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 2025.11.30 21:43:15
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.441 0.545 0.588- 5 1.55 10 1.62 6 1.68
2 0.455 0.250 0.227- 11 0.72
3 0.582 0.562 0.384- 6 1.09 8 1.60
4 0.347 0.753 0.336-
5 0.293 0.553 0.643- 1 1.55
6 0.474 0.578 0.384- 3 1.09 9 1.13 1 1.68
7 0.696 0.706 0.273-
8 0.719 0.578 0.486- 3 1.60
9 0.426 0.459 0.337- 6 1.13
10 0.438 0.490 0.783- 1 1.62
11 0.387 0.268 0.255- 2 0.72
12 0.389 0.776 0.621-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.440527250 0.544687190 0.587733780
0.454768890 0.250318230 0.227134510
0.582386340 0.562155120 0.384187900
0.347357000 0.752776480 0.335772790
0.292694360 0.553223190 0.643458930
0.474183980 0.577727780 0.384263180
0.696082080 0.706337030 0.272789310
0.719389780 0.578357210 0.485609120
0.426247400 0.459464870 0.336984770
0.437997660 0.489519020 0.783166990
0.387386130 0.267631000 0.255317250
0.389369520 0.775877000 0.621423240
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 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
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
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 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 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
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 = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
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 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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 8
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
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 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 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
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.44052725 0.54468719 0.58773378
0.45476889 0.25031823 0.22713451
0.58238634 0.56215512 0.38418790
0.34735700 0.75277648 0.33577279
0.29269436 0.55322319 0.64345893
0.47418398 0.57772778 0.38426318
0.69608208 0.70633703 0.27278931
0.71938978 0.57835721 0.48560912
0.42624740 0.45946487 0.33698477
0.43799766 0.48951902 0.78316699
0.38738613 0.26763100 0.25531725
0.38936952 0.77587700 0.62142324
position of ions in cartesian coordinates (Angst):
4.40527250 4.35749752 4.70187024
4.54768890 2.00254584 1.81707608
5.82386340 4.49724096 3.07350320
3.47357000 6.02221184 2.68618232
2.92694360 4.42578552 5.14767144
4.74183980 4.62182224 3.07410544
6.96082080 5.65069624 2.18231448
7.19389780 4.62685768 3.88487296
4.26247400 3.67571896 2.69587816
4.37997660 3.91615216 6.26533592
3.87386130 2.14104800 2.04253800
3.89369520 6.20701600 4.97138592
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 65902. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1267. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 391 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6276694E+03 (-0.2221075E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5684.89664165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.27324255
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00810666
eigenvalues EBANDS = -376.76929178
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 627.66939295 eV
energy without entropy = 627.66128629 energy(sigma->0) = 627.66669073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5456447E+03 (-0.5272734E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5684.89664165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.27324255
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01288381
eigenvalues EBANDS = -922.39295169
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.02474257 eV
energy without entropy = 82.03762638 energy(sigma->0) = 82.02903717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1047797E+03 (-0.1018291E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5684.89664165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.27324255
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03681977
eigenvalues EBANDS = -1027.14869023
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.75493194 eV
energy without entropy = -22.71811217 energy(sigma->0) = -22.74265868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2926236E+01 (-0.2857340E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5684.89664165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.27324255
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04259986
eigenvalues EBANDS = -1030.06914613
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.68116793 eV
