0.00000
43 0.7896 0.00000
44 0.9659 0.00000
45 1.2785 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8641 2.00000
2 -31.2299 2.00000
3 -30.5651 2.00000
4 -30.5464 2.00000
5 -30.4221 2.00000
6 -29.6884 2.00000
7 -29.1210 2.00000
8 -28.9619 2.00000
9 -26.6905 2.00000
10 -21.2277 2.00000
11 -15.2416 2.00000
12 -14.7231 2.00000
13 -13.7921 2.00000
14 -13.3796 2.00000
15 -13.1266 2.00000
16 -12.7495 2.00000
17 -12.6814 2.00000
18 -12.3585 2.00000
19 -11.8963 2.00000
20 -11.5862 2.00000
21 -11.4245 2.00000
22 -11.4146 2.00000
23 -11.3450 2.00000
24 -11.0998 2.00000
25 -10.8676 2.00000
26 -10.8056 2.00000
27 -10.5644 2.00000
28 -10.3932 2.00000
29 -10.2046 2.00000
30 -10.0692 2.00000
31 -9.9047 2.00000
32 -9.3373 2.00000
33 -9.0958 2.00000
34 -8.8798 2.00000
35 -8.7176 2.00000
36 -7.7231 2.04085
37 -7.6857 1.96531
38 -7.6626 1.88783
39 -7.4003 0.11419
40 -2.0549 0.00000
41 -1.0764 0.00000
42 0.3632 0.00000
43 0.7805 0.00000
44 1.0317 0.00000
45 1.0861 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.8642 2.00000
2 -31.2295 2.00000
3 -30.5656 2.00000
4 -30.5463 2.00000
5 -30.4221 2.00000
6 -29.6883 2.00000
7 -29.1211 2.00000
8 -28.9620 2.00000
9 -26.6905 2.00000
10 -21.2276 2.00000
11 -15.2417 2.00000
12 -14.7234 2.00000
13 -13.7920 2.00000
14 -13.3792 2.00000
15 -13.1261 2.00000
16 -12.7503 2.00000
17 -12.6817 2.00000
18 -12.3588 2.00000
19 -11.8963 2.00000
20 -11.5861 2.00000
21 -11.4234 2.00000
22 -11.4153 2.00000
23 -11.3429 2.00000
24 -11.1000 2.00000
25 -10.8681 2.00000
26 -10.8062 2.00000
27 -10.5652 2.00000
28 -10.3935 2.00000
29 -10.2029 2.00000
30 -10.0693 2.00000
31 -9.9071 2.00000
32 -9.3373 2.00000
33 -9.0950 2.00000
34 -8.8798 2.00000
35 -8.7182 2.00000
36 -7.7232 2.04092
37 -7.6857 1.96545
38 -7.6617 1.88459
39 -7.4003 0.11402
40 -2.0446 0.00000
41 -0.9895 0.00000
42 -0.0461 0.00000
43 0.9337 0.00000
44 1.0623 0.00000
45 1.3095 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.8642 2.00000
2 -31.2296 2.00000
3 -30.5653 2.00000
4 -30.5465 2.00000
5 -30.4222 2.00000
6 -29.6884 2.00000
7 -29.1208 2.00000
8 -28.9620 2.00000
9 -26.6905 2.00000
10 -21.2277 2.00000
11 -15.2416 2.00000
12 -14.7232 2.00000
13 -13.7920 2.00000
14 -13.3796 2.00000
15 -13.1268 2.00000
16 -12.7498 2.00000
17 -12.6813 2.00000
18 -12.3587 2.00000
19 -11.8966 2.00000
20 -11.5864 2.00000
21 -11.4242 2.00000
22 -11.4145 2.00000
23 -11.3448 2.00000
24 -11.0995 2.00000
25 -10.8677 2.00000
26 -10.8055 2.00000
27 -10.5642 2.00000
28 -10.3937 2.00000
29 -10.2048 2.00000
30 -10.0697 2.00000
31 -9.9046 2.00000
32 -9.3373 2.00000
33 -9.0959 2.00000
34 -8.8796 2.00000
35 -8.7174 2.00000
36 -7.7233 2.04114
37 -7.6857 1.96537
38 -7.6621 1.88592
39 -7.3995 0.11111
40 -2.0459 0.00000
41 -1.0759 0.00000
42 0.3653 0.00000
43 0.5585 0.00000
44 1.0441 0.00000
45 1.3311 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.8641 2.00000
2 -31.2295 2.00000
3 -30.5654 2.00000