energy without entropy = -25.63856807 energy(sigma->0) = -25.66696798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.9881597E-01 (-0.9856980E-01)
number of electron 62.9999946 magnetization
augmentation part 9.3506322 magnetization
Broyden mixing:
rms(total) = 0.21750E+01 rms(broyden)= 0.21691E+01
rms(prec ) = 0.32429E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5684.89664165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.27324255
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04204544
eigenvalues EBANDS = -1030.16851652
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.77998390 eV
energy without entropy = -25.73793846 energy(sigma->0) = -25.76596875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.9427799E+00 (-0.9025726E+01)
number of electron 62.9999966 magnetization
augmentation part 8.9132873 magnetization
Broyden mixing:
rms(total) = 0.21179E+01 rms(broyden)= 0.21147E+01
rms(prec ) = 0.34372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5148
0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5684.52419934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.15788334
PAW double counting = 4616.08194271 -4654.96353811
entropy T*S EENTRO = -0.02885216
eigenvalues EBANDS = -1032.05144652
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.83720404 eV
energy without entropy = -24.80835189 energy(sigma->0) = -24.82758666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9478259E+01 (-0.1176711E+01)
number of electron 62.9999929 magnetization
augmentation part 8.8251083 magnetization
Broyden mixing:
rms(total) = 0.10855E+01 rms(broyden)= 0.10828E+01
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5649
0.5649 0.5649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5708.09368477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.02237848
PAW double counting = 4750.39035138 -4788.97574342
entropy T*S EENTRO = -0.05544341
eigenvalues EBANDS = -999.13780943
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.35894514 eV
energy without entropy = -15.30350174 energy(sigma->0) = -15.34046401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9969539E+00 (-0.2730895E+00)
number of electron 62.9999937 magnetization
augmentation part 8.9178657 magnetization
Broyden mixing:
rms(total) = 0.69003E+00 rms(broyden)= 0.68968E+00
rms(prec ) = 0.85005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
0.6059 0.7093 1.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5701.34797994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.81241089
PAW double counting = 4893.32619201 -4931.53299100
entropy T*S EENTRO = -0.04099751
eigenvalues EBANDS = -1005.06963173
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.36199125 eV
energy without entropy = -14.32099374 energy(sigma->0) = -14.34832542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2499905E+01 (-0.3250876E+00)
number of electron 62.9999922 magnetization
augmentation part 8.1623581 magnetization
Broyden mixing:
rms(total) = 0.27064E+01 rms(broyden)= 0.27049E+01
rms(prec ) = 0.42461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
1.5805 0.7515 0.6021 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5707.73990988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.41310341
PAW double counting = 5186.90827400 -5224.96139649
entropy T*S EENTRO = -0.01228519
eigenvalues EBANDS = -1001.96068858
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.86189670 eV
energy without entropy = -16.84961151 energy(sigma->0) = -16.85780164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2756553E+01 (-0.1101330E+01)
number of electron 62.9999930 magnetization
augmentation part 8.8334607 magnetization
Broyden mixing:
rms(total) = 0.52543E+00 rms(broyden)= 0.52108E+00
rms(prec ) = 0.84234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
1.9497 0.6618 0.6618 0.4378 0.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5701.42171445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.22151314
PAW double counting = 5219.81786607 -5257.62184615
entropy T*S EENTRO = -0.03143993
eigenvalues EBANDS = -1005.56072810
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.10534340 eV
energy without entropy = -14.07390347 energy(sigma->0) = -14.09486342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1223948E+00 (-0.2854562E-01)
number of electron 62.9999936 magnetization
augmentation part 8.9123928 magnetization
Broyden mixing:
rms(total) = 0.33264E+00 rms(broyden)= 0.32995E+00
rms(prec ) = 0.53234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7762
2.2523 0.6809 0.6809 0.6474 0.2905 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5700.59825199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.22725610
PAW double counting = 5278.93528897 -5316.60665793
entropy T*S EENTRO = -0.03015273
eigenvalues EBANDS = -1006.40143710
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.98294864 eV
energy without entropy = -13.95279592 energy(sigma->0) = -13.97289773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7073272E-01 (-0.1897774E-01)
number of electron 62.9999933 magnetization
augmentation part 8.8407599 magnetization
Broyden mixing:
rms(total) = 0.16671E+00 rms(broyden)= 0.16566E+00
rms(prec ) = 0.24931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
2.2535 0.6666 0.6666 0.6996 0.5109 0.2465 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5699.89676921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.35307443
PAW double counting = 5372.97970765 -5410.52609345
entropy T*S EENTRO = -0.07999392
eigenvalues EBANDS = -1007.23314745
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.91221592 eV
energy without entropy = -13.83222200 energy(sigma->0) = -13.88555128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9167042E-02 (-0.1513037E-02)
number of electron 62.9999934 magnetization
augmentation part 8.8528037 magnetization
Broyden mixing:
rms(total) = 0.71362E-01 rms(broyden)= 0.71308E-01
rms(prec ) = 0.10128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8683
2.3012 1.4164 0.8163 0.8163 0.6142 0.6142 0.2626 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5699.16737321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.32782980
PAW double counting = 5379.47718787 -5416.97982183
entropy T*S EENTRO = -0.08012067
eigenvalues EBANDS = -1007.97175688
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.90304888 eV
energy without entropy = -13.82292822 energy(sigma->0) = -13.87634199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8482381E-02 (-0.9469904E-03)
number of electron 62.9999934 magnetization
augmentation part 8.8532351 magnetization
Broyden mixing:
rms(total) = 0.78762E-01 rms(broyden)= 0.78744E-01
rms(prec ) = 0.12961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
2.4369 1.9158 0.9528 0.7064 0.7064 0.6061 0.6061 0.2606 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5697.16344587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.26039176
PAW double counting = 5397.34483495 -5434.74457263
entropy T*S EENTRO = -0.08029404
eigenvalues EBANDS = -1010.01945145
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.91153126 eV
energy without entropy = -13.83123722 energy(sigma->0) = -13.88476658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5297595E-03 (-0.5555082E-03)
number of electron 62.9999934 magnetization
augmentation part 8.8587980 magnetization
Broyden mixing:
rms(total) = 0.12192E-01 rms(broyden)= 0.11401E-01
rms(prec ) = 0.26387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
2.5571 2.0456 1.0192 1.0192 0.7180 0.7180 0.6138 0.6138 0.2607 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5696.20103596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.24231686
PAW double counting = 5404.15524354 -5441.52790018
entropy T*S EENTRO = -0.07654168
eigenvalues EBANDS = -1010.99514962
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.91206102 eV
energy without entropy = -13.83551934 energy(sigma->0) = -13.88654713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.4266200E-02 (-0.2547486E-03)
number of electron 62.9999935 magnetization
augmentation part 8.8591369 magnetization
Broyden mixing:
rms(total) = 0.25367E-01 rms(broyden)= 0.25291E-01
rms(prec ) = 0.43370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
3.0045 2.2553 1.7779 0.9535 0.9535 0.7183 0.7183 0.6126 0.6126 0.2607
0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5695.35816720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.22780568
PAW double counting = 5404.60179571 -5441.96900518
entropy T*S EENTRO = -0.07455936
eigenvalues EBANDS = -1011.83520291
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.91632722 eV
energy without entropy = -13.84176786 energy(sigma->0) = -13.89147410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2762713E-02 (-0.1106666E-03)
number of electron 62.9999934 magnetization
augmentation part 8.8541624 magnetization
Broyden mixing:
rms(total) = 0.81987E-02 rms(broyden)= 0.80430E-02
rms(prec ) = 0.13707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