4 -30.5464 2.00000
5 -30.4220 2.00000
6 -29.6883 2.00000
7 -29.1209 2.00000
8 -28.9621 2.00000
9 -26.6904 2.00000
10 -21.2276 2.00000
11 -15.2416 2.00000
12 -14.7233 2.00000
13 -13.7920 2.00000
14 -13.3791 2.00000
15 -13.1262 2.00000
16 -12.7501 2.00000
17 -12.6816 2.00000
18 -12.3586 2.00000
19 -11.8962 2.00000
20 -11.5864 2.00000
21 -11.4234 2.00000
22 -11.4148 2.00000
23 -11.3430 2.00000
24 -11.0999 2.00000
25 -10.8680 2.00000
26 -10.8062 2.00000
27 -10.5647 2.00000
28 -10.3936 2.00000
29 -10.2030 2.00000
30 -10.0694 2.00000
31 -9.9070 2.00000
32 -9.3371 2.00000
33 -9.0946 2.00000
34 -8.8798 2.00000
35 -8.7184 2.00000
36 -7.7224 2.03995
37 -7.6856 1.96517
38 -7.6616 1.88418
39 -7.4011 0.11727
40 -2.0524 0.00000
41 -0.9607 0.00000
42 0.0078 0.00000
43 0.9485 0.00000
44 1.1392 0.00000
45 1.1632 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.8641 2.00000
2 -31.2297 2.00000
3 -30.5654 2.00000
4 -30.5461 2.00000
5 -30.4220 2.00000
6 -29.6883 2.00000
7 -29.1206 2.00000
8 -28.9622 2.00000
9 -26.6905 2.00000
10 -21.2276 2.00000
11 -15.2418 2.00000
12 -14.7234 2.00000
13 -13.7920 2.00000
14 -13.3791 2.00000
15 -13.1265 2.00000
16 -12.7499 2.00000
17 -12.6814 2.00000
18 -12.3586 2.00000
19 -11.8963 2.00000
20 -11.5863 2.00000
21 -11.4235 2.00000
22 -11.4151 2.00000
23 -11.3430 2.00000
24 -11.0999 2.00000
25 -10.8680 2.00000
26 -10.8060 2.00000
27 -10.5651 2.00000
28 -10.3934 2.00000
29 -10.2030 2.00000
30 -10.0695 2.00000
31 -9.9069 2.00000
32 -9.3373 2.00000
33 -9.0951 2.00000
34 -8.8796 2.00000
35 -8.7182 2.00000
36 -7.7228 2.04045
37 -7.6857 1.96548
38 -7.6614 1.88326
39 -7.3999 0.11244
40 -2.0441 0.00000
41 -0.9598 0.00000
42 0.0077 0.00000
43 0.6963 0.00000
44 1.1078 0.00000
45 1.1872 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.8641 2.00000
2 -31.2297 2.00000
3 -30.5652 2.00000
4 -30.5463 2.00000
5 -30.4221 2.00000
6 -29.6885 2.00000
7 -29.1208 2.00000
8 -28.9619 2.00000
9 -26.6904 2.00000
10 -21.2276 2.00000
11 -15.2415 2.00000
12 -14.7231 2.00000
13 -13.7919 2.00000
14 -13.3798 2.00000
15 -13.1267 2.00000
16 -12.7495 2.00000
17 -12.6810 2.00000
18 -12.3583 2.00000
19 -11.8965 2.00000
20 -11.5862 2.00000
21 -11.4245 2.00000
22 -11.4145 2.00000
23 -11.3450 2.00000
24 -11.0996 2.00000
25 -10.8679 2.00000
26 -10.8054 2.00000
27 -10.5642 2.00000
28 -10.3933 2.00000
29 -10.2048 2.00000
30 -10.0694 2.00000
31 -9.9044 2.00000
32 -9.3370 2.00000
33 -9.0959 2.00000
34 -8.8797 2.00000
35 -8.7179 2.00000
36 -7.7228 2.04041
37 -7.6854 1.96455
38 -7.6620 1.88550
39 -7.4004 0.11471
40 -2.0537 0.00000
41 -1.0459 0.00000
42 0.3817 0.00000
43 0.6527 0.00000
44 1.0041 0.00000
45 1.2801 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.8632 2.00000
2 -31.2287 2.00000
3 -30.5643 2.00000
4 -30.5452 2.00000
5 -30.4212 2.00000
6 -29.6871 2.00000
7 -29.1198 2.00000
8 -28.9609 2.00000
9 -26.6892 2.00000
10 -21.2272 2.00000
11 -15.2412 2.00000
12 -14.7227 2.00000