3.4131 2.3860 1.6614 1.0180 1.0180 0.7150 0.7150 0.7181 0.6129 0.6129
0.2607 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5694.34339772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.21288780
PAW double counting = 5402.39405653 -5439.76872283
entropy T*S EENTRO = -0.07600832
eigenvalues EBANDS = -1012.82891142
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.91908994 eV
energy without entropy = -13.84308161 energy(sigma->0) = -13.89375383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6548702E-03 (-0.2297357E-04)
number of electron 62.9999934 magnetization
augmentation part 8.8558483 magnetization
Broyden mixing:
rms(total) = 0.41189E-02 rms(broyden)= 0.41157E-02
rms(prec ) = 0.77648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
3.7178 2.4000 1.9794 1.1756 1.1756 0.1055 0.2607 0.7157 0.7157 0.8793
0.6121 0.6121 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5694.00434382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.20323612
PAW double counting = 5401.50912898 -5438.88284711
entropy T*S EENTRO = -0.07596230
eigenvalues EBANDS = -1013.15996271
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.91974481 eV
energy without entropy = -13.84378251 energy(sigma->0) = -13.89442404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6312020E-03 (-0.1556968E-04)
number of electron 62.9999934 magnetization
augmentation part 8.8561527 magnetization
Broyden mixing:
rms(total) = 0.31139E-02 rms(broyden)= 0.31083E-02
rms(prec ) = 0.58693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
4.5055 2.6155 2.1135 1.5619 0.1055 0.2607 1.0045 1.0045 0.7141 0.7141
0.6144 0.6144 0.7375 0.6843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5693.71201218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.19956980
PAW double counting = 5401.28146679 -5438.65944575
entropy T*S EENTRO = -0.07619019
eigenvalues EBANDS = -1013.44477051
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.92037601 eV
energy without entropy = -13.84418582 energy(sigma->0) = -13.89497928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3644946E-03 (-0.9582816E-05)
number of electron 62.9999934 magnetization
augmentation part 8.8572389 magnetization
Broyden mixing:
rms(total) = 0.72042E-02 rms(broyden)= 0.71816E-02
rms(prec ) = 0.11674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
5.2594 2.8838 2.2252 1.7584 1.0906 1.0906 0.1055 0.2607 0.7174 0.7174
0.7790 0.7790 0.6109 0.6109 0.5625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5693.54463176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.19847097
PAW double counting = 5401.05704807 -5438.43813634
entropy T*S EENTRO = -0.07578031
eigenvalues EBANDS = -1013.60871717
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.92074050 eV
energy without entropy = -13.84496019 energy(sigma->0) = -13.89548040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1163542E-03 (-0.4593855E-05)
number of electron 62.9999934 magnetization
augmentation part 8.8571562 magnetization
Broyden mixing:
rms(total) = 0.35648E-02 rms(broyden)= 0.35627E-02
rms(prec ) = 0.58525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
6.1026 3.2945 2.3583 1.8342 1.3643 1.1310 1.1310 0.1055 0.2607 0.7181
0.7181 0.7807 0.7807 0.6115 0.6115 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5693.44601600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.19740410
PAW double counting = 5401.15494899 -5438.53617076
entropy T*S EENTRO = -0.07613354
eigenvalues EBANDS = -1013.70589567
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.92085686 eV
energy without entropy = -13.84472332 energy(sigma->0) = -13.89547901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.9539424E-04 (-0.2658435E-05)
number of electron 62.9999934 magnetization
augmentation part 8.8563616 magnetization
Broyden mixing:
rms(total) = 0.28620E-02 rms(broyden)= 0.28351E-02
rms(prec ) = 0.45290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
6.3730 3.2523 2.4872 1.9486 1.6445 1.1318 1.1318 0.1055 0.2607 0.7187
0.7187 0.7991 0.7991 0.6116 0.6116 0.7037 0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5693.37604157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.19727306
PAW double counting = 5401.51522977 -5438.89574921
entropy T*S EENTRO = -0.07653239
eigenvalues EBANDS = -1013.77613794
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.92095225 eV
energy without entropy = -13.84441986 energy(sigma->0) = -13.89544145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2268997E-04 (-0.3770236E-06)
number of electron 62.9999934 magnetization
augmentation part 8.8564577 magnetization
Broyden mixing:
rms(total) = 0.15862E-02 rms(broyden)= 0.15860E-02
rms(prec ) = 0.25365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
6.8122 3.3159 2.5320 2.1293 1.4309 1.2268 1.2268 0.1055 0.2607 1.0823
0.7185 0.7185 0.9049 0.7430 0.7430 0.6115 0.6115 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5693.34803151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.19692736
PAW double counting = 5401.61641239 -5438.99649645
entropy T*S EENTRO = -0.07643668
eigenvalues EBANDS = -1013.80435609
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.92097494 eV
energy without entropy = -13.84453826 energy(sigma->0) = -13.89549605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3136507E-04 (-0.4299892E-06)
number of electron 62.9999934 magnetization
augmentation part 8.8566357 magnetization
Broyden mixing:
rms(total) = 0.19196E-03 rms(broyden)= 0.16945E-03
rms(prec ) = 0.31299E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
7.0648 3.5875 2.8458 2.3096 1.7502 1.7502 1.1346 1.1346 0.1055 0.2607
0.9103 0.9103 0.7186 0.7186 0.7401 0.7401 0.6117 0.6117 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5693.31917178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.19640859
PAW double counting = 5401.58311490 -5438.96288758
entropy T*S EENTRO = -0.07633625
eigenvalues EBANDS = -1013.83314022
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.92100631 eV
energy without entropy = -13.84467006 energy(sigma->0) = -13.89556089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2161832E-04 (-0.2481098E-06)
number of electron 62.9999934 magnetization
augmentation part 8.8566121 magnetization
Broyden mixing:
rms(total) = 0.18102E-03 rms(broyden)= 0.18001E-03
rms(prec ) = 0.25169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
7.3809 4.1121 2.9830 2.4404 2.0842 1.4074 1.4074 1.1963 1.1963 0.1055
0.2607 0.7187 0.7187 0.9028 0.8805 0.7514 0.7514 0.6117 0.6117 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5693.29878175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.19610048
PAW double counting = 5401.54607645 -5438.92573071
entropy T*S EENTRO = -0.07632255
eigenvalues EBANDS = -1013.85337587
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.92102792 eV
energy without entropy = -13.84470537 energy(sigma->0) = -13.89558707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9737148E-05 (-0.1149763E-06)
number of electron 62.9999934 magnetization
augmentation part 8.8566121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1318.17103659
-Hartree energ DENC = -5693.28897904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.19600847
PAW double counting = 5401.52030538 -5438.90004853
entropy T*S EENTRO = -0.07631867
eigenvalues EBANDS = -1013.86301130
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.92103766 eV
energy without entropy = -13.84471899 energy(sigma->0) = -13.89559810
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -63.3427 2 -62.4570 3 -65.3682 4 -82.4407 5 -85.5371
6 -97.5698 7 -83.8842 8 -85.7341 9 -91.7176 10 -84.3727
11 -55.2721 12 -43.1943
E-fermi : -6.0618 XC(G=0): -2.9403 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -47.2990 2.00000
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32 -6.0133 0.60235
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35 -4.5160 -0.00000
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38 -1.1773 -0.00000
39 -0.6993 0.00000
40 0.3248 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -47.2984 2.00000
2 -34.8062 2.00000
3 -29.8282 2.00000
4 -29.2233 2.00000
5 -27.3399 2.00000
6 -26.6852 2.00000
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25 -7.7594 2.00000
26 -7.4431 2.00000
27 -7.1449 2.00000
28 -6.8269 2.00000
29 -6.7381 2.00002
30 -6.6367 2.00037
31 -6.5100 2.00681
32 -6.0129 0.59932
33 -5.9773 0.35052
34 -5.3878 -0.00002
35 -4.5166 -0.00000
36 -3.8264 -0.00000
37 -3.7638 -0.00000
38 -1.1769 -0.00000
39 -0.6945 0.00000
40 0.4552 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -47.2985 2.00000
2 -34.8060 2.00000
3 -29.8280 2.00000
4 -29.2232 2.00000
5 -27.3401 2.00000
6 -26.6853 2.00000
7 -25.9758 2.00000
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11 -19.3085 2.00000
12 -15.3616 2.00000
13 -14.3446 2.00000
14 -13.8139 2.00000
15 -13.4013 2.00000
16 -11.1572 2.00000
17 -10.9157 2.00000
18 -10.5681 2.00000
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20 -10.0065 2.00000
21 -9.2040 2.00000
22 -8.3994 2.00000
23 -8.2927 2.00000
24 -8.1287 2.00000