13 -13.7913 2.00000
14 -13.3786 2.00000
15 -13.1257 2.00000
16 -12.7491 2.00000
17 -12.6804 2.00000
18 -12.3577 2.00000
19 -11.8955 2.00000
20 -11.5855 2.00000
21 -11.4227 2.00000
22 -11.4140 2.00000
23 -11.3420 2.00000
24 -11.0988 2.00000
25 -10.8669 2.00000
26 -10.8050 2.00000
27 -10.5637 2.00000
28 -10.3921 2.00000
29 -10.2020 2.00000
30 -10.0685 2.00000
31 -9.9060 2.00000
32 -9.3362 2.00000
33 -9.0936 2.00000
34 -8.8784 2.00000
35 -8.7175 2.00000
36 -7.7211 2.03810
37 -7.6842 1.96128
38 -7.6603 1.87890
39 -7.3988 0.10836
40 -2.0496 0.00000
41 -0.9334 0.00000
42 0.0527 0.00000
43 0.7824 0.00000
44 1.1447 0.00000
45 1.2270 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 27.862 0.000 -0.001 0.000 0.001 -0.001 0.000
27.862 38.890 0.000 -0.001 0.000 0.001 -0.001 0.000
0.000 0.000 4.394 -0.000 0.001 8.200 -0.001 0.003
-0.001 -0.001 -0.000 4.397 -0.000 -0.001 8.205 -0.000
0.000 0.000 0.001 -0.000 4.397 0.003 -0.000 8.206
0.001 0.001 8.200 -0.001 0.003 15.312 -0.001 0.005
-0.001 -0.001 -0.001 8.205 -0.000 -0.001 15.322 -0.000
0.000 0.000 0.003 -0.000 8.206 0.005 -0.000 15.324
total augmentation occupancy for first ion, spin component: 1
12.846 -6.961 1.375 0.190 -0.617 -0.585 -0.079 0.264
-6.961 4.003 -0.922 -0.124 0.415 0.374 0.049 -0.170
1.375 -0.922 4.770 -0.201 0.626 -1.499 0.085 -0.275
0.190 -0.124 -0.201 6.517 0.071 0.085 -2.244 -0.029
-0.617 0.415 0.626 0.071 6.413 -0.276 -0.029 -2.196
-0.585 0.374 -1.499 0.085 -0.276 0.498 -0.035 0.117
-0.079 0.049 0.085 -2.244 -0.029 -0.035 0.809 0.012
0.264 -0.170 -0.275 -0.029 -2.196 0.117 0.012 0.788
------------------------ 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 811.22061 2431.35540 -1457.50050 -198.63213 105.99126 -250.15475
Hartree 2510.63644 4270.11255 618.67323 -185.78403 101.50849 -182.16687
E(xc) -407.03321 -407.60015 -408.17157 0.21177 0.05814 -0.34339
Local -4375.40282 -7820.00248 -257.31344 386.43219 -215.10084 432.98373
n-local -300.76222 -312.23764 -304.53384 -2.60614 -1.45867 2.19638
augment 146.07195 155.32729 151.45412 0.67565 1.60064 -1.10089
Kinetic 1585.66708 1650.50921 1627.05327 -0.94095 7.85864 -2.02873
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5235167 -12.4571767 -10.2600960 -0.6436431 0.4576607 -0.6145202
in kB -15.2583626 -19.9586061 -16.4384932 -1.0312304 0.7332537 -0.9845704
external PRESSURE = -17.2184873 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
-----------------------------------------------------------------------------------------------
0.312E+02 -.434E+02 -.511E+01 -.316E+02 0.443E+02 0.543E+01 0.583E+00 -.111E+01 -.291E+00 0.219E-02 -.370E-02 -.254E-03
0.294E+02 0.186E+02 -.894E+00 -.340E+02 -.255E+02 0.229E+01 0.477E+01 0.682E+01 -.118E+01 -.131E-02 0.444E-02 0.818E-03
0.713E+02 -.997E+01 -.491E+02 -.886E+02 -.679E+01 0.564E+02 0.173E+02 0.167E+02 -.731E+01 0.169E-04 0.358E-02 0.397E-03