25 -7.7501 2.00000
26 -7.4430 2.00000
27 -7.1237 2.00000
28 -6.8278 2.00000
29 -6.7371 2.00002
30 -6.6314 2.00043
31 -6.5572 2.00256
32 -6.0211 0.66337
33 -5.9779 0.35424
34 -5.3710 -0.00001
35 -4.5054 -0.00000
36 -3.8269 -0.00000
37 -3.7545 -0.00000
38 -1.1608 -0.00000
39 -0.6944 0.00000
40 0.3801 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -47.2987 2.00000
2 -34.8058 2.00000
3 -29.8282 2.00000
4 -29.2231 2.00000
5 -27.3398 2.00000
6 -26.6854 2.00000
7 -25.9755 2.00000
8 -24.8162 2.00000
9 -23.4335 2.00000
10 -22.1746 2.00000
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12 -15.3645 2.00000
13 -14.3444 2.00000
14 -13.8129 2.00000
15 -13.4010 2.00000
16 -11.1552 2.00000
17 -10.9137 2.00000
18 -10.5678 2.00000
19 -10.3693 2.00000
20 -10.0075 2.00000
21 -9.2016 2.00000
22 -8.3987 2.00000
23 -8.2928 2.00000
24 -8.1326 2.00000
25 -7.7597 2.00000
26 -7.4395 2.00000
27 -7.1447 2.00000
28 -6.8261 2.00000
29 -6.7409 2.00002
30 -6.6350 2.00039
31 -6.5086 2.00699
32 -6.0156 0.62003
33 -5.9774 0.35158
34 -5.3883 -0.00002
35 -4.5121 -0.00000
36 -3.8250 -0.00000
37 -3.7600 -0.00000
38 -1.1549 -0.00000
39 -0.6969 0.00000
40 0.5293 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -47.2990 2.00000
2 -34.8065 2.00000
3 -29.8287 2.00000
4 -29.2238 2.00000
5 -27.3404 2.00000
6 -26.6857 2.00000
7 -25.9759 2.00000
8 -24.8163 2.00000
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10 -22.1762 2.00000
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12 -15.3620 2.00000
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25 -7.7502 2.00000
26 -7.4435 2.00000
27 -7.1245 2.00000
28 -6.8293 2.00000
29 -6.7382 2.00002
30 -6.6324 2.00041
31 -6.5574 2.00255
32 -6.0214 0.66568
33 -5.9782 0.35650
34 -5.3720 -0.00001
35 -4.5073 -0.00000
36 -3.8280 -0.00000
37 -3.7541 -0.00000
38 -1.1630 -0.00000
39 -0.6957 0.00000
40 0.4455 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -47.2990 2.00000
2 -34.8062 2.00000
3 -29.8286 2.00000
4 -29.2236 2.00000
5 -27.3404 2.00000
6 -26.6859 2.00000
7 -25.9760 2.00000
8 -24.8164 2.00000
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10 -22.1750 2.00000
11 -19.3087 2.00000
12 -15.3647 2.00000
13 -14.3448 2.00000
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21 -9.2021 2.00000
22 -8.3996 2.00000
23 -8.2936 2.00000
24 -8.1326 2.00000
25 -7.7598 2.00000
26 -7.4399 2.00000
27 -7.1452 2.00000
28 -6.8272 2.00000
29 -6.7413 2.00002
30 -6.6355 2.00038
31 -6.5092 2.00690
32 -6.0160 0.62314
33 -5.9777 0.35357
34 -5.3889 -0.00002
35 -4.5145 -0.00000
36 -3.8270 -0.00000
37 -3.7597 -0.00000
38 -1.1568 -0.00000
39 -0.6963 0.00000
40 0.5795 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -47.2998 2.00000
2 -34.8075 2.00000
3 -29.8294 2.00000
4 -29.2248 2.00000
5 -27.3416 2.00000
6 -26.6868 2.00000
7 -25.9773 2.00000
8 -24.8166 2.00000
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12 -15.3650 2.00000
13 -14.3452 2.00000
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28 -6.8274 2.00000
29 -6.7438 2.00002
30 -6.6336 2.00040
31 -6.5611 2.00235
32 -6.0265 0.70614
33 -5.9747 0.33444
34 -5.3729 -0.00001
35 -4.5101 -0.00000
36 -3.8289 -0.00000
37 -3.7482 -0.00000
38 -1.1572 -0.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -47.2985 2.00000
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3 -29.8284 2.00000
4 -29.2235 2.00000
5 -27.3402 2.00000
6 -26.6857 2.00000
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36 -3.8275 -0.00000
37 -3.7468 -0.00000
38 -1.1545 -0.00000
39 -0.6853 0.00000
40 0.5952 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
10.488 13.955 0.001 0.002 -0.009 -0.004 -0.004 0.028
13.955 18.566 0.002 0.003 -0.012 -0.006 -0.004 0.037
0.001 0.002 -4.651 0.001 -0.001 9.124 -0.002 0.002
0.002 0.003 0.001 -4.656 -0.003 -0.002 9.130 0.006
-0.009 -0.012 -0.001 -0.003 -4.649 0.002 0.006 9.118
-0.004 -0.006 9.124 -0.002 0.002 -20.049 0.004 -0.005
-0.004 -0.004 -0.002 9.130 0.006 0.004 -20.058 -0.014
0.028 0.037 0.002 0.006 9.118 -0.005 -0.014 -20.035
total augmentation occupancy for first ion, spin component: 1
3.367 -1.186 0.034 0.223 -0.381 0.001 0.014 -0.049
-1.186 1.005 -0.046 -0.372 0.472 -0.001 -0.007 0.036
0.034 -0.046 0.736 -0.017 -0.027 0.034 -0.009 -0.003
0.223 -0.372 -0.017 0.938 -0.145 -0.009 0.067 -0.012
-0.381 0.472 -0.027 -0.145 0.966 -0.003 -0.010 0.069
0.001 -0.001 0.034 -0.009 -0.003 0.002 -0.001 -0.000
0.014 -0.007 -0.009 0.067 -0.010 -0.001 0.008 -0.002
-0.049 0.036 -0.003 -0.012 0.069 -0.000 -0.002 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------