0.204E+02 -.214E+03 0.344E+03 -.158E+02 0.239E+03 -.389E+03 -.457E+01 -.243E+02 0.453E+02 0.142E-02 -.443E-02 0.203E-02
-.143E+03 -.224E+03 -.310E+03 0.169E+03 0.248E+03 0.347E+03 -.265E+02 -.249E+02 -.368E+02 0.981E-04 -.515E-02 -.221E-02
0.387E+03 -.972E+02 -.106E+03 -.438E+03 0.922E+02 0.119E+03 0.508E+02 0.492E+01 -.134E+02 0.427E-02 -.233E-02 -.799E-03
0.358E+03 0.132E+01 -.236E+03 -.393E+03 0.152E+02 0.259E+03 0.352E+02 -.161E+02 -.230E+02 0.363E-02 0.475E-02 -.103E-02
-.377E+02 0.285E+03 -.327E+03 0.530E+02 -.318E+03 0.360E+03 -.154E+02 0.336E+02 -.329E+02 -.411E-02 0.208E-02 0.213E-02
-.463E+03 -.156E+03 0.582E+02 0.512E+03 0.164E+03 -.677E+02 -.489E+02 -.882E+01 0.953E+01 -.121E-01 0.127E-02 0.268E-02
0.281E+03 0.198E+03 0.322E+03 -.308E+03 -.217E+03 -.356E+03 0.277E+02 0.195E+02 0.338E+02 -.103E-02 0.234E-02 0.343E-03
-.181E+03 0.645E+02 0.346E+03 0.212E+03 -.621E+02 -.370E+03 -.307E+02 -.230E+01 0.245E+02 -.101E-01 0.111E-01 -.324E-02
-.358E+03 0.170E+03 -.319E+02 0.362E+03 -.173E+03 0.333E+02 -.395E+01 0.230E+01 -.147E+01 0.173E-03 0.132E-02 0.770E-03
-----------------------------------------------------------------------------------------------
-.637E+01 -.640E+01 0.322E+01 0.114E-12 -.284E-13 -.711E-13 0.642E+01 0.636E+01 -.323E+01 -.169E-01 0.153E-01 0.163E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01535 7.57338 5.39114 0.086163 -0.117403 0.027373
3.18668 3.93904 5.13588 0.102181 -0.104361 0.218082
3.82144 5.93259 5.27188 -0.084042 -0.030959 -0.006208
3.16333 8.30008 3.99840 0.049208 -0.058049 0.003385
3.82923 8.32168 6.51669 -0.028566 0.022906 -0.006513
1.50338 7.43012 5.78425 -0.087775 -0.076617 0.007286
1.98212 4.63831 5.94792 -0.344192 0.435746 0.286967
3.67189 2.87043 6.20736 0.018180 0.123599 0.054123
5.13131 6.28743 5.01100 -0.078890 -0.113291 0.051858
2.27751 3.30386 3.98579 0.054767 -0.044063 -0.258498
4.56555 4.00661 4.18712 0.170072 0.031923 -0.292422
6.09626 3.12399 5.03530 0.142893 -0.069431 -0.085432
-----------------------------------------------------------------------------------
total drift: 0.025226 -0.018788 -0.003207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.8787448260 eV
energy without entropy= -58.8927081238 energy(sigma->0) = -58.88339926
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.944 0.498 2.072
2 0.594 0.900 0.510 2.005
3 1.049 1.883 0.025 2.958
4 1.477 3.743 0.006 5.226
5 1.477 3.743 0.006 5.226
6 1.477 3.745 0.007 5.229
7 1.475 3.751 0.006 5.232
8 1.475 3.751 0.006 5.232
9 1.498 3.625 0.014 5.136
10 1.474 3.752 0.006 5.232
11 1.490 3.676 0.006 5.172
12 1.503 3.534 0.001 5.037
--------------------------------------------------
tot 15.62 37.05 1.09 53.76
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 204.905
User time (sec): 203.717
System time (sec): 1.188
Elapsed time (sec): 205.643
Maximum memory used (kb): 920304.
Average memory used (kb): N/A
Minor page faults: 205098
Major page faults: 0
Voluntary context switches: 5